smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1cc(/C=C\C(=O)NC[C@H](C)[NH+]2CCOCC2)cc(OC)c1OC ZINC000098006644 789184529 /nfs/dbraw/zinc/18/45/29/789184529.db2.gz UFBFICZLSIPGAK-GXMNPTEKSA-N 1 2 364.442 1.563 50 0 FDAALO Cc1onc(N)c1S(=O)(=O)NCc1ccc(C)[nH+]c1N1CCCC1 ZINC000809833074 844507671 /nfs/dbraw/zinc/50/76/71/844507671.db2.gz XAEKWVRWGJGWJC-UHFFFAOYSA-N 1 2 351.432 1.347 50 0 FDAALO Cc1ccccc1C[N@@H+]1CCNC(=O)[C@H]1CC(=O)NCCc1ccccn1 ZINC000011844199 894569783 /nfs/dbraw/zinc/56/97/83/894569783.db2.gz KOEHNMMXGVPTKO-LJQANCHMSA-N 1 2 366.465 1.439 50 0 FDAALO Cc1ccccc1C[N@H+]1CCNC(=O)[C@H]1CC(=O)NCCc1ccccn1 ZINC000011844199 894569799 /nfs/dbraw/zinc/56/97/99/894569799.db2.gz KOEHNMMXGVPTKO-LJQANCHMSA-N 1 2 366.465 1.439 50 0 FDAALO CCn1cc(C[N@@H+]2CCOC3(CCN(C(=O)c4cccn4C)CC3)C2)cn1 ZINC000823603733 921972493 /nfs/dbraw/zinc/97/24/93/921972493.db2.gz OXUAWAYJOBLHDY-UHFFFAOYSA-N 1 2 371.485 1.749 50 0 FDAALO CCn1cc(C[N@H+]2CCOC3(CCN(C(=O)c4cccn4C)CC3)C2)cn1 ZINC000823603733 921972498 /nfs/dbraw/zinc/97/24/98/921972498.db2.gz OXUAWAYJOBLHDY-UHFFFAOYSA-N 1 2 371.485 1.749 50 0 FDAALO COC[C@H]1CCCN1S(=O)(=O)NCc1ccccc1-n1cc[nH+]c1 ZINC000824371030 922958341 /nfs/dbraw/zinc/95/83/41/922958341.db2.gz NSHDDVJYPQPBAH-OAHLLOKOSA-N 1 2 350.444 1.318 50 0 FDAALO c1ccc(C[N@@H+](Cc2cnc(N3CCOCC3)nc2)C[C@@H]2CCCO2)nc1 ZINC000952966903 960281914 /nfs/dbraw/zinc/28/19/14/960281914.db2.gz KSOWWCBIGDVABA-IBGZPJMESA-N 1 2 369.469 1.889 50 0 FDAALO c1ccc(C[N@H+](Cc2cnc(N3CCOCC3)nc2)C[C@@H]2CCCO2)nc1 ZINC000952966903 960281918 /nfs/dbraw/zinc/28/19/18/960281918.db2.gz KSOWWCBIGDVABA-IBGZPJMESA-N 1 2 369.469 1.889 50 0 FDAALO Cc1nnc(C[NH+]2CCC(CNC(=O)c3ccc(N(C)C)nc3)CC2)s1 ZINC000952981349 960294281 /nfs/dbraw/zinc/29/42/81/960294281.db2.gz HOLPPYMTBMLAJJ-UHFFFAOYSA-N 1 2 374.514 1.950 50 0 FDAALO O=C(N[C@H]1CCN(CC(F)(F)F)C1=O)N1CCC[C@@H](c2[nH]cc[nH+]2)C1 ZINC000264809560 179208344 /nfs/dbraw/zinc/20/83/44/179208344.db2.gz SJMOVSQFZDYPNG-MNOVXSKESA-N 1 2 359.352 1.462 50 0 FDAALO COC(=O)c1[nH]c2cc(C)ccc2c1NC(=O)C[N@@H+](C)CC(OC)OC ZINC000002436117 204039234 /nfs/dbraw/zinc/03/92/34/204039234.db2.gz GQTAXNKWLGOLIS-UHFFFAOYSA-N 1 2 363.414 1.752 50 0 FDAALO COC(=O)c1[nH]c2cc(C)ccc2c1NC(=O)C[N@H+](C)CC(OC)OC ZINC000002436117 204039240 /nfs/dbraw/zinc/03/92/40/204039240.db2.gz GQTAXNKWLGOLIS-UHFFFAOYSA-N 1 2 363.414 1.752 50 0 FDAALO Cc1ccc2nc3c(cc(C(=O)NCCCn4cc[nH+]c4)n3C)c(=O)n2c1 ZINC000002438552 204040160 /nfs/dbraw/zinc/04/01/60/204040160.db2.gz VEPFFALGQKWZRR-UHFFFAOYSA-N 1 2 364.409 1.511 50 0 FDAALO CCCCOC(=O)Cn1c2ccccc2n(CC[NH+]2CCOCC2)c1=N ZINC000002267090 204030979 /nfs/dbraw/zinc/03/09/79/204030979.db2.gz LGUTYYMXMUAHRJ-UHFFFAOYSA-N 1 2 360.458 1.598 50 0 FDAALO CNC(=O)NC(=O)[C@H](C)[N@H+](C)CC(=O)Nc1ccccc1Br ZINC000008120838 204317717 /nfs/dbraw/zinc/31/77/17/204317717.db2.gz VGUSDJMXADXBIU-VIFPVBQESA-N 1 2 371.235 1.164 50 0 FDAALO CNC(=O)NC(=O)[C@H](C)[N@@H+](C)CC(=O)Nc1ccccc1Br ZINC000008120838 204317721 /nfs/dbraw/zinc/31/77/21/204317721.db2.gz VGUSDJMXADXBIU-VIFPVBQESA-N 1 2 371.235 1.164 50 0 FDAALO C[C@@H](Sc1nnnn1C1CC1)C(=O)N1CC[NH+](Cc2ccccc2)CC1 ZINC000022185743 204771622 /nfs/dbraw/zinc/77/16/22/204771622.db2.gz DRGNELHLPXDGSL-CQSZACIVSA-N 1 2 372.498 1.833 50 0 FDAALO CN1C(=O)CO[C@@H](C(=O)N2CC[NH+](C)CC2)[C@@H]1c1ccc(Cl)cc1 ZINC000072241389 205030882 /nfs/dbraw/zinc/03/08/82/205030882.db2.gz QNZGJXRKTJYSRQ-JKSUJKDBSA-N 1 2 351.834 1.012 50 0 FDAALO O=C(CN1CCCCCC1=O)N1CC[NH+](CCOc2ccccc2)CC1 ZINC000045599972 205124051 /nfs/dbraw/zinc/12/40/51/205124051.db2.gz HGEBMVBYWHUFSI-UHFFFAOYSA-N 1 2 359.470 1.612 50 0 FDAALO C[N@H+](CC(=O)N1CCN(Cc2cccc(F)c2)CC1)Cc1ccncc1 ZINC000055053940 205204221 /nfs/dbraw/zinc/20/42/21/205204221.db2.gz IAZFKNFYDZWSAB-UHFFFAOYSA-N 1 2 356.445 1.997 50 0 FDAALO C[N@@H+](CC(=O)N1CCN(Cc2cccc(F)c2)CC1)Cc1ccncc1 ZINC000055053940 205204223 /nfs/dbraw/zinc/20/42/23/205204223.db2.gz IAZFKNFYDZWSAB-UHFFFAOYSA-N 1 2 356.445 1.997 50 0 FDAALO O=C(COC[C@H]1CCCCO1)N1CC[NH+](Cc2ccccc2CO)CC1 ZINC000055119223 205208133 /nfs/dbraw/zinc/20/81/33/205208133.db2.gz IBWHKOYMLIZUHZ-LJQANCHMSA-N 1 2 362.470 1.409 50 0 FDAALO COc1ccc(S(=O)(=O)NCCC[NH+]2C[C@H](C)O[C@@H](C)C2)c(C)c1 ZINC000055219269 205212325 /nfs/dbraw/zinc/21/23/25/205212325.db2.gz RZINSIGUCWGATE-GJZGRUSLSA-N 1 2 356.488 1.781 50 0 FDAALO CCOC(=O)C1C(C[NH+]2CCSCC2)=NC(=O)N[C@@H]1c1ccccc1 ZINC000057414360 205239809 /nfs/dbraw/zinc/23/98/09/205239809.db2.gz FULJYVLEHRXZKM-MRXNPFEDSA-N 1 2 361.467 1.907 50 0 FDAALO NC(=O)NC(=O)CC[N@@H+]1CCO[C@H](c2cccc(Br)c2)C1 ZINC000058186178 205256585 /nfs/dbraw/zinc/25/65/85/205256585.db2.gz MWMJSNNFTXNDBT-LBPRGKRZSA-N 1 2 356.220 1.407 50 0 FDAALO NC(=O)NC(=O)CC[N@H+]1CCO[C@H](c2cccc(Br)c2)C1 ZINC000058186178 205256588 /nfs/dbraw/zinc/25/65/88/205256588.db2.gz MWMJSNNFTXNDBT-LBPRGKRZSA-N 1 2 356.220 1.407 50 0 FDAALO O=C(Nc1ccc(CCO)cc1)c1ccc(C[N@@H+]2CCNC(=O)C2)cc1 ZINC000065467681 205354438 /nfs/dbraw/zinc/35/44/38/205354438.db2.gz DSNXIEGZQRHVGF-UHFFFAOYSA-N 1 2 353.422 1.406 50 0 FDAALO O=C(Nc1ccc(CCO)cc1)c1ccc(C[N@H+]2CCNC(=O)C2)cc1 ZINC000065467681 205354443 /nfs/dbraw/zinc/35/44/43/205354443.db2.gz DSNXIEGZQRHVGF-UHFFFAOYSA-N 1 2 353.422 1.406 50 0 FDAALO C[C@@]12CCC(=O)N1[C@H](C(=O)N1CC[NH+](Cc3ccsc3)CC1)CS2 ZINC000065504815 205355273 /nfs/dbraw/zinc/35/52/73/205355273.db2.gz KZJBZEFPDYUMND-WMLDXEAASA-N 1 2 365.524 1.846 50 0 FDAALO C[N@@H+]1CCCn2nc(C(=O)NCc3ccccc3Cn3cccn3)cc2C1 ZINC000065527194 205357321 /nfs/dbraw/zinc/35/73/21/205357321.db2.gz NQORQGQAJBZFPS-UHFFFAOYSA-N 1 2 364.453 1.893 50 0 FDAALO C[N@H+]1CCCn2nc(C(=O)NCc3ccccc3Cn3cccn3)cc2C1 ZINC000065527194 205357323 /nfs/dbraw/zinc/35/73/23/205357323.db2.gz NQORQGQAJBZFPS-UHFFFAOYSA-N 1 2 364.453 1.893 50 0 FDAALO Cc1ccccc1NC(=O)CC(=O)N1CCC(O)(Cn2cc[nH+]c2)CC1 ZINC000065373811 205341863 /nfs/dbraw/zinc/34/18/63/205341863.db2.gz BYXQJHNMMHCMMB-UHFFFAOYSA-N 1 2 356.426 1.574 50 0 FDAALO CC(C)Cc1cc(C(=O)NCc2cccnc2-n2cc[nH+]c2)[nH]c(=O)n1 ZINC000067513524 205375379 /nfs/dbraw/zinc/37/53/79/205375379.db2.gz HFJFFNLAKDSUGN-UHFFFAOYSA-N 1 2 352.398 1.479 50 0 FDAALO CN(Cc1cccnc1Cl)C(=O)c1cc(C[N@@H+]2CCC[C@H](O)C2)on1 ZINC000067674887 205382035 /nfs/dbraw/zinc/38/20/35/205382035.db2.gz PSQQAVCTJXJZIA-ZDUSSCGKSA-N 1 2 364.833 1.952 50 0 FDAALO CN(Cc1cccnc1Cl)C(=O)c1cc(C[N@H+]2CCC[C@H](O)C2)on1 ZINC000067674887 205382040 /nfs/dbraw/zinc/38/20/40/205382040.db2.gz PSQQAVCTJXJZIA-ZDUSSCGKSA-N 1 2 364.833 1.952 50 0 FDAALO COC(=O)[C@H](c1cc(F)c(F)c(F)c1)N(C)CC[N@@H+]1CCOC[C@@H]1C ZINC000170607495 206273027 /nfs/dbraw/zinc/27/30/27/206273027.db2.gz QQJSMXRDLAFWSN-ZBEGNZNMSA-N 1 2 360.376 1.971 50 0 FDAALO COC(=O)[C@H](c1cc(F)c(F)c(F)c1)N(C)CC[N@H+]1CCOC[C@@H]1C ZINC000170607495 206273033 /nfs/dbraw/zinc/27/30/33/206273033.db2.gz QQJSMXRDLAFWSN-ZBEGNZNMSA-N 1 2 360.376 1.971 50 0 FDAALO NC(=O)[C@H]1CC[C@@H](C(=O)NCc2[nH+]ccn2CCCc2ccccc2)O1 ZINC000170608056 206273650 /nfs/dbraw/zinc/27/36/50/206273650.db2.gz SYULVNKLTYTSSK-CVEARBPZSA-N 1 2 356.426 1.165 50 0 FDAALO CNC(=O)c1ccc(NC(=O)C[N@H+](C)Cc2ccc3c(c2)OCO3)cc1 ZINC000015521201 206316367 /nfs/dbraw/zinc/31/63/67/206316367.db2.gz JCWDBFBKGSPUEF-UHFFFAOYSA-N 1 2 355.394 1.845 50 0 FDAALO CNC(=O)c1ccc(NC(=O)C[N@@H+](C)Cc2ccc3c(c2)OCO3)cc1 ZINC000015521201 206316370 /nfs/dbraw/zinc/31/63/70/206316370.db2.gz JCWDBFBKGSPUEF-UHFFFAOYSA-N 1 2 355.394 1.845 50 0 FDAALO COc1cccc(CN2CCS(=O)(=O)CC2)c1OCCn1cc[nH+]c1 ZINC000216289722 206357913 /nfs/dbraw/zinc/35/79/13/206357913.db2.gz NTCIUARTYWXMAE-UHFFFAOYSA-N 1 2 365.455 1.201 50 0 FDAALO COc1ccc2[nH]c3c(c2c1)CC[NH2+][C@H]3c1c(O)[nH]c(=O)n(C(C)C)c1=O ZINC000020611218 206343112 /nfs/dbraw/zinc/34/31/12/206343112.db2.gz BOVKLGFQEVHRFW-INIZCTEOSA-N 1 2 370.409 1.548 50 0 biogenic FDAALO COc1cc(C[N@@H+]2CCN3C(=O)CNC(=O)[C@H]3C2)ccc1OCC=C(C)C ZINC000216029404 206354281 /nfs/dbraw/zinc/35/42/81/206354281.db2.gz DUGLZILPHQWVOP-MRXNPFEDSA-N 1 2 373.453 1.183 50 0 FDAALO COc1cc(C[N@H+]2CCN3C(=O)CNC(=O)[C@H]3C2)ccc1OCC=C(C)C ZINC000216029404 206354285 /nfs/dbraw/zinc/35/42/85/206354285.db2.gz DUGLZILPHQWVOP-MRXNPFEDSA-N 1 2 373.453 1.183 50 0 FDAALO Cc1nn2c(ncc(C(=O)N(C)Cc3ccccc3C[NH+](C)C)c2=O)[nH]1 ZINC000219482474 206385663 /nfs/dbraw/zinc/38/56/63/206385663.db2.gz CTYIFSBTCWWUGX-UHFFFAOYSA-N 1 2 354.414 1.060 50 0 FDAALO CCOc1ccccc1C[N@@H+]1CCn2nc([C@H](O)CC(=O)N(C)C)cc2C1 ZINC000219883919 206391851 /nfs/dbraw/zinc/39/18/51/206391851.db2.gz KOIAISRZYJZHIL-GOSISDBHSA-N 1 2 372.469 1.809 50 0 FDAALO CCOc1ccccc1C[N@H+]1CCn2nc([C@H](O)CC(=O)N(C)C)cc2C1 ZINC000219883919 206391855 /nfs/dbraw/zinc/39/18/55/206391855.db2.gz KOIAISRZYJZHIL-GOSISDBHSA-N 1 2 372.469 1.809 50 0 FDAALO C[N@H+](CC(=O)N[C@@H]1CCOC[C@H]1Oc1ccccn1)Cc1cccnc1 ZINC000219921228 206393854 /nfs/dbraw/zinc/39/38/54/206393854.db2.gz CGWKBJVMUWGBAY-IAGOWNOFSA-N 1 2 356.426 1.261 50 0 FDAALO C[N@@H+](CC(=O)N[C@@H]1CCOC[C@H]1Oc1ccccn1)Cc1cccnc1 ZINC000219921228 206393859 /nfs/dbraw/zinc/39/38/59/206393859.db2.gz CGWKBJVMUWGBAY-IAGOWNOFSA-N 1 2 356.426 1.261 50 0 FDAALO O=C(CSc1nnnn1C1CC1)N1CC[NH+](Cc2cccs2)CC1 ZINC000023717947 220432339 /nfs/dbraw/zinc/43/23/39/220432339.db2.gz CAAVWBZDQCUDJQ-UHFFFAOYSA-N 1 2 364.500 1.506 50 0 FDAALO Nc1cc(N2CCC3(CC(=O)N(Cc4ccccc4)C3)CC2)nc(N)[nH+]1 ZINC000077341643 132181138 /nfs/dbraw/zinc/18/11/38/132181138.db2.gz IQWMKNQSUKSNJQ-UHFFFAOYSA-N 1 2 352.442 1.660 50 0 FDAALO Nc1cc(N2CCC3(CC(=O)N(Cc4ccccc4)C3)CC2)[nH+]c(N)n1 ZINC000077341643 132181142 /nfs/dbraw/zinc/18/11/42/132181142.db2.gz IQWMKNQSUKSNJQ-UHFFFAOYSA-N 1 2 352.442 1.660 50 0 FDAALO COc1cccc2c1OC[C@@H](C(=O)N1CCN(c3cccc[nH+]3)CC1)C2 ZINC000091690191 132203370 /nfs/dbraw/zinc/20/33/70/132203370.db2.gz LCENCBUQCCDMSK-INIZCTEOSA-N 1 2 353.422 1.990 50 0 FDAALO CCn1c(Cn2cncn2)nnc1C1CCN(c2cc(C)[nH+]cn2)CC1 ZINC000092097342 132206026 /nfs/dbraw/zinc/20/60/26/132206026.db2.gz LIGBTPGROPPCIJ-UHFFFAOYSA-N 1 2 353.434 1.420 50 0 FDAALO CC1(C)CC(=O)N(CCCC(=O)NCC[NH+]2CCOCC2)c2ccccc21 ZINC000096184043 132221895 /nfs/dbraw/zinc/22/18/95/132221895.db2.gz IUHOCIKBYYNOSX-UHFFFAOYSA-N 1 2 373.497 1.930 50 0 FDAALO CCOCc1cc(C[NH+]2CCN(c3ncc[nH]c3=O)CC2)ccc1OC ZINC000097604172 132229931 /nfs/dbraw/zinc/22/99/31/132229931.db2.gz HNBAOMBHVCPXQI-UHFFFAOYSA-N 1 2 358.442 1.637 50 0 FDAALO Cn1ncc(N2CCN(Cc3c[nH+]cn3C3CCCCC3)CC2)cc1=O ZINC000252478159 132292148 /nfs/dbraw/zinc/29/21/48/132292148.db2.gz AESAVLKEFLYEPX-UHFFFAOYSA-N 1 2 356.474 1.804 50 0 FDAALO Cn1ncc(N2CC[NH+](Cc3cncn3C3CCCCC3)CC2)cc1=O ZINC000252478159 132292149 /nfs/dbraw/zinc/29/21/49/132292149.db2.gz AESAVLKEFLYEPX-UHFFFAOYSA-N 1 2 356.474 1.804 50 0 FDAALO NNc1nc(Nc2cccc(Br)c2)nc(N2CCOCC2)[nH+]1 ZINC000001500100 132382199 /nfs/dbraw/zinc/38/21/99/132382199.db2.gz XCQMSYJASCWSQO-UHFFFAOYSA-N 1 2 366.223 1.500 50 0 FDAALO CS(=O)(=O)c1ccc([C@@H](O)C[NH+]2CCN(c3ccccc3)CC2)cc1 ZINC000033826135 132933787 /nfs/dbraw/zinc/93/37/87/132933787.db2.gz QIZHAZYEDXKCRA-IBGZPJMESA-N 1 2 360.479 1.946 50 0 FDAALO O=C(CCCC(=O)N1CCN(c2cccc[nH+]2)CC1)NCc1ccncc1 ZINC000044920691 136121747 /nfs/dbraw/zinc/12/17/47/136121747.db2.gz NYGBQJUBQONNIW-UHFFFAOYSA-N 1 2 367.453 1.612 50 0 FDAALO O=C(NCc1cc[nH+]c(N2CCOCC2)c1)c1cc2c(cc1O)OCO2 ZINC000048276162 136123217 /nfs/dbraw/zinc/12/32/17/136123217.db2.gz LVRBANALNIYNRV-UHFFFAOYSA-N 1 2 357.366 1.283 50 0 FDAALO C[NH+]1CCN(C(=O)c2cncc(N3CCC4(CCOCC4)CC3)n2)CC1 ZINC000071762795 136140640 /nfs/dbraw/zinc/14/06/40/136140640.db2.gz WRXSVXOSVIOJGO-UHFFFAOYSA-N 1 2 359.474 1.261 50 0 FDAALO O=C(CCc1cn2ccccc2[nH+]1)NCc1cc(N2CCOCC2)ncn1 ZINC000072408367 136145349 /nfs/dbraw/zinc/14/53/49/136145349.db2.gz KPMCROLWBMCGKQ-UHFFFAOYSA-N 1 2 366.425 1.210 50 0 FDAALO OCC[C@H]1CN(c2ncnc3nc[nH]c32)CC[N@@H+]1Cc1ccc(F)c(F)c1 ZINC000072473078 136149002 /nfs/dbraw/zinc/14/90/02/136149002.db2.gz NAPHFKBHGDQZLG-ZDUSSCGKSA-N 1 2 374.395 1.704 50 0 FDAALO OCC[C@H]1CN(c2ncnc3nc[nH]c32)CC[N@H+]1Cc1ccc(F)c(F)c1 ZINC000072473078 136149003 /nfs/dbraw/zinc/14/90/03/136149003.db2.gz NAPHFKBHGDQZLG-ZDUSSCGKSA-N 1 2 374.395 1.704 50 0 FDAALO CC[C@@H](NC(=O)N1CC[NH+]([C@H](C)C(=O)N2CCCC2)CC1)c1ccncc1 ZINC000088587427 172234058 /nfs/dbraw/zinc/23/40/58/172234058.db2.gz AZFLWGPIQPTEQG-SJLPKXTDSA-N 1 2 373.501 1.871 50 0 FDAALO CC[N@@H+]1C[C@@H](C)N(S(=O)(=O)c2cc(COC)ccc2OC)C[C@H]1C ZINC000330594023 259152528 /nfs/dbraw/zinc/15/25/28/259152528.db2.gz ARJLDPZHZRJUHI-ZIAGYGMSSA-N 1 2 356.488 1.945 50 0 FDAALO CC[N@H+]1C[C@@H](C)N(S(=O)(=O)c2cc(COC)ccc2OC)C[C@H]1C ZINC000330594023 259152529 /nfs/dbraw/zinc/15/25/29/259152529.db2.gz ARJLDPZHZRJUHI-ZIAGYGMSSA-N 1 2 356.488 1.945 50 0 FDAALO Cc1ccc(N2CC[NH+](CCCN(C)[C@@H]3CCS(=O)(=O)C3)CC2)cc1 ZINC000019772697 263376751 /nfs/dbraw/zinc/37/67/51/263376751.db2.gz CTCDNFPNAWOKFT-LJQANCHMSA-N 1 2 365.543 1.626 50 0 FDAALO Cc1cc(C)n(CCC(=O)N2CCC(Oc3cc[nH+]cc3)CC2)c(=O)n1 ZINC000426420811 263585013 /nfs/dbraw/zinc/58/50/13/263585013.db2.gz SAKHVQNAQHIIRL-UHFFFAOYSA-N 1 2 356.426 1.715 50 0 FDAALO N=c1n(CC[NH+]2CCOCC2)c2ccccc2n1CC(=O)c1ccco1 ZINC000000858726 518221588 /nfs/dbraw/zinc/22/15/88/518221588.db2.gz AKUCIVNUTIYMOT-UHFFFAOYSA-N 1 2 354.410 1.730 50 0 FDAALO Cc1[nH+]c2ccccc2n1CCNC(=O)c1cc(S(N)(=O)=O)ccc1C ZINC000010737433 518543886 /nfs/dbraw/zinc/54/38/86/518543886.db2.gz PXSGEDGGTQIGIN-UHFFFAOYSA-N 1 2 372.450 1.731 50 0 FDAALO CN(c1[nH+]cccc1CNS(=O)(=O)N1CCOCC1)C1CCCCC1 ZINC000012075182 518585196 /nfs/dbraw/zinc/58/51/96/518585196.db2.gz DEPMJIYZETVPON-UHFFFAOYSA-N 1 2 368.503 1.517 50 0 FDAALO CN(c1[nH+]cccc1CNC(=O)C[C@@H]1NC(=O)NC1=O)C1CCCCC1 ZINC000012465081 518617309 /nfs/dbraw/zinc/61/73/09/518617309.db2.gz JOJJQUYVNCVQHV-AWEZNQCLSA-N 1 2 359.430 1.065 50 0 FDAALO Cn1cc[nH+]c1[C@H](NS(=O)(=O)N1CCCCC1)c1cccc(F)c1 ZINC000012525133 518618840 /nfs/dbraw/zinc/61/88/40/518618840.db2.gz CGOQTBHMYYAMEF-OAHLLOKOSA-N 1 2 352.435 1.969 50 0 FDAALO O=C1N[C@@H](Cc2ccccc2)C(=O)N1C[NH+]1CCN(c2ccccc2)CC1 ZINC000013101542 518650245 /nfs/dbraw/zinc/65/02/45/518650245.db2.gz BPBZZVHACCGBAB-IBGZPJMESA-N 1 2 364.449 1.929 50 0 FDAALO Cn1c(CCNC(=O)[C@@H]2COc3ccccc3O2)[nH+]c2cc(N)ccc21 ZINC000013689622 518665626 /nfs/dbraw/zinc/66/56/26/518665626.db2.gz QUHITKTYXUYZQP-KRWDZBQOSA-N 1 2 352.394 1.654 50 0 FDAALO CC(C)Cn1nc(C(=O)N2CCCC2)c2c1CC[C@@H]([NH+]1CCOCC1)C2 ZINC000014745033 518697497 /nfs/dbraw/zinc/69/74/97/518697497.db2.gz KLKMBMWIMRXNIO-MRXNPFEDSA-N 1 2 360.502 1.965 50 0 FDAALO O=C(NCc1ccc[nH+]c1N1CCC[C@H](O)C1)c1cccc2nccnc21 ZINC000015072508 518706947 /nfs/dbraw/zinc/70/69/47/518706947.db2.gz OOELQIMTSNVBPC-HNNXBMFYSA-N 1 2 363.421 1.916 50 0 FDAALO Cc1cc(NC(=O)c2ccc(N3C(=O)[C@H](C)CS3(=O)=O)cc2)cc[nH+]1 ZINC000015843054 518736341 /nfs/dbraw/zinc/73/63/41/518736341.db2.gz CJZDLYAAGQRUQD-LLVKDONJSA-N 1 2 359.407 1.955 50 0 FDAALO Cc1cc(C)c(C)c(S(=O)(=O)N2CC[NH+](CCC(N)=O)CC2)c1C ZINC000018993404 518801089 /nfs/dbraw/zinc/80/10/89/518801089.db2.gz UHQFELKOKLATBD-UHFFFAOYSA-N 1 2 353.488 1.102 50 0 FDAALO COc1ccc(C(=O)NCc2ccc[nH+]c2N2CCC[C@H](O)C2)c(OC)n1 ZINC000019147442 518803524 /nfs/dbraw/zinc/80/35/24/518803524.db2.gz NIFIKIZIJFMALE-AWEZNQCLSA-N 1 2 372.425 1.385 50 0 FDAALO Cc1ccc2c(C)nc(NC3=NCN(CC[NH+]4CCOCC4)CN3)nc2c1 ZINC000019221755 518803996 /nfs/dbraw/zinc/80/39/96/518803996.db2.gz OZTHKUPJIIYPPU-UHFFFAOYSA-N 1 2 369.473 1.167 50 0 FDAALO COc1cc(C(=O)O[C@H](C)C[NH+]2CCN(C)CC2)cc(OC)c1OC ZINC000019456165 518812606 /nfs/dbraw/zinc/81/26/06/518812606.db2.gz QNLONBBBXLDKDU-CYBMUJFWSA-N 1 2 352.431 1.505 50 0 FDAALO COc1ccc([C@H]2SCC(=O)N2CC[NH+]2CCOCC2)cc1OC ZINC000019898654 518839855 /nfs/dbraw/zinc/83/98/55/518839855.db2.gz QBZGLGVBBVJIQL-QGZVFWFLSA-N 1 2 352.456 1.610 50 0 FDAALO O=C(NC(=S)NCC[NH+]1CCOCC1)c1ccc(Cl)cc1Cl ZINC000019863397 518840042 /nfs/dbraw/zinc/84/00/42/518840042.db2.gz NOCRPWYRQJOMQV-UHFFFAOYSA-N 1 2 362.282 1.930 50 0 FDAALO CC[NH+]1CCN(C2=[NH+][C@H](C(=O)Nc3ccc(Cl)cc3)C=C([O-])N2)CC1 ZINC000020059524 518842681 /nfs/dbraw/zinc/84/26/81/518842681.db2.gz ZOFBMMQHJKOKTQ-AWEZNQCLSA-N 1 2 363.849 1.161 50 0 FDAALO O=C([C@@H]1CCC(=O)N(CC[NH+]2CCOCC2)C1)N1CCCCCCC1 ZINC000020455269 518851451 /nfs/dbraw/zinc/85/14/51/518851451.db2.gz JKNIERSMJVXNQN-QGZVFWFLSA-N 1 2 351.491 1.350 50 0 FDAALO CSc1ncc(CN2CC[N@H+](Cc3cccc(C)n3)[C@@H](CCO)C2)cn1 ZINC000020999078 518862769 /nfs/dbraw/zinc/86/27/69/518862769.db2.gz RIYUZGREVJNNEQ-SFHVURJKSA-N 1 2 373.526 1.971 50 0 FDAALO CSc1ncc(CN2CC[N@@H+](Cc3cccc(C)n3)[C@@H](CCO)C2)cn1 ZINC000020999078 518862775 /nfs/dbraw/zinc/86/27/75/518862775.db2.gz RIYUZGREVJNNEQ-SFHVURJKSA-N 1 2 373.526 1.971 50 0 FDAALO O=C(CSc1nnc(CC[NH+]2CCOCC2)o1)Nc1ccc(F)cc1 ZINC000022714115 518907967 /nfs/dbraw/zinc/90/79/67/518907967.db2.gz JRJFZPXSYHSEKQ-UHFFFAOYSA-N 1 2 366.418 1.814 50 0 FDAALO CSc1nc(CN2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)cc(=O)[nH]1 ZINC000022786267 518912404 /nfs/dbraw/zinc/91/24/04/518912404.db2.gz XERBDPRHUGOTPV-UHFFFAOYSA-N 1 2 374.466 1.951 50 0 FDAALO CCCNC(=O)C[NH+]1CCN(Cn2nc(NC(C)C)sc2=S)CC1 ZINC000023256833 518939774 /nfs/dbraw/zinc/93/97/74/518939774.db2.gz XLQWEAGKLPOAIZ-UHFFFAOYSA-N 1 2 372.564 1.596 50 0 FDAALO O=C(C[NH+]1CCN(Cn2nc3ccccn3c2=S)CC1)N1CCCCC1 ZINC000023254225 518940111 /nfs/dbraw/zinc/94/01/11/518940111.db2.gz MINJXLLNUQBPQO-UHFFFAOYSA-N 1 2 374.514 1.453 50 0 FDAALO CCOC(=O)C1CC[NH+](CN2C(=O)N[C@]3(CCCC[C@@H]3C)C2=O)CC1 ZINC000023381671 518949282 /nfs/dbraw/zinc/94/92/82/518949282.db2.gz QVXIPYQRQFENAN-UGSOOPFHSA-N 1 2 351.447 1.720 50 0 FDAALO Cc1nn(C)c(C)c1CC(=O)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000025064535 519034962 /nfs/dbraw/zinc/03/49/62/519034962.db2.gz FJYVODJQARZYDB-UHFFFAOYSA-N 1 2 370.453 1.653 50 0 FDAALO O=C(NCc1cc[nH+]c(N2CCOCC2)c1)c1cc(=O)[nH]c2ccccc21 ZINC000025290371 519053052 /nfs/dbraw/zinc/05/30/52/519053052.db2.gz RVNMEXHPVHXCIJ-UHFFFAOYSA-N 1 2 364.405 1.690 50 0 FDAALO O=c1c2cc(Cl)c(Cl)cc2ncn1C[C@@H](O)C[NH+]1CCOCC1 ZINC000025559473 519070627 /nfs/dbraw/zinc/07/06/27/519070627.db2.gz MXNGCJPOOZSBPD-JTQLQIEISA-N 1 2 358.225 1.396 50 0 FDAALO Cc1cc(NC(=O)C[NH+]2CCCCCC2)n([C@@H]2CCS(=O)(=O)C2)n1 ZINC000028900989 519254362 /nfs/dbraw/zinc/25/43/62/519254362.db2.gz HPJXJCHTMYXKDT-CQSZACIVSA-N 1 2 354.476 1.366 50 0 FDAALO NC(=O)c1cccc(CNc2nc(N3CCCC3)[nH+]c(N3CCCC3)n2)c1 ZINC000029997713 519340788 /nfs/dbraw/zinc/34/07/88/519340788.db2.gz PDLFBEQVFJBYGM-UHFFFAOYSA-N 1 2 367.457 1.783 50 0 FDAALO Cn1ncc2c1nc(NCc1ccc3c(c1)OCO3)[nH+]c2NCCCO ZINC000032123887 519485417 /nfs/dbraw/zinc/48/54/17/519485417.db2.gz PDLKEBOELNBCGD-UHFFFAOYSA-N 1 2 356.386 1.498 50 0 biogenic FDAALO CN(C)c1[nH+]cccc1CNC(=O)CCN1C(=O)NC2(CCCCC2)C1=O ZINC000032688684 519524607 /nfs/dbraw/zinc/52/46/07/519524607.db2.gz JCBJNUKDBFFALZ-UHFFFAOYSA-N 1 2 373.457 1.409 50 0 FDAALO O=C(CSc1nncs1)NCc1ccccc1C[NH+]1CCOCC1 ZINC000032745285 519531658 /nfs/dbraw/zinc/53/16/58/519531658.db2.gz QSIKGEKORHEPOQ-UHFFFAOYSA-N 1 2 364.496 1.779 50 0 FDAALO C[C@@H](C(=O)N1CC(=O)Nc2cc(C(F)(F)F)ccc21)[NH+]1CCC(O)CC1 ZINC000032759383 519533630 /nfs/dbraw/zinc/53/36/30/519533630.db2.gz CCBBDNKZAAIVRY-JTQLQIEISA-N 1 2 371.359 1.836 50 0 FDAALO O=C(CCn1cnc2ccsc2c1=O)N1CCN(c2cccc[nH+]2)CC1 ZINC000032801688 519540358 /nfs/dbraw/zinc/54/03/58/519540358.db2.gz PUOOASXSIPBZGU-UHFFFAOYSA-N 1 2 369.450 1.592 50 0 FDAALO COCCNC(=O)C1CCN(c2[nH+]c3ccccc3n2CCOC)CC1 ZINC000034906740 519597281 /nfs/dbraw/zinc/59/72/81/519597281.db2.gz RBJWLCAPKVBWLW-UHFFFAOYSA-N 1 2 360.458 1.662 50 0 FDAALO Cc1occc1C(=O)Nc1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cc1 ZINC000035904249 519613841 /nfs/dbraw/zinc/61/38/41/519613841.db2.gz ONNIDEFRIUOWQP-UHFFFAOYSA-N 1 2 363.439 1.776 50 0 FDAALO C[C@@H](Cn1cc[nH+]c1)NC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 ZINC000040088269 519639878 /nfs/dbraw/zinc/63/98/78/519639878.db2.gz OPQQVHSCZBZHFJ-AWEZNQCLSA-N 1 2 362.455 1.486 50 0 FDAALO CC(=O)NCc1cc2n(n1)CCN(Cc1c[nH+]c(CC3CCCC3)[nH]1)C2 ZINC000082160318 519674972 /nfs/dbraw/zinc/67/49/72/519674972.db2.gz FWHYKTVKKQXCLC-UHFFFAOYSA-N 1 2 356.474 1.991 50 0 FDAALO CC(=O)NCc1cc2n(n1)CCN(Cc1c[nH]c(CC3CCCC3)[nH+]1)C2 ZINC000082160318 519674975 /nfs/dbraw/zinc/67/49/75/519674975.db2.gz FWHYKTVKKQXCLC-UHFFFAOYSA-N 1 2 356.474 1.991 50 0 FDAALO CCNC(=O)N1CCN(C(=O)c2cccc(C[NH+]3CCOCC3)c2)CC1 ZINC000078620490 521739689 /nfs/dbraw/zinc/73/96/89/521739689.db2.gz NTNYCKPGSLWKIV-UHFFFAOYSA-N 1 2 360.458 1.006 50 0 FDAALO O=c1cc(C[N@@H+]2CCO[C@H](Cc3cccc(C(F)(F)F)c3)C2)[nH]c(=O)[nH]1 ZINC000071415856 522113753 /nfs/dbraw/zinc/11/37/53/522113753.db2.gz AHARLNFBMPQDGQ-CQSZACIVSA-N 1 2 369.343 1.938 50 0 FDAALO O=c1cc(C[N@H+]2CCO[C@H](Cc3cccc(C(F)(F)F)c3)C2)[nH]c(=O)[nH]1 ZINC000071415856 522113764 /nfs/dbraw/zinc/11/37/64/522113764.db2.gz AHARLNFBMPQDGQ-CQSZACIVSA-N 1 2 369.343 1.938 50 0 FDAALO CC[C@@H](C(=O)N1CCc2c([nH+]c(N(C)C)nc2N(C)C)C1)n1cccn1 ZINC000071751602 522125242 /nfs/dbraw/zinc/12/52/42/522125242.db2.gz AETJQYMYBCXKTC-HNNXBMFYSA-N 1 2 357.462 1.341 50 0 FDAALO CCNc1ncc(C(=O)N2CCc3c([nH+]c(N(C)C)nc3N(C)C)C2)cn1 ZINC000071754451 522127123 /nfs/dbraw/zinc/12/71/23/522127123.db2.gz ZZWBSGALJDBFIW-UHFFFAOYSA-N 1 2 370.461 1.029 50 0 FDAALO CC(C)NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CC[NH+](C)CC2)c1 ZINC000071754831 522127972 /nfs/dbraw/zinc/12/79/72/522127972.db2.gz PWJXAZDSPASGCK-UHFFFAOYSA-N 1 2 359.879 1.414 50 0 FDAALO CN(CC1(CO)CCCC1)C(=O)C[C@@H]1C(=O)NCC[N@H+]1Cc1ccccc1 ZINC000072121914 522152819 /nfs/dbraw/zinc/15/28/19/522152819.db2.gz JXSYUWVXQGHRQK-GOSISDBHSA-N 1 2 373.497 1.388 50 0 FDAALO CN(CC1(CO)CCCC1)C(=O)C[C@@H]1C(=O)NCC[N@@H+]1Cc1ccccc1 ZINC000072121914 522152831 /nfs/dbraw/zinc/15/28/31/522152831.db2.gz JXSYUWVXQGHRQK-GOSISDBHSA-N 1 2 373.497 1.388 50 0 FDAALO CCOc1ccc(C[N@@H+]2CCNC(=O)[C@@H]2CC(=O)NCc2ccon2)cc1 ZINC000072151052 522179410 /nfs/dbraw/zinc/17/94/10/522179410.db2.gz MIZLQOOUYXNDFR-KRWDZBQOSA-N 1 2 372.425 1.080 50 0 FDAALO CCOc1ccc(C[N@H+]2CCNC(=O)[C@@H]2CC(=O)NCc2ccon2)cc1 ZINC000072151052 522179422 /nfs/dbraw/zinc/17/94/22/522179422.db2.gz MIZLQOOUYXNDFR-KRWDZBQOSA-N 1 2 372.425 1.080 50 0 FDAALO CCc1[nH]nc(C(=O)N2CCc3c([nH+]c(N(C)C)nc3N(C)C)C2)c1C ZINC000072159168 522185427 /nfs/dbraw/zinc/18/54/27/522185427.db2.gz ZBYVABHXVXFMOV-UHFFFAOYSA-N 1 2 357.462 1.401 50 0 FDAALO COc1cccc(C[N@@H+]2CCNC(=O)[C@@H]2CC(=O)NCc2ccccn2)c1 ZINC000072164917 522191419 /nfs/dbraw/zinc/19/14/19/522191419.db2.gz ZYMFOAQFFKOEHV-SFHVURJKSA-N 1 2 368.437 1.097 50 0 FDAALO COc1cccc(C[N@H+]2CCNC(=O)[C@@H]2CC(=O)NCc2ccccn2)c1 ZINC000072164917 522191427 /nfs/dbraw/zinc/19/14/27/522191427.db2.gz ZYMFOAQFFKOEHV-SFHVURJKSA-N 1 2 368.437 1.097 50 0 FDAALO O=C(NCc1cc(N2CCOCC2)ncn1)c1ccc(Cn2cc[nH+]c2)o1 ZINC000072469593 522290251 /nfs/dbraw/zinc/29/02/51/522290251.db2.gz KIFMFCFVYOQRSI-UHFFFAOYSA-N 1 2 368.397 1.081 50 0 FDAALO Cc1ccnn1CC(=O)N1CCC[C@@H](c2nnc(C[NH+]3CCCC3)n2C)C1 ZINC000072463755 522290475 /nfs/dbraw/zinc/29/04/75/522290475.db2.gz XWIVBPVFMLASAS-MRXNPFEDSA-N 1 2 371.489 1.322 50 0 FDAALO CN(Cc1[nH]cc[nH+]1)c1ncnc2c1CCN(C(=O)c1ccoc1)CC2 ZINC000072470771 522293111 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CCc1nnc(SCC(=O)N2CCC[N@@H+](Cc3ccncc3)CC2)[nH]1 ZINC000055271178 205212622 /nfs/dbraw/zinc/21/26/22/205212622.db2.gz RMYIHCXYNXIDIG-UHFFFAOYSA-N 1 2 360.487 1.589 50 0 FDAALO CCc1nc(SCC(=O)N2CCC[N@H+](Cc3ccncc3)CC2)n[nH]1 ZINC000055271178 205212626 /nfs/dbraw/zinc/21/26/26/205212626.db2.gz RMYIHCXYNXIDIG-UHFFFAOYSA-N 1 2 360.487 1.589 50 0 FDAALO CCc1nc(SCC(=O)N2CCC[N@@H+](Cc3ccncc3)CC2)n[nH]1 ZINC000055271178 205212630 /nfs/dbraw/zinc/21/26/30/205212630.db2.gz RMYIHCXYNXIDIG-UHFFFAOYSA-N 1 2 360.487 1.589 50 0 FDAALO CCc1n[nH]c(SCC(=O)N2CCC[N@H+](Cc3ccncc3)CC2)n1 ZINC000055271178 205212635 /nfs/dbraw/zinc/21/26/35/205212635.db2.gz RMYIHCXYNXIDIG-UHFFFAOYSA-N 1 2 360.487 1.589 50 0 FDAALO CCc1n[nH]c(SCC(=O)N2CCC[N@@H+](Cc3ccncc3)CC2)n1 ZINC000055271178 205212640 /nfs/dbraw/zinc/21/26/40/205212640.db2.gz RMYIHCXYNXIDIG-UHFFFAOYSA-N 1 2 360.487 1.589 50 0 FDAALO COCCCNC(=O)C[N@H+](C)CC(=O)N(C)Cc1c(F)cccc1Cl ZINC000053141749 205189801 /nfs/dbraw/zinc/18/98/01/205189801.db2.gz 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C[N@H+]1CCCn2nc(C(=O)NCc3ccccc3-n3ccnc3)cc2C1 ZINC000065528384 205358336 /nfs/dbraw/zinc/35/83/36/205358336.db2.gz BEJQOPSXFBNCBW-UHFFFAOYSA-N 1 2 350.426 1.834 50 0 FDAALO Nc1nc(N2CCOCC2)[nH+]c2c1[C@@H](c1cccc3c1OCO3)CC(=O)N2 ZINC000065403492 205347319 /nfs/dbraw/zinc/34/73/19/205347319.db2.gz FTAPUZKXILMFSX-LLVKDONJSA-N 1 2 369.381 1.098 50 0 FDAALO Nc1nc(N2CCOCC2)cc(NCc2cc3ccc(F)cc3[nH]c2=O)[nH+]1 ZINC000067432089 205370852 /nfs/dbraw/zinc/37/08/52/205370852.db2.gz YVEOGJXMGLZQCP-UHFFFAOYSA-N 1 2 370.388 1.488 50 0 FDAALO Nc1nc(NCc2cc3ccc(F)cc3[nH]c2=O)cc(N2CCOCC2)[nH+]1 ZINC000067432089 205370854 /nfs/dbraw/zinc/37/08/54/205370854.db2.gz YVEOGJXMGLZQCP-UHFFFAOYSA-N 1 2 370.388 1.488 50 0 FDAALO C[N@@H+]1[C@@H](c2ccccc2)[C@@H](C(=O)NCCc2c[nH+]c[nH]2)C[C@@]1(C)C(=O)[O-] ZINC000067725472 205387047 /nfs/dbraw/zinc/38/70/47/205387047.db2.gz NQKOOIOXYDRVQP-BXWFABGCSA-N 1 2 356.426 1.605 50 0 FDAALO C[N@H+]1[C@@H](c2ccccc2)[C@@H](C(=O)NCCc2c[nH+]c[nH]2)C[C@@]1(C)C(=O)[O-] ZINC000067725472 205387051 /nfs/dbraw/zinc/38/70/51/205387051.db2.gz NQKOOIOXYDRVQP-BXWFABGCSA-N 1 2 356.426 1.605 50 0 FDAALO C[N@@H+]1[C@@H](c2ccccc2)[C@@H](C(=O)NCCc2c[nH]c[nH+]2)C[C@@]1(C)C(=O)[O-] ZINC000067725472 205387056 /nfs/dbraw/zinc/38/70/56/205387056.db2.gz NQKOOIOXYDRVQP-BXWFABGCSA-N 1 2 356.426 1.605 50 0 FDAALO C[N@H+]1[C@@H](c2ccccc2)[C@@H](C(=O)NCCc2c[nH]c[nH+]2)C[C@@]1(C)C(=O)[O-] ZINC000067725472 205387060 /nfs/dbraw/zinc/38/70/60/205387060.db2.gz NQKOOIOXYDRVQP-BXWFABGCSA-N 1 2 356.426 1.605 50 0 FDAALO Cc1ccn(CC(=O)NCc2ccc[nH+]c2N(C)CCc2ccccn2)n1 ZINC000067856457 205397373 /nfs/dbraw/zinc/39/73/73/205397373.db2.gz IITJNSJZGDCNIU-UHFFFAOYSA-N 1 2 364.453 1.977 50 0 FDAALO CN(C[C@@H]1Cc2ccccc2O1)C(=O)c1cc(C[NH+]2CCC(O)CC2)on1 ZINC000067872202 205399260 /nfs/dbraw/zinc/39/92/60/205399260.db2.gz GQYVXMZBKYQSJW-INIZCTEOSA-N 1 2 371.437 1.707 50 0 FDAALO CC[C@@H](Nc1cccc(OC)c1)C(=O)N1CCC2(CC1)C(=O)NCC[N@H+]2C ZINC000067871920 205399623 /nfs/dbraw/zinc/39/96/23/205399623.db2.gz LIYOSWUOTDYLLF-QGZVFWFLSA-N 1 2 374.485 1.309 50 0 FDAALO CC[C@@H](Nc1cccc(OC)c1)C(=O)N1CCC2(CC1)C(=O)NCC[N@@H+]2C ZINC000067871920 205399628 /nfs/dbraw/zinc/39/96/28/205399628.db2.gz LIYOSWUOTDYLLF-QGZVFWFLSA-N 1 2 374.485 1.309 50 0 FDAALO Cc1noc(C)c1C[NH+]1CCN(Cn2nc3c(cc2=O)CCCCC3)CC1 ZINC000079493396 205639048 /nfs/dbraw/zinc/63/90/48/205639048.db2.gz HHBKPSXANYPGSN-UHFFFAOYSA-N 1 2 371.485 1.892 50 0 FDAALO COc1ccc(C(=O)N2CCC(c3[nH+]ccn3CC(N)=O)CC2)cc1OC ZINC000095512826 205777199 /nfs/dbraw/zinc/77/71/99/205777199.db2.gz HELGSWZXZIPGQD-UHFFFAOYSA-N 1 2 372.425 1.405 50 0 FDAALO Cc1ccc2nc(C[NH+]3CCN(C(=O)c4ccccc4)CC3)cc(=O)n2c1 ZINC000007267205 206210781 /nfs/dbraw/zinc/21/07/81/206210781.db2.gz FVWQJNSNUVDSTP-UHFFFAOYSA-N 1 2 362.433 1.961 50 0 FDAALO C[C@H](C(=O)NC1CC1)N1CC[NH+]([C@@H](C)C(=O)N2C[C@H](C)C[C@H](C)C2)CC1 ZINC000108993721 206246141 /nfs/dbraw/zinc/24/61/41/206246141.db2.gz RPOJWUZLQLMWQJ-TWMKSMIVSA-N 1 2 364.534 1.164 50 0 FDAALO C[C@H](C(=O)NC1CC1)[NH+]1CCN([C@@H](C)C(=O)N2C[C@H](C)C[C@H](C)C2)CC1 ZINC000108993721 206246146 /nfs/dbraw/zinc/24/61/46/206246146.db2.gz RPOJWUZLQLMWQJ-TWMKSMIVSA-N 1 2 364.534 1.164 50 0 FDAALO CC(C)CNC(=O)[C@@H](C)[NH+]1CCC(NS(=O)(=O)c2ccccc2)CC1 ZINC000170624576 206277567 /nfs/dbraw/zinc/27/75/67/206277567.db2.gz ZPYYZLCKVYDQSA-OAHLLOKOSA-N 1 2 367.515 1.590 50 0 FDAALO Cc1cc(F)ccc1-n1cc(C(=O)N2CC[C@H]([NH+]3CCOCC3)C2)nn1 ZINC000179404652 206309622 /nfs/dbraw/zinc/30/96/22/206309622.db2.gz IQWOOIBFFRIJEG-HNNXBMFYSA-N 1 2 359.405 1.262 50 0 FDAALO O=c1[nH]c(O)c([C@H]2[NH2+]CCc3ccccc32)c(=O)n1CCc1ccccc1 ZINC000017057117 206322069 /nfs/dbraw/zinc/32/20/69/206322069.db2.gz DMYDHSNULWPSNS-SFHVURJKSA-N 1 2 363.417 1.720 50 0 biogenic FDAALO O=c1[nH]c(=O)n(CCc2ccccc2)c(O)c1[C@H]1[NH2+]CCc2ccccc21 ZINC000017057117 206322074 /nfs/dbraw/zinc/32/20/74/206322074.db2.gz DMYDHSNULWPSNS-SFHVURJKSA-N 1 2 363.417 1.720 50 0 biogenic FDAALO CC(C)(C)n1c(=O)[nH]c(O)c([C@@H]2[NH2+]CCc3c4ccccc4[nH]c32)c1=O ZINC000020610768 206343880 /nfs/dbraw/zinc/34/38/80/206343880.db2.gz IVWPESBBLNYUHS-HNNXBMFYSA-N 1 2 354.410 1.714 50 0 biogenic FDAALO CC(C)(C)n1c(O)c([C@@H]2[NH2+]CCc3c4ccccc4[nH]c32)c(=O)[nH]c1=O ZINC000020610768 206343883 /nfs/dbraw/zinc/34/38/83/206343883.db2.gz IVWPESBBLNYUHS-HNNXBMFYSA-N 1 2 354.410 1.714 50 0 biogenic FDAALO CN(C)S(=O)(=O)N1CC[NH+](Cc2ccc3cc(Cl)ccc3n2)CC1 ZINC000215306878 206346468 /nfs/dbraw/zinc/34/64/68/206346468.db2.gz DHWZGALSEDWKIY-UHFFFAOYSA-N 1 2 368.890 1.812 50 0 FDAALO Cn1cc(C[N@@H+]2CCc3c(=O)n(CCO)[nH]c3C2)c(-c2ccccc2)n1 ZINC000216062252 206353638 /nfs/dbraw/zinc/35/36/38/206353638.db2.gz IIURHNQCKJDPEI-UHFFFAOYSA-N 1 2 353.426 1.128 50 0 FDAALO Cn1cc(C[N@H+]2CCc3c(=O)n(CCO)[nH]c3C2)c(-c2ccccc2)n1 ZINC000216062252 206353642 /nfs/dbraw/zinc/35/36/42/206353642.db2.gz IIURHNQCKJDPEI-UHFFFAOYSA-N 1 2 353.426 1.128 50 0 FDAALO COc1ccc2[nH]c(CCNC(=O)c3cc4c([nH]c3=O)CCC4)[nH+]c2c1 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O=C1Nc2ccccc2NC12CCN(c1cc(NCCO)nc[nH+]1)CC2 ZINC000082138947 132196998 /nfs/dbraw/zinc/19/69/98/132196998.db2.gz IQEYPVRQPPQLLR-UHFFFAOYSA-N 1 2 354.414 1.284 50 0 FDAALO COCC(=O)N1CCC(C(=O)NC[C@H]2CCCN(c3cccc[nH+]3)C2)CC1 ZINC000095526085 132214625 /nfs/dbraw/zinc/21/46/25/132214625.db2.gz KHFIEFPEIVHKKU-MRXNPFEDSA-N 1 2 374.485 1.299 50 0 FDAALO C[C@@H](C(F)(F)F)S(=O)(=O)N(C)c1ccc(N2CCOCC2)[nH+]c1 ZINC000184882105 132266482 /nfs/dbraw/zinc/26/64/82/132266482.db2.gz SOPDVYHATXZFFO-JTQLQIEISA-N 1 2 353.366 1.635 50 0 FDAALO Cc1nnc([C@@H]2CCCN2C(=O)C[NH+]2CCN(c3cccc(C)c3)CC2)[nH]1 ZINC000220562858 132275928 /nfs/dbraw/zinc/27/59/28/132275928.db2.gz RSAIGTJCOMXLDC-SFHVURJKSA-N 1 2 368.485 1.907 50 0 FDAALO O=C(C[N@@H+]1CCCN(C(=O)c2ccoc2)CC1)N1CCOc2ccccc21 ZINC000244673662 132290315 /nfs/dbraw/zinc/29/03/15/132290315.db2.gz HTKVPYOXGJHVCZ-UHFFFAOYSA-N 1 2 369.421 1.853 50 0 FDAALO O=C(C[N@H+]1CCCN(C(=O)c2ccoc2)CC1)N1CCOc2ccccc21 ZINC000244673662 132290317 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C[C@H](c1nc(N)nc(N(C)C)n1)[N@@H+](C)Cc1ccccc1N1CCOCC1 ZINC000012534218 132859064 /nfs/dbraw/zinc/85/90/64/132859064.db2.gz ROUOAHWYZNJAPE-CQSZACIVSA-N 1 2 371.489 1.549 50 0 FDAALO C[C@@H](O)c1ccccc1NC(=O)[C@H](C)[NH+]1CCN(c2ncccn2)CC1 ZINC000012824522 132863686 /nfs/dbraw/zinc/86/36/86/132863686.db2.gz LEYFUVPJMSUTQN-LSDHHAIUSA-N 1 2 355.442 1.679 50 0 FDAALO COc1ccc(C)cc1NC(=O)NCC[NH+]1CCN(c2ncccn2)CC1 ZINC000047336606 136122765 /nfs/dbraw/zinc/12/27/65/136122765.db2.gz OSAQRNRZAPDZJW-UHFFFAOYSA-N 1 2 370.457 1.737 50 0 FDAALO C[C@H](c1ccccc1F)[N@H+](C)CC(=O)N1CCN(c2cnccn2)CC1 ZINC000053125148 136124693 /nfs/dbraw/zinc/12/46/93/136124693.db2.gz PUPCZFSRLUYDLB-OAHLLOKOSA-N 1 2 357.433 1.957 50 0 FDAALO C[C@H](c1ccccc1F)[N@@H+](C)CC(=O)N1CCN(c2cnccn2)CC1 ZINC000053125148 136124694 /nfs/dbraw/zinc/12/46/94/136124694.db2.gz PUPCZFSRLUYDLB-OAHLLOKOSA-N 1 2 357.433 1.957 50 0 FDAALO O=S(=O)(NCC[NH+]1CCN(c2ccccc2)CC1)c1cccs1 ZINC000056997477 136128133 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c1c(C2CC2)nnn1C1CCN(c2cc(N3CCOCC3)[nH+]cn2)CC1 ZINC000023380334 136152866 /nfs/dbraw/zinc/15/28/66/136152866.db2.gz AUNAGOPZRFROMM-UHFFFAOYSA-N 1 2 355.446 1.624 50 0 FDAALO CN1C(=O)C(=C(NCCc2c[nH]c[nH+]2)c2ccccc2)C(=O)N(C)C1=O ZINC000006909060 518391176 /nfs/dbraw/zinc/39/11/76/518391176.db2.gz MPNPGMQIXHFTPR-UHFFFAOYSA-N 1 2 353.382 1.004 50 0 FDAALO CN1C(=O)C(=C(NCCc2c[nH+]c[nH]2)c2ccccc2)C(=O)N(C)C1=O ZINC000006909060 518391180 /nfs/dbraw/zinc/39/11/80/518391180.db2.gz MPNPGMQIXHFTPR-UHFFFAOYSA-N 1 2 353.382 1.004 50 0 FDAALO C[C@H](C(=O)N1CCCC1)[N@H+](C)CC(=O)Nc1ccc(N2CCOCC2)cc1 ZINC000007244182 518409161 /nfs/dbraw/zinc/40/91/61/518409161.db2.gz IFNJVWLASXNRCI-MRXNPFEDSA-N 1 2 374.485 1.404 50 0 FDAALO C[C@H](C(=O)N1CCCC1)[N@@H+](C)CC(=O)Nc1ccc(N2CCOCC2)cc1 ZINC000007244182 518409169 /nfs/dbraw/zinc/40/91/69/518409169.db2.gz IFNJVWLASXNRCI-MRXNPFEDSA-N 1 2 374.485 1.404 50 0 FDAALO COc1ccc2c(C)c(CC(=O)N3CCc4[nH]c[nH+]c4C3)c(=O)oc2c1 ZINC000008764926 518486803 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/nfs/dbraw/zinc/02/51/29/210025129.db2.gz WFCDXDNCTJGAPV-GDBMZVCRSA-N 1 2 372.450 1.958 50 0 FDAALO Cc1cc(CN(C)C(=O)Nc2cccc(C(=O)N3CC[NH+](C)CC3)c2)[nH]n1 ZINC000299776133 210021233 /nfs/dbraw/zinc/02/12/33/210021233.db2.gz NOWSKLZTRGYIDL-UHFFFAOYSA-N 1 2 370.457 1.770 50 0 FDAALO Cc1cc(CN(C)C(=O)Nc2cccc(C(=O)N3CC[NH+](C)CC3)c2)n[nH]1 ZINC000299776133 210021236 /nfs/dbraw/zinc/02/12/36/210021236.db2.gz NOWSKLZTRGYIDL-UHFFFAOYSA-N 1 2 370.457 1.770 50 0 FDAALO Cc1nc(CC(=O)N2CCc3c([nH+]c(N(C)C)nc3N(C)C)C2)cs1 ZINC000299763019 210013721 /nfs/dbraw/zinc/01/37/21/210013721.db2.gz ZAHRGUURNHSSPZ-UHFFFAOYSA-N 1 2 360.487 1.501 50 0 FDAALO O=C(NCc1noc([C@H]2CCCO2)n1)C1([NH+]2CCOCC2)CCCCC1 ZINC000299760654 210010184 /nfs/dbraw/zinc/01/01/84/210010184.db2.gz QEZBDSSRDJYBPL-CQSZACIVSA-N 1 2 364.446 1.572 50 0 FDAALO O=S(=O)(CCC[NH+]1CCOCC1)NC1CCN(c2ccccc2)CC1 ZINC000274164889 181037494 /nfs/dbraw/zinc/03/74/94/181037494.db2.gz GAGRYAUUDDRUQV-UHFFFAOYSA-N 1 2 367.515 1.297 50 0 FDAALO CC(C)c1cc(C(=O)NCC[NH+]2CCOCC2)nc(N2CCCCC2)n1 ZINC000096101121 535363054 /nfs/dbraw/zinc/36/30/54/535363054.db2.gz JAKSDMKIKCCLPL-UHFFFAOYSA-N 1 2 361.490 1.652 50 0 FDAALO O=C(NCc1nnc(-c2ccncc2)[nH]1)N1CCC[C@@H](c2[nH]cc[nH+]2)C1 ZINC000534669715 540397932 /nfs/dbraw/zinc/39/79/32/540397932.db2.gz CXADFSUVKZJQPP-CYBMUJFWSA-N 1 2 352.402 1.679 50 0 FDAALO C[C@H]1Cc2cc(CNC(=O)N3CC[NH+](CCn4cncn4)CC3)ccc2O1 ZINC000534673078 540398781 /nfs/dbraw/zinc/39/87/81/540398781.db2.gz RGZZXTXUDHVBDS-HNNXBMFYSA-N 1 2 370.457 1.129 50 0 FDAALO CC[N@H+](Cc1ccc2c(C)cc(=O)oc2c1)[C@H]1CS(=O)(=O)C[C@@H]1O ZINC000063883082 212034753 /nfs/dbraw/zinc/03/47/53/212034753.db2.gz QWXCQKWBEDSDHH-GJZGRUSLSA-N 1 2 351.424 1.081 50 0 FDAALO CC[N@@H+](Cc1ccc2c(C)cc(=O)oc2c1)[C@H]1CS(=O)(=O)C[C@@H]1O ZINC000063883082 212034756 /nfs/dbraw/zinc/03/47/56/212034756.db2.gz QWXCQKWBEDSDHH-GJZGRUSLSA-N 1 2 351.424 1.081 50 0 FDAALO CCNC(=O)C[N@@H+]1CCCN(C(=O)[C@H](C)Oc2cccc(Cl)c2)CC1 ZINC000060093183 212018935 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50 0 FDAALO COc1ccc2c(c1)CCc1c-2n[nH]c1C(=O)NCC[NH+]1CCOCC1 ZINC000021018404 211303856 /nfs/dbraw/zinc/30/38/56/211303856.db2.gz ULUNUIVLKVMJHU-UHFFFAOYSA-N 1 2 356.426 1.246 50 0 FDAALO CC[N@@H+]1CCNC(=O)[C@H]1CC(=O)N1CCC2(C=Cc3ccccc32)CC1 ZINC000020996355 211301200 /nfs/dbraw/zinc/30/12/00/211301200.db2.gz XPQIKDLKZKERGD-GOSISDBHSA-N 1 2 353.466 1.784 50 0 FDAALO CC[N@H+]1CCNC(=O)[C@H]1CC(=O)N1CCC2(C=Cc3ccccc32)CC1 ZINC000020996355 211301202 /nfs/dbraw/zinc/30/12/02/211301202.db2.gz XPQIKDLKZKERGD-GOSISDBHSA-N 1 2 353.466 1.784 50 0 FDAALO Cc1c(Cl)c(C(F)(F)F)nn1CC(=O)N[C@H](C)C[NH+]1CCOCC1 ZINC000020028536 211264248 /nfs/dbraw/zinc/26/42/48/211264248.db2.gz BHYNCAQTPBLURR-SECBINFHSA-N 1 2 368.787 1.701 50 0 FDAALO CCNC(=O)NC(=O)[C@@H](C)[N@H+](C)CC(=O)Nc1ccccc1C(F)(F)F ZINC000015446054 211130344 /nfs/dbraw/zinc/13/03/44/211130344.db2.gz KROZQYPMEHYXLE-SNVBAGLBSA-N 1 2 374.363 1.810 50 0 FDAALO CCNC(=O)NC(=O)[C@@H](C)[N@@H+](C)CC(=O)Nc1ccccc1C(F)(F)F ZINC000015446054 211130348 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FDAALO COC(=O)c1cc2n(n1)CCC[N@@H+](Cc1ccc(-c3nn[nH]n3)cc1)C2 ZINC000067473396 221256453 /nfs/dbraw/zinc/25/64/53/221256453.db2.gz AEDFYBKDRRQWNF-UHFFFAOYSA-N 1 2 353.386 1.256 50 0 FDAALO Cc1[nH]c2c(cccc2C(=O)N2CCC3(CC2)C(=O)NCC[N@H+]3C)c1C ZINC000067604677 221262313 /nfs/dbraw/zinc/26/23/13/221262313.db2.gz ZFBZSUPVRMEZPX-UHFFFAOYSA-N 1 2 354.454 1.821 50 0 FDAALO Cc1[nH]c2c(cccc2C(=O)N2CCC3(CC2)C(=O)NCC[N@@H+]3C)c1C ZINC000067604677 221262314 /nfs/dbraw/zinc/26/23/14/221262314.db2.gz ZFBZSUPVRMEZPX-UHFFFAOYSA-N 1 2 354.454 1.821 50 0 FDAALO Cn1nc([C@@H]2CCC[N@H+](Cc3cnc(N)nc3)C2)n(-c2ccccc2)c1=O ZINC000067817315 221289849 /nfs/dbraw/zinc/28/98/49/221289849.db2.gz UGGCWZFEPOLNPI-OAHLLOKOSA-N 1 2 365.441 1.323 50 0 FDAALO Cn1nc([C@@H]2CCC[N@@H+](Cc3cnc(N)nc3)C2)n(-c2ccccc2)c1=O ZINC000067817315 221289851 /nfs/dbraw/zinc/28/98/51/221289851.db2.gz UGGCWZFEPOLNPI-OAHLLOKOSA-N 1 2 365.441 1.323 50 0 FDAALO Cc1[nH+]c2ccccn2c1CC(=O)NCc1cccnc1N1CCOCC1 ZINC000067847544 221294413 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CCn1c(C[NH+](C)C)nnc1C1CCN(c2ncc(F)c(NC)n2)CC1 ZINC000077437443 132185345 /nfs/dbraw/zinc/18/53/45/132185345.db2.gz BRBUUWWPPQUCGC-UHFFFAOYSA-N 1 2 362.457 1.714 50 0 FDAALO Cc1c[nH+]c(N2CCC(c3nnc(CN(C)C)n3C)CC2)nc1N(C)C ZINC000082096417 132194262 /nfs/dbraw/zinc/19/42/62/132194262.db2.gz HEXXVTUHFAWRLD-UHFFFAOYSA-N 1 2 358.494 1.425 50 0 FDAALO Nc1cc[nH+]c(N2CCC3(CC2)c2[nH]cnc2CCN3C(=O)C2CC2)n1 ZINC000091906946 132204872 /nfs/dbraw/zinc/20/48/72/132204872.db2.gz ACXRVUVGJGIWQN-UHFFFAOYSA-N 1 2 353.430 1.072 50 0 FDAALO Cc1nn(C)c(C)c1S(=O)(=O)NCC1CCN(c2cccc[nH+]2)CC1 ZINC000096025847 132217085 /nfs/dbraw/zinc/21/70/85/132217085.db2.gz JAMKTOUBYKSXGT-UHFFFAOYSA-N 1 2 363.487 1.627 50 0 FDAALO CC(=O)N1CCCc2ccc(NC(=O)C(=O)NCCCn3cc[nH+]c3)cc21 ZINC000005154245 132256557 /nfs/dbraw/zinc/25/65/57/132256557.db2.gz ZIFASRAEHYJOMW-UHFFFAOYSA-N 1 2 369.425 1.327 50 0 FDAALO C[C@@H](C(=O)N1CC[NH+](C)CC1)N1CCN(c2cccc(Cl)c2)CC1 ZINC000034682428 136117891 /nfs/dbraw/zinc/11/78/91/136117891.db2.gz 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CCNC(=O)NC(=O)CSc1[nH+]cnc2c1cnn2-c1ccccc1 ZINC000003518350 518272766 /nfs/dbraw/zinc/27/27/66/518272766.db2.gz GSHGZWBORDPNHA-UHFFFAOYSA-N 1 2 356.411 1.753 50 0 FDAALO CCOC(=O)[C@@H]([NH3+])CS[C@H]1CC(=O)N(c2cccc(Cl)c2)C1=O ZINC000004525385 518302758 /nfs/dbraw/zinc/30/27/58/518302758.db2.gz GCTWDCWOQMXUTP-RYUDHWBXSA-N 1 2 356.831 1.596 50 0 biogenic FDAALO Cc1ccc(S(=O)(=O)NCCCn2cc[nH+]c2)cc1C(=O)NC(C)C ZINC000004912817 518318974 /nfs/dbraw/zinc/31/89/74/518318974.db2.gz MKSFFMSGBPRIDG-UHFFFAOYSA-N 1 2 364.471 1.698 50 0 FDAALO COc1cccc(-n2c(O)c([C@H]3[NH2+]CCc4ccccc43)c(=O)[nH]c2=O)c1 ZINC000005046443 518327053 /nfs/dbraw/zinc/32/70/53/518327053.db2.gz FCARHDMGAIMRIS-KRWDZBQOSA-N 1 2 365.389 1.475 50 0 FDAALO CN(CC(=O)NCCCn1cc[nH+]c1)S(=O)(=O)c1ccc(Cl)cc1 ZINC000006013551 518360952 /nfs/dbraw/zinc/36/09/52/518360952.db2.gz NBSGQJPRVFAQAP-UHFFFAOYSA-N 1 2 370.862 1.364 50 0 FDAALO C[C@H](CC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1)n1cc[nH+]c1 ZINC000006084794 518362714 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369.425 1.326 50 0 FDAALO Cc1cc(NC(=O)C(=O)NCCCn2cc[nH+]c2)ccc1N1CCCC1=O ZINC000010325383 518533598 /nfs/dbraw/zinc/53/35/98/518533598.db2.gz XYRTVSAXMUPOAL-UHFFFAOYSA-N 1 2 369.425 1.463 50 0 FDAALO CCc1[nH+]c2ccccc2n1CC(=O)OCc1nc(N)nc(N(C)C)n1 ZINC000010535264 518540330 /nfs/dbraw/zinc/54/03/30/518540330.db2.gz IICOXLFSJYZFIM-UHFFFAOYSA-N 1 2 355.402 1.175 50 0 FDAALO COc1ccc(C)cc1S(=O)(=O)NC[C@@H](c1cccn1C)[NH+](C)C ZINC000011897916 518576890 /nfs/dbraw/zinc/57/68/90/518576890.db2.gz PNHFUEDDUZITRT-HNNXBMFYSA-N 1 2 351.472 1.923 50 0 FDAALO CN(CCn1cc[nH+]c1)C(=O)[C@@H]1CCC(=O)N(CCc2ccccn2)C1 ZINC000011935709 518579679 /nfs/dbraw/zinc/57/96/79/518579679.db2.gz XWOCEGHZVXHILZ-MRXNPFEDSA-N 1 2 355.442 1.218 50 0 FDAALO Cc1ccc(OCCN(C)C(=O)Cn2nnnc2C[N@@H+](C)C(C)C)cc1 ZINC000011997195 518581669 /nfs/dbraw/zinc/58/16/69/518581669.db2.gz FXCCPZUOJDPTTP-UHFFFAOYSA-N 1 2 360.462 1.359 50 0 FDAALO Cc1ccc(OCCN(C)C(=O)Cn2nnnc2C[N@H+](C)C(C)C)cc1 ZINC000011997195 518581675 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Cc1ccc(NC(=O)C[N@H+]2CCCC[C@@H]2CNS(C)(=O)=O)cc1Cl ZINC000012979533 220048450 /nfs/dbraw/zinc/04/84/50/220048450.db2.gz FCZLMCVQLGMPMF-CQSZACIVSA-N 1 2 373.906 1.991 50 0 FDAALO CCOc1ccccc1[C@@H]1C(C(N)=O)=C(C)[NH+]=C2NC(CCCO)=NN21 ZINC000013132361 220058606 /nfs/dbraw/zinc/05/86/06/220058606.db2.gz JPAHSJHUZLMMDD-MRXNPFEDSA-N 1 2 357.414 1.247 50 0 FDAALO C[NH+]1CCN(C(=O)c2cccc(NS(=O)(=O)c3ccccc3)c2)CC1 ZINC000013681570 220084449 /nfs/dbraw/zinc/08/44/49/220084449.db2.gz RJHALFOKRCIBGW-UHFFFAOYSA-N 1 2 359.451 1.875 50 0 FDAALO CC(C)CCn1c(C[N@@H+]2CCC[C@H](C)C2)nc2c1c(=O)n(C)c(=O)n2C ZINC000013815727 220096504 /nfs/dbraw/zinc/09/65/04/220096504.db2.gz OBPAEYCGZUQYBR-AWEZNQCLSA-N 1 2 361.490 1.712 50 0 FDAALO CC(C)CCn1c(C[N@H+]2CCC[C@H](C)C2)nc2c1c(=O)n(C)c(=O)n2C ZINC000013815727 220096507 /nfs/dbraw/zinc/09/65/07/220096507.db2.gz OBPAEYCGZUQYBR-AWEZNQCLSA-N 1 2 361.490 1.712 50 0 FDAALO NC(=O)[C@@H](c1ccccc1)[NH+]1CCN(c2nnnn2-c2ccccc2)CC1 ZINC000014244906 220119670 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2 350.444 1.358 50 0 FDAALO Cc1cc(OCC(=O)NCC[NH+]2CCOCC2)c2c(C)c(C)c(=O)oc2c1 ZINC000020547844 525360926 /nfs/dbraw/zinc/36/09/26/525360926.db2.gz ILPHYSVHKHLFCO-UHFFFAOYSA-N 1 2 374.437 1.545 50 0 FDAALO Cc1cccnc1C[NH+]1CCN(C(=O)[C@H]2CCC(=O)N(C3CC3)C2)CC1 ZINC000020534871 525511874 /nfs/dbraw/zinc/51/18/74/525511874.db2.gz CKKFMGLFJSGZOV-INIZCTEOSA-N 1 2 356.470 1.435 50 0 FDAALO Cc1cc2nc(CN3C[C@H]4CC[C@@H]3C[N@@H+](C3CCOCC3)C4)cc(=O)n2[nH]1 ZINC000091412072 525583899 /nfs/dbraw/zinc/58/38/99/525583899.db2.gz SOUZBAWVPZRFQH-CRAIPNDOSA-N 1 2 371.485 1.406 50 0 FDAALO Cc1cc2nc(CN3C[C@H]4CC[C@@H]3C[N@H+](C3CCOCC3)C4)cc(=O)n2[nH]1 ZINC000091412072 525583908 /nfs/dbraw/zinc/58/39/08/525583908.db2.gz SOUZBAWVPZRFQH-CRAIPNDOSA-N 1 2 371.485 1.406 50 0 FDAALO O=C(COC[C@H]1CCOC1)N1CCN(c2cc(C(F)(F)F)cc[nH+]2)CC1 ZINC000170598429 525638382 /nfs/dbraw/zinc/63/83/82/525638382.db2.gz GDMFAKGARWRSKV-ZDUSSCGKSA-N 1 2 373.375 1.802 50 0 FDAALO O[C@H]1C[N@H+](Cc2nc(-c3ccc(F)cc3)cs2)C[C@@H]1N1CCOCC1 ZINC000020995390 526314302 /nfs/dbraw/zinc/31/43/02/526314302.db2.gz DAOISWCNRSIHBR-IRXDYDNUSA-N 1 2 363.458 1.827 50 0 FDAALO O[C@H]1C[N@@H+](Cc2nc(-c3ccc(F)cc3)cs2)C[C@@H]1N1CCOCC1 ZINC000020995390 526314308 /nfs/dbraw/zinc/31/43/08/526314308.db2.gz DAOISWCNRSIHBR-IRXDYDNUSA-N 1 2 363.458 1.827 50 0 FDAALO O=C(NCC[NH+]1CCOCC1)[C@@H]1CC(c2ccc(Cl)c(Cl)c2)=NO1 ZINC000020481074 526319107 /nfs/dbraw/zinc/31/91/07/526319107.db2.gz GQPSDTALPGBQND-HNNXBMFYSA-N 1 2 372.252 1.935 50 0 FDAALO O=C(CN1CCOCC1)N1CCC(c2[nH+]ccn2Cc2ccccn2)CC1 ZINC000091562888 526788410 /nfs/dbraw/zinc/78/84/10/526788410.db2.gz NINTTZANDBDJNQ-UHFFFAOYSA-N 1 2 369.469 1.365 50 0 FDAALO CCCOCC[NH+]1CCN(C(=O)c2cccc(-c3cc(N)ncn3)c2)CC1 ZINC000299774452 528591917 /nfs/dbraw/zinc/59/19/17/528591917.db2.gz IBWBJADJVARCDL-UHFFFAOYSA-N 1 2 369.469 1.910 50 0 FDAALO CNC(=O)c1cccc(CCNC(=O)[C@@H]2COCC[N@@H+]2C2CCCC2)c1 ZINC000193327699 537244891 /nfs/dbraw/zinc/24/48/91/537244891.db2.gz WMARAMFZMBUFSV-SFHVURJKSA-N 1 2 359.470 1.348 50 0 FDAALO CNC(=O)c1cccc(CCNC(=O)[C@@H]2COCC[N@H+]2C2CCCC2)c1 ZINC000193327699 537244893 /nfs/dbraw/zinc/24/48/93/537244893.db2.gz WMARAMFZMBUFSV-SFHVURJKSA-N 1 2 359.470 1.348 50 0 FDAALO COc1cc2c(cc1C[NH+]1CCN(Cc3noc(C)n3)CC1)OCCCO2 ZINC000215089215 537434929 /nfs/dbraw/zinc/43/49/29/537434929.db2.gz HSEUMHOLFTXCDY-UHFFFAOYSA-N 1 2 374.441 1.866 50 0 FDAALO COCCn1nnnc1[C@@H]1C[N@H+](Cc2cc(C)cc(C)c2OC)CCO1 ZINC000215432143 537437715 /nfs/dbraw/zinc/43/77/15/537437715.db2.gz LSSISNXHRUMVBC-INIZCTEOSA-N 1 2 361.446 1.518 50 0 FDAALO COCCn1nnnc1[C@@H]1C[N@@H+](Cc2cc(C)cc(C)c2OC)CCO1 ZINC000215432143 537437721 /nfs/dbraw/zinc/43/77/21/537437721.db2.gz LSSISNXHRUMVBC-INIZCTEOSA-N 1 2 361.446 1.518 50 0 FDAALO COc1cc(C[N@@H+]2CCNC(=O)[C@@H]2Cc2ccccc2)cc2c1OCO2 ZINC000215799069 537441480 /nfs/dbraw/zinc/44/14/80/537441480.db2.gz OBHXNOFIYRHKKJ-INIZCTEOSA-N 1 2 354.406 1.967 50 0 FDAALO COc1cc(C[N@H+]2CCNC(=O)[C@@H]2Cc2ccccc2)cc2c1OCO2 ZINC000215799069 537441484 /nfs/dbraw/zinc/44/14/84/537441484.db2.gz OBHXNOFIYRHKKJ-INIZCTEOSA-N 1 2 354.406 1.967 50 0 FDAALO COc1ccc([C@@]2(C(=O)NCCC[N@@H+]3CCNC(=O)C3)CC2(C)C)cc1 ZINC000215772021 537442470 /nfs/dbraw/zinc/44/24/70/537442470.db2.gz KUQIOCZKGSBTBM-HXUWFJFHSA-N 1 2 359.470 1.301 50 0 FDAALO COc1ccc([C@@]2(C(=O)NCCC[N@H+]3CCNC(=O)C3)CC2(C)C)cc1 ZINC000215772021 537442478 /nfs/dbraw/zinc/44/24/78/537442478.db2.gz KUQIOCZKGSBTBM-HXUWFJFHSA-N 1 2 359.470 1.301 50 0 FDAALO COc1cc2c(cc1C[N@@H+]1CCNC(=O)[C@H]1Cc1ccccc1)OCO2 ZINC000216032847 537443325 /nfs/dbraw/zinc/44/33/25/537443325.db2.gz BWCJMSZGONWOEH-MRXNPFEDSA-N 1 2 354.406 1.967 50 0 FDAALO COc1cc2c(cc1C[N@H+]1CCNC(=O)[C@H]1Cc1ccccc1)OCO2 ZINC000216032847 537443333 /nfs/dbraw/zinc/44/33/33/537443333.db2.gz BWCJMSZGONWOEH-MRXNPFEDSA-N 1 2 354.406 1.967 50 0 FDAALO Cc1nn(CC(=O)N2CCCC[C@@H]2C[NH+]2CCOCC2)c(C)c1Cl ZINC000219183855 537471131 /nfs/dbraw/zinc/47/11/31/537471131.db2.gz GQTQYWLQQOMIMG-OAHLLOKOSA-N 1 2 354.882 1.867 50 0 FDAALO CC(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)NCc1cc2cc(Cl)ccc2[nH]1 ZINC000219038157 537471694 /nfs/dbraw/zinc/47/16/94/537471694.db2.gz LXAGEBXWFZERQW-INIZCTEOSA-N 1 2 359.817 1.908 50 0 FDAALO CC(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)NCc1cc2cc(Cl)ccc2[nH]1 ZINC000219038157 537471699 /nfs/dbraw/zinc/47/16/99/537471699.db2.gz LXAGEBXWFZERQW-INIZCTEOSA-N 1 2 359.817 1.908 50 0 FDAALO C[N@H+](CC(=O)NC1CCN(C(=O)N2CCCC2)CC1)Cc1ccncc1 ZINC000220529931 537489847 /nfs/dbraw/zinc/48/98/47/537489847.db2.gz ZIDVOYUYUFLFAI-UHFFFAOYSA-N 1 2 359.474 1.310 50 0 FDAALO C[N@@H+](CC(=O)NC1CCN(C(=O)N2CCCC2)CC1)Cc1ccncc1 ZINC000220529931 537489855 /nfs/dbraw/zinc/48/98/55/537489855.db2.gz ZIDVOYUYUFLFAI-UHFFFAOYSA-N 1 2 359.474 1.310 50 0 FDAALO Cn1cc([C@H](NC(=O)c2ccc(Cn3cc[nH+]c3)o2)[C@H]2C[C@@H](O)C2)cn1 ZINC000223245216 537520651 /nfs/dbraw/zinc/52/06/51/537520651.db2.gz DPIXNGMDEVXMTG-SUYBPPKGSA-N 1 2 355.398 1.500 50 0 FDAALO COc1cncc([C@@H](NC(=O)c2ccc3[nH+]ccn3c2)[C@H]2C[C@@H](O)C2)c1 ZINC000244724343 537651642 /nfs/dbraw/zinc/65/16/42/537651642.db2.gz MSGHYEQUYATMRP-JOQOYGCGSA-N 1 2 352.394 1.980 50 0 FDAALO COc1cc(NC(=O)C[NH+]2CCC3(CC2)OCCC[C@H]3O)cc(OC)c1 ZINC000244852755 537654517 /nfs/dbraw/zinc/65/45/17/537654517.db2.gz UYAKPRIHJJKGKL-QGZVFWFLSA-N 1 2 364.442 1.648 50 0 FDAALO COc1ccc(S(N)(=O)=O)cc1C(=O)NCc1[nH+]ccn1C(C)C ZINC000222968453 568583237 /nfs/dbraw/zinc/58/32/37/568583237.db2.gz ZZBJEWQJDNSDHP-UHFFFAOYSA-N 1 2 352.416 1.050 50 0 FDAALO CCc1cc(N2CCN(C(=O)N[C@H](CC)Cn3cc[nH+]c3)CC2)ncn1 ZINC000426411225 570450385 /nfs/dbraw/zinc/45/03/85/570450385.db2.gz FBHPDYGVHYYBBS-MRXNPFEDSA-N 1 2 357.462 1.546 50 0 FDAALO O=C(N[C@@H]1CC[N@@H+](Cc2cscn2)C[C@H]1O)c1cncc(Cl)c1 ZINC000426490600 570608110 /nfs/dbraw/zinc/60/81/10/570608110.db2.gz SDLQZEVWQPOWFP-ZIAGYGMSSA-N 1 2 352.847 1.557 50 0 FDAALO O=C(N[C@@H]1CC[N@H+](Cc2cscn2)C[C@H]1O)c1cncc(Cl)c1 ZINC000426490600 570608112 /nfs/dbraw/zinc/60/81/12/570608112.db2.gz SDLQZEVWQPOWFP-ZIAGYGMSSA-N 1 2 352.847 1.557 50 0 FDAALO COC(=O)[C@@H]1C[C@@H]2CCCC[C@H]2[N@@H+]1CC(=O)NC(=O)NCc1ccco1 ZINC000249738351 570621302 /nfs/dbraw/zinc/62/13/02/570621302.db2.gz WVWHNSLWUDTPTK-CFVMTHIKSA-N 1 2 363.414 1.412 50 0 FDAALO COC(=O)[C@@H]1C[C@@H]2CCCC[C@H]2[N@H+]1CC(=O)NC(=O)NCc1ccco1 ZINC000249738351 570621304 /nfs/dbraw/zinc/62/13/04/570621304.db2.gz WVWHNSLWUDTPTK-CFVMTHIKSA-N 1 2 363.414 1.412 50 0 FDAALO Cn1c(C[NH+](C)C)nnc1[C@H]1C[C@@H](NC(=O)c2cc(C(F)F)n[nH]2)C1 ZINC000244794805 571116820 /nfs/dbraw/zinc/11/68/20/571116820.db2.gz QTWNDOSBXHYSAM-DTORHVGOSA-N 1 2 353.377 1.213 50 0 FDAALO COc1ccc(CC(=O)N[C@@H]2CC[N@H+](Cc3cscn3)C[C@H]2O)cc1 ZINC000426383308 571217581 /nfs/dbraw/zinc/21/75/81/571217581.db2.gz OXZIKPAJQAOCNE-IAGOWNOFSA-N 1 2 361.467 1.446 50 0 FDAALO COc1ccc(CC(=O)N[C@@H]2CC[N@@H+](Cc3cscn3)C[C@H]2O)cc1 ZINC000426383308 571217583 /nfs/dbraw/zinc/21/75/83/571217583.db2.gz OXZIKPAJQAOCNE-IAGOWNOFSA-N 1 2 361.467 1.446 50 0 FDAALO Cc1ccc(-c2ccc(C(=O)N3CC[NH+](CCOCCO)CC3)cc2)nn1 ZINC000426420748 571222818 /nfs/dbraw/zinc/22/28/18/571222818.db2.gz PANGDSGNDOLKPS-UHFFFAOYSA-N 1 2 370.453 1.219 50 0 FDAALO O=C(CCOc1ccccc1)N[C@@H]1CC[N@@H+](Cc2cscn2)C[C@H]1O ZINC000426496964 571228480 /nfs/dbraw/zinc/22/84/80/571228480.db2.gz QTGUPWFJYRHONW-IAGOWNOFSA-N 1 2 361.467 1.664 50 0 FDAALO O=C(CCOc1ccccc1)N[C@@H]1CC[N@H+](Cc2cscn2)C[C@H]1O ZINC000426496964 571228481 /nfs/dbraw/zinc/22/84/81/571228481.db2.gz QTGUPWFJYRHONW-IAGOWNOFSA-N 1 2 361.467 1.664 50 0 FDAALO CCN1C[C@@H](CNC(=O)N2CC[NH+](Cc3cccc(OC)c3)CC2)CC1=O ZINC000426519177 571229901 /nfs/dbraw/zinc/22/99/01/571229901.db2.gz DIDAJSXLZRFEDJ-QGZVFWFLSA-N 1 2 374.485 1.391 50 0 FDAALO C[C@@H](O)C[N@@H+]1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)[C@H](C)C1 ZINC000170087521 571262108 /nfs/dbraw/zinc/26/21/08/571262108.db2.gz UFFTVPFQDTUTNE-HUUCEWRRSA-N 1 2 352.500 1.641 50 0 FDAALO C[C@@H](O)C[N@H+]1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)[C@H](C)C1 ZINC000170087521 571262109 /nfs/dbraw/zinc/26/21/09/571262109.db2.gz UFFTVPFQDTUTNE-HUUCEWRRSA-N 1 2 352.500 1.641 50 0 FDAALO O=C(Nc1ccc2ncsc2c1)[C@H]1CC(=O)N(CC[NH+]2CCOCC2)C1 ZINC000195258960 571288701 /nfs/dbraw/zinc/28/87/01/571288701.db2.gz YYMHQFONNGMLIF-ZDUSSCGKSA-N 1 2 374.466 1.416 50 0 FDAALO Cc1cccn2c(CC(=O)NCCc3nc(-c4ccccn4)no3)c[nH+]c12 ZINC000670469965 571360183 /nfs/dbraw/zinc/36/01/83/571360183.db2.gz QMYRPSOUYAHUNJ-UHFFFAOYSA-N 1 2 362.393 1.989 50 0 FDAALO Cc1nc(N2CCN(S(=O)(=O)c3ccc(F)cc3F)CC2)cc[nH+]1 ZINC000174673547 672095994 /nfs/dbraw/zinc/09/59/94/672095994.db2.gz WXWAMLMCFYXEKN-UHFFFAOYSA-N 1 2 354.382 1.574 50 0 FDAALO CN1CCN(c2cc(N3CCc4cccc(Cl)c4C3)[nH+]cn2)CC1=O ZINC000334042989 676775623 /nfs/dbraw/zinc/77/56/23/676775623.db2.gz OYPQLADRVYJMOF-UHFFFAOYSA-N 1 2 357.845 1.971 50 0 FDAALO CN1CCN(c2cc(N3CCc4cccc(Cl)c4C3)nc[nH+]2)CC1=O ZINC000334042989 676775625 /nfs/dbraw/zinc/77/56/25/676775625.db2.gz OYPQLADRVYJMOF-UHFFFAOYSA-N 1 2 357.845 1.971 50 0 FDAALO O[C@H]1C[N@H+](Cc2cc(F)cc(F)c2)C[C@@H]1N1CCN(c2ccccn2)CC1 ZINC000022892211 781860494 /nfs/dbraw/zinc/86/04/94/781860494.db2.gz KGUDJFFRJGRQRE-OALUTQOASA-N 1 2 374.435 1.727 50 0 FDAALO O[C@H]1C[N@@H+](Cc2cc(F)cc(F)c2)C[C@@H]1N1CCN(c2ccccn2)CC1 ZINC000022892211 781860500 /nfs/dbraw/zinc/86/05/00/781860500.db2.gz KGUDJFFRJGRQRE-OALUTQOASA-N 1 2 374.435 1.727 50 0 FDAALO O=C(NC[C@H]1C[N@@H+](C2CC2)CCO1)c1ccn(-c2c(F)cccc2F)n1 ZINC000176705908 792604863 /nfs/dbraw/zinc/60/48/63/792604863.db2.gz YNVNJNQTCCPXPC-ZDUSSCGKSA-N 1 2 362.380 1.744 50 0 FDAALO O=C(NC[C@H]1C[N@H+](C2CC2)CCO1)c1ccn(-c2c(F)cccc2F)n1 ZINC000176705908 792604868 /nfs/dbraw/zinc/60/48/68/792604868.db2.gz YNVNJNQTCCPXPC-ZDUSSCGKSA-N 1 2 362.380 1.744 50 0 FDAALO Cc1ccc(C[N@@H+]2CCNC(=O)[C@H]2CC(=O)N(C)Cc2nccs2)cc1 ZINC000011953294 872723335 /nfs/dbraw/zinc/72/33/35/872723335.db2.gz YAEOCCMEEQDZET-MRXNPFEDSA-N 1 2 372.494 1.801 50 0 FDAALO Cc1ccc(C[N@H+]2CCNC(=O)[C@H]2CC(=O)N(C)Cc2nccs2)cc1 ZINC000011953294 872723345 /nfs/dbraw/zinc/72/33/45/872723345.db2.gz YAEOCCMEEQDZET-MRXNPFEDSA-N 1 2 372.494 1.801 50 0 FDAALO C[C@H](C(=O)N1CCOC2(CC[NH+](Cc3cnc[nH]3)CC2)C1)n1cccc1 ZINC000827654162 924681188 /nfs/dbraw/zinc/68/11/88/924681188.db2.gz DYQUDSGWIQBBKY-MRXNPFEDSA-N 1 2 357.458 1.666 50 0 FDAALO OC[C@H](Cc1c[nH]c2ccccc12)Nc1cc(N2CCOCC2)nc[nH+]1 ZINC000192317959 178109099 /nfs/dbraw/zinc/10/90/99/178109099.db2.gz VALRZIDUHCJSGO-HNNXBMFYSA-N 1 2 353.426 1.810 50 0 FDAALO OC[C@H](Cc1c[nH]c2ccccc12)Nc1cc(N2CCOCC2)[nH+]cn1 ZINC000192317959 178109101 /nfs/dbraw/zinc/10/91/01/178109101.db2.gz VALRZIDUHCJSGO-HNNXBMFYSA-N 1 2 353.426 1.810 50 0 FDAALO Cc1cnn(C[C@H]2CN(C(=O)NCc3cn4c([nH+]3)CCCC4)CCO2)c1 ZINC000264918809 179239679 /nfs/dbraw/zinc/23/96/79/179239679.db2.gz LNLBDEFAZQSTMM-MRXNPFEDSA-N 1 2 358.446 1.335 50 0 FDAALO Cc1cc(S(=O)(=O)N2CC[NH+](CCO)CC2)ccc1Br ZINC000035102153 204032022 /nfs/dbraw/zinc/03/20/22/204032022.db2.gz HDPMZTIQCVPEFF-UHFFFAOYSA-N 1 2 363.277 1.056 50 0 FDAALO Cc1ccc(C(=O)N2CC[NH+](C)CC2)cc1S(=O)(=O)N1CCCCC1 ZINC000003275028 204086848 /nfs/dbraw/zinc/08/68/48/204086848.db2.gz VVHSSWRRSQJZLY-UHFFFAOYSA-N 1 2 365.499 1.557 50 0 FDAALO O=C1C[C@H]([NH+]2CCN(c3ccc(O)cc3)CC2)C(=O)N1c1ccc(F)cc1 ZINC000004608673 204150802 /nfs/dbraw/zinc/15/08/02/204150802.db2.gz GIUXVCIBPDRXDR-SFHVURJKSA-N 1 2 369.396 1.985 50 0 FDAALO CCCCCn1c(C[N@@H+]2CCC[C@H](C)C2)nc2c1c(=O)n(C)c(=O)n2C ZINC000004930341 204176947 /nfs/dbraw/zinc/17/69/47/204176947.db2.gz DMDRTXCSBDQHEX-AWEZNQCLSA-N 1 2 361.490 1.856 50 0 FDAALO CCCCCn1c(C[N@H+]2CCC[C@H](C)C2)nc2c1c(=O)n(C)c(=O)n2C ZINC000004930341 204176949 /nfs/dbraw/zinc/17/69/49/204176949.db2.gz DMDRTXCSBDQHEX-AWEZNQCLSA-N 1 2 361.490 1.856 50 0 FDAALO CCOC(=O)[C@H]1CCC[N@H+](CC(=O)Nc2ccc(C(=O)N(C)C)cc2)C1 ZINC000007436690 204297517 /nfs/dbraw/zinc/29/75/17/204297517.db2.gz ODWHQQNLTPQATM-HNNXBMFYSA-N 1 2 361.442 1.602 50 0 FDAALO CCOC(=O)[C@H]1CCC[N@@H+](CC(=O)Nc2ccc(C(=O)N(C)C)cc2)C1 ZINC000007436690 204297522 /nfs/dbraw/zinc/29/75/22/204297522.db2.gz ODWHQQNLTPQATM-HNNXBMFYSA-N 1 2 361.442 1.602 50 0 FDAALO O=S(=O)(c1cnn(C(F)F)c1)N1CC[NH+](Cc2ccccc2)CC1 ZINC000036615075 205016969 /nfs/dbraw/zinc/01/69/69/205016969.db2.gz GMWVZSVVEVFTLU-UHFFFAOYSA-N 1 2 356.398 1.785 50 0 FDAALO C[C@@]12CCC(=O)N1[C@H](C(=O)NCc1cc[nH+]c(N3CCCC3)c1)CS2 ZINC000040050179 205051782 /nfs/dbraw/zinc/05/17/82/205051782.db2.gz OIJIDDPBCJPEQE-KBXCAEBGSA-N 1 2 360.483 1.752 50 0 FDAALO CC(C)(CNC(=O)c1ccc(OCC(F)(F)F)nc1)[NH+]1CCOCC1 ZINC000040043204 205051919 /nfs/dbraw/zinc/05/19/19/205051919.db2.gz YTWBFIPINZSMNH-UHFFFAOYSA-N 1 2 361.364 1.863 50 0 FDAALO CN1CC[NH+](C(C)(C)CNC(=O)c2cccnc2OCC(F)(F)F)CC1 ZINC000040120967 205058872 /nfs/dbraw/zinc/05/88/72/205058872.db2.gz QHKVNTNRHSZLJU-UHFFFAOYSA-N 1 2 374.407 1.779 50 0 FDAALO Cc1cccc([C@@H](CNC(=O)CCNc2ncccn2)[NH+]2CCOCC2)c1 ZINC000040154360 205060960 /nfs/dbraw/zinc/06/09/60/205060960.db2.gz JUPSOQHIQBRORH-GOSISDBHSA-N 1 2 369.469 1.777 50 0 FDAALO O=C(NC[C@@H]([C@@H]1CCOC1)[NH+]1CCOCC1)c1c(F)cccc1Cl ZINC000047636319 205149938 /nfs/dbraw/zinc/14/99/38/205149938.db2.gz VKNKQMHECSDTAH-DOMZBBRYSA-N 1 2 356.825 1.946 50 0 FDAALO C[C@@H](C(=O)N1CCNC1=O)[NH+]1CCN(Cc2c(F)cccc2Cl)CC1 ZINC000048345660 205159634 /nfs/dbraw/zinc/15/96/34/205159634.db2.gz RODAYPDDJZAXJD-LBPRGKRZSA-N 1 2 368.840 1.537 50 0 FDAALO O=C(CCN1CCCCO1)N1CC[N@H+](Cc2ccco2)[C@@H](CCO)C1 ZINC000055183361 205209325 /nfs/dbraw/zinc/20/93/25/205209325.db2.gz OPZVEMNKLGIJCT-INIZCTEOSA-N 1 2 351.447 1.092 50 0 FDAALO O=C(CCN1CCCCO1)N1CC[N@@H+](Cc2ccco2)[C@@H](CCO)C1 ZINC000055183361 205209328 /nfs/dbraw/zinc/20/93/28/205209328.db2.gz OPZVEMNKLGIJCT-INIZCTEOSA-N 1 2 351.447 1.092 50 0 FDAALO C[C@@H](C(=O)N1C[C@@H](C)O[C@H](C)C1)[N@H+](C)CC(=O)Nc1ccc(F)cc1 ZINC000014092908 220105377 /nfs/dbraw/zinc/10/53/77/220105377.db2.gz XBOCJCOCMXXBOM-MCIONIFRSA-N 1 2 351.422 1.720 50 0 FDAALO C[C@@H](C(=O)N1C[C@@H](C)O[C@H](C)C1)[N@@H+](C)CC(=O)Nc1ccc(F)cc1 ZINC000014092908 220105380 /nfs/dbraw/zinc/10/53/80/220105380.db2.gz XBOCJCOCMXXBOM-MCIONIFRSA-N 1 2 351.422 1.720 50 0 FDAALO C[C@]12CCC(=O)N1[C@H](C(=O)NCc1ccc(-n3cc[nH+]c3)nc1)CS2 ZINC000058343869 205271356 /nfs/dbraw/zinc/27/13/56/205271356.db2.gz YTAVHZWLQDMAJI-GUYCJALGSA-N 1 2 357.439 1.338 50 0 FDAALO CC(C)[NH+]1CCN(S(=O)(=O)c2cc(-c3nnc(C4CC4)o3)co2)CC1 ZINC000065246639 205329089 /nfs/dbraw/zinc/32/90/89/205329089.db2.gz RBFYFCSLHMFTGU-UHFFFAOYSA-N 1 2 366.443 1.922 50 0 FDAALO Cc1c[nH+]c(N2CCN(C(=O)COc3ccccc3)CC2)nc1N(C)C ZINC000065503056 205355231 /nfs/dbraw/zinc/35/52/31/205355231.db2.gz LPBZXEHOHCRFLR-UHFFFAOYSA-N 1 2 355.442 1.579 50 0 FDAALO CCCCn1nccc1NC(=O)c1ccc(C[N@@H+]2CCNC(=O)C2)cc1 ZINC000065371497 205339618 /nfs/dbraw/zinc/33/96/18/205339618.db2.gz XNLHOWOFRYRGNV-UHFFFAOYSA-N 1 2 355.442 1.867 50 0 FDAALO CCCCn1nccc1NC(=O)c1ccc(C[N@H+]2CCNC(=O)C2)cc1 ZINC000065371497 205339620 /nfs/dbraw/zinc/33/96/20/205339620.db2.gz XNLHOWOFRYRGNV-UHFFFAOYSA-N 1 2 355.442 1.867 50 0 FDAALO O=C(C[N@@H+]1CCOc2ccccc2C1)NCc1ccccc1-n1cncn1 ZINC000065382728 205343596 /nfs/dbraw/zinc/34/35/96/205343596.db2.gz DCOQLIVXMDNALA-UHFFFAOYSA-N 1 2 363.421 1.778 50 0 FDAALO O=C(C[N@H+]1CCOc2ccccc2C1)NCc1ccccc1-n1cncn1 ZINC000065382728 205343598 /nfs/dbraw/zinc/34/35/98/205343598.db2.gz DCOQLIVXMDNALA-UHFFFAOYSA-N 1 2 363.421 1.778 50 0 FDAALO CCO[C@H]1COC[C@@H]1NC(=O)c1cc(C[N@H+](C)Cc2ccccc2)on1 ZINC000067654310 205380008 /nfs/dbraw/zinc/38/00/08/205380008.db2.gz QGLYMIAJQNTIHR-ROUUACIJSA-N 1 2 359.426 1.840 50 0 FDAALO CCO[C@H]1COC[C@@H]1NC(=O)c1cc(C[N@@H+](C)Cc2ccccc2)on1 ZINC000067654310 205380012 /nfs/dbraw/zinc/38/00/12/205380012.db2.gz QGLYMIAJQNTIHR-ROUUACIJSA-N 1 2 359.426 1.840 50 0 FDAALO O=C(Nc1ccnn1C1CCN(c2cc(NCCO)[nH+]cn2)CC1)C1CC1 ZINC000067692786 205384529 /nfs/dbraw/zinc/38/45/29/205384529.db2.gz YPNVTKHGCGIWCB-UHFFFAOYSA-N 1 2 371.445 1.267 50 0 FDAALO O=C(Nc1ccnn1C1CCN(c2cc(NCCO)nc[nH+]2)CC1)C1CC1 ZINC000067692786 205384532 /nfs/dbraw/zinc/38/45/32/205384532.db2.gz YPNVTKHGCGIWCB-UHFFFAOYSA-N 1 2 371.445 1.267 50 0 FDAALO CCn1c(C)ccc(C(=O)NCc2ccc[nH+]c2N2CCOCC2)c1=O ZINC000067756653 205388464 /nfs/dbraw/zinc/38/84/64/205388464.db2.gz NAPUCQUDQDCBAZ-UHFFFAOYSA-N 1 2 356.426 1.338 50 0 FDAALO CCN(Cc1nccn1C)C(=O)c1ccc(NCCc2c[nH]c[nH+]2)nc1 ZINC000067758711 205389063 /nfs/dbraw/zinc/38/90/63/205389063.db2.gz SKJUDTRPLAOKNN-UHFFFAOYSA-N 1 2 353.430 1.855 50 0 FDAALO C[C@@H]1CC(=O)Nc2cc(S(=O)(=O)N3CC[NH+](C)CC3)ccc2S1 ZINC000015730435 220163263 /nfs/dbraw/zinc/16/32/63/220163263.db2.gz NLSIRMHHFPGJBK-LLVKDONJSA-N 1 2 355.485 1.446 50 0 FDAALO CN(Cc1[nH]cc[nH+]1)C(=O)[C@@H]1[C@@H]2C=C[C@@]3(CN(CC(C)(C)C)C(=O)[C@@H]13)O2 ZINC000077406801 205596233 /nfs/dbraw/zinc/59/62/33/205596233.db2.gz QCJPUFJXIPAFON-JQZVDIJISA-N 1 2 358.442 1.196 50 0 FDAALO Cn1cc[nH+]c1[C@H]1CCCN(C(=O)Cn2cnc3ccccc3c2=O)C1 ZINC000082099908 205641383 /nfs/dbraw/zinc/64/13/83/205641383.db2.gz LZEKPECUXOBJML-AWEZNQCLSA-N 1 2 351.410 1.536 50 0 FDAALO O=C(CCC(=O)N1CC[NH+](Cc2cccc(O)c2)CC1)NC1CCCC1 ZINC000155236407 206221241 /nfs/dbraw/zinc/22/12/41/206221241.db2.gz YHGNPEGZEDEBAR-UHFFFAOYSA-N 1 2 359.470 1.875 50 0 FDAALO COc1cc(C[N@@H+]2CCN(Cc3ccon3)C[C@H]2CCO)cc(OC)c1 ZINC000104523898 206236997 /nfs/dbraw/zinc/23/69/97/206236997.db2.gz IGSYNDJCZDPODP-QGZVFWFLSA-N 1 2 361.442 1.761 50 0 FDAALO COc1cc(C[N@H+]2CCN(Cc3ccon3)C[C@H]2CCO)cc(OC)c1 ZINC000104523898 206236998 /nfs/dbraw/zinc/23/69/98/206236998.db2.gz IGSYNDJCZDPODP-QGZVFWFLSA-N 1 2 361.442 1.761 50 0 FDAALO NC(=O)c1csc(N2CC[N@H+](Cc3ccccc3F)[C@H](CCO)C2)n1 ZINC000107006100 206311929 /nfs/dbraw/zinc/31/19/29/206311929.db2.gz KTEBNBXWUFDWDO-CYBMUJFWSA-N 1 2 364.446 1.454 50 0 FDAALO NC(=O)c1csc(N2CC[N@@H+](Cc3ccccc3F)[C@H](CCO)C2)n1 ZINC000107006100 206311931 /nfs/dbraw/zinc/31/19/31/206311931.db2.gz KTEBNBXWUFDWDO-CYBMUJFWSA-N 1 2 364.446 1.454 50 0 FDAALO COc1c2c(cc3c1[C@H](CC(=O)[C@@]1(C)CCOC1=O)[N@H+](C)CC3)OCO2 ZINC000020111682 206327858 /nfs/dbraw/zinc/32/78/58/206327858.db2.gz ZEBJLZFDIVCYJM-HXPMCKFVSA-N 1 2 361.394 1.865 50 0 biogenic FDAALO COc1c2c(cc3c1[C@H](CC(=O)[C@@]1(C)CCOC1=O)[N@@H+](C)CC3)OCO2 ZINC000020111682 206327863 /nfs/dbraw/zinc/32/78/63/206327863.db2.gz ZEBJLZFDIVCYJM-HXPMCKFVSA-N 1 2 361.394 1.865 50 0 biogenic FDAALO COc1cc(C)c(C[NH+]2CCN(CCS(C)(=O)=O)CC2)c(C)c1C ZINC000215845309 206351295 /nfs/dbraw/zinc/35/12/95/206351295.db2.gz FKVAEKMPLXUQFQ-UHFFFAOYSA-N 1 2 354.516 1.783 50 0 FDAALO CC(C)(C)NS(=O)(=O)c1ccccc1-c1cc(NCCO)nc(N)[nH+]1 ZINC000215900976 206352550 /nfs/dbraw/zinc/35/25/50/206352550.db2.gz QBSSWTRIDZLMME-UHFFFAOYSA-N 1 2 365.459 1.207 50 0 FDAALO O=C(CN1CCOCC1)N1CC[NH+](Cc2cc(-c3ccccc3)no2)CC1 ZINC000022328465 206375502 /nfs/dbraw/zinc/37/55/02/206375502.db2.gz IGDNNAVMIVYUFD-UHFFFAOYSA-N 1 2 370.453 1.318 50 0 FDAALO CC(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)N1CCC(OCc2ccccn2)CC1 ZINC000219405278 206383554 /nfs/dbraw/zinc/38/35/54/206383554.db2.gz BOMZGADDRWYDFQ-SFHVURJKSA-N 1 2 371.441 1.060 50 0 FDAALO CC(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)N1CCC(OCc2ccccn2)CC1 ZINC000219405278 206383558 /nfs/dbraw/zinc/38/35/58/206383558.db2.gz BOMZGADDRWYDFQ-SFHVURJKSA-N 1 2 371.441 1.060 50 0 FDAALO Cc1ccc(NC(=O)[C@H](C)N2CC[NH+](CC(=O)N3CCCC3)CC2)c(C)c1 ZINC000022934767 206395370 /nfs/dbraw/zinc/39/53/70/206395370.db2.gz FZGQARYTIXVFDO-SFHVURJKSA-N 1 2 372.513 1.870 50 0 FDAALO CCn1cc[nH+]c1CNC(=O)c1ccc2c(c1)CCCN2S(C)(=O)=O ZINC000295862288 184110458 /nfs/dbraw/zinc/11/04/58/184110458.db2.gz XBVMNISWDDFHFJ-UHFFFAOYSA-N 1 2 362.455 1.545 50 0 FDAALO O=C(Cc1ccc(F)cc1)N1CCC[C@@H](C(=O)NCCn2cc[nH+]c2)C1 ZINC000048141950 221000519 /nfs/dbraw/zinc/00/05/19/221000519.db2.gz CUOMDGSIOBXOOQ-MRXNPFEDSA-N 1 2 358.417 1.620 50 0 FDAALO O=C(c1ccccc1N1CCC(=O)NC1=O)N1CCC[C@H](c2[nH]cc[nH+]2)C1 ZINC000077298143 132179665 /nfs/dbraw/zinc/17/96/65/132179665.db2.gz NMCANGUZVOGFMW-ZDUSSCGKSA-N 1 2 367.409 1.876 50 0 FDAALO Cn1c(C[NH+]2CCCC2)nnc1C1CCN(c2ncccc2C(N)=O)CC1 ZINC000077385889 132183513 /nfs/dbraw/zinc/18/35/13/132183513.db2.gz LNPZNMYKTHEFOF-UHFFFAOYSA-N 1 2 369.473 1.289 50 0 FDAALO Nc1cc(C[C@H]2CC(=O)N(c3ccccc3)C2)[nH+]c(N2CCOCC2)n1 ZINC000220025488 132275689 /nfs/dbraw/zinc/27/56/89/132275689.db2.gz PXKNVKYLVUATNI-AWEZNQCLSA-N 1 2 353.426 1.491 50 0 FDAALO O=C(N[C@@H]1CCN(c2cnccn2)C[C@H]1O)c1ccccc1-c1[nH]cc[nH+]1 ZINC000244716061 132290462 /nfs/dbraw/zinc/29/04/62/132290462.db2.gz LHQMULCAGFGNNI-HZPDHXFCSA-N 1 2 364.409 1.236 50 0 FDAALO COCCn1c[nH+]cc1CN1CCN(c2cccc(OC)c2)C(=O)[C@H]1C ZINC000244874140 132291372 /nfs/dbraw/zinc/29/13/72/132291372.db2.gz WVEQKIMVUNVCLU-OAHLLOKOSA-N 1 2 358.442 1.775 50 0 FDAALO C[C@@H](C(N)=O)[NH+]1CCN(c2nc(-c3ccncc3)nc3c2CCC3)CC1 ZINC000075107050 132377172 /nfs/dbraw/zinc/37/71/72/132377172.db2.gz XYDPXQXZENCXOU-ZDUSSCGKSA-N 1 2 352.442 1.023 50 0 FDAALO O=C1C[C@H]([NH+]2CCN(c3ccc(O)cc3)CC2)C(=O)N1Cc1cccs1 ZINC000001068524 132379814 /nfs/dbraw/zinc/37/98/14/132379814.db2.gz UPUVGXCCEJUGMF-KRWDZBQOSA-N 1 2 371.462 1.903 50 0 FDAALO O=C(C[NH+]1CCN(c2ncccn2)CC1)N[C@H]1CCCc2ccccc21 ZINC000035728651 136118293 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Cc1nn(C)c(C)c1[C@H](C)NC(=O)c1cc(C[NH+]2CCC(O)CC2)on1 ZINC000067515004 205375081 /nfs/dbraw/zinc/37/50/81/205375081.db2.gz ISKZOKBLKCBJFA-NSHDSACASA-N 1 2 361.446 1.473 50 0 FDAALO O=C(c1c(F)cccc1F)N1CCN(c2cc(-n3cc[nH+]c3)ncn2)CC1 ZINC000067621195 205377902 /nfs/dbraw/zinc/37/79/02/205377902.db2.gz AMLXIXSLDHECTI-UHFFFAOYSA-N 1 2 370.363 1.903 50 0 FDAALO Cc1noc(C[N@@H+](C)C[C@@]2(O)CCCN(CCc3ccccc3)C2=O)n1 ZINC000067674960 205381450 /nfs/dbraw/zinc/38/14/50/205381450.db2.gz UFHIFZYSPVYQPA-IBGZPJMESA-N 1 2 358.442 1.406 50 0 FDAALO Cc1noc(C[N@H+](C)C[C@@]2(O)CCCN(CCc3ccccc3)C2=O)n1 ZINC000067674960 205381452 /nfs/dbraw/zinc/38/14/52/205381452.db2.gz UFHIFZYSPVYQPA-IBGZPJMESA-N 1 2 358.442 1.406 50 0 FDAALO C[C@@H](Cn1cncn1)NC(=O)c1cc(C[N@H+](C)Cc2ccccc2)on1 ZINC000067695131 205383754 /nfs/dbraw/zinc/38/37/54/205383754.db2.gz PTLYXZBCHCLQMN-AWEZNQCLSA-N 1 2 354.414 1.717 50 0 FDAALO C[C@@H](Cn1cncn1)NC(=O)c1cc(C[N@@H+](C)Cc2ccccc2)on1 ZINC000067695131 205383756 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50 0 FDAALO c1nc2c(ncnc2N2CC[NH+](Cc3cnn(-c4ccccc4)c3)CC2)[nH]1 ZINC000215183124 132269768 /nfs/dbraw/zinc/26/97/68/132269768.db2.gz GWWWHGYYKXKIOJ-UHFFFAOYSA-N 1 2 360.425 1.861 50 0 FDAALO CC[C@H](C(=O)Nc1ccccc1)[NH+]1CCN(c2ccnc3nncn32)CC1 ZINC000244763987 132290663 /nfs/dbraw/zinc/29/06/63/132290663.db2.gz OZFCEHCBTQSMDO-MRXNPFEDSA-N 1 2 365.441 1.664 50 0 FDAALO Fc1ccc(Nc2nc(N3CCOCC3)[nH+]c(N3CCOCC3)n2)cc1 ZINC000004853719 132824992 /nfs/dbraw/zinc/82/49/92/132824992.db2.gz QETWCIZJGMNCRT-UHFFFAOYSA-N 1 2 360.393 1.428 50 0 FDAALO Cc1nnc(NC(=O)[C@H]2CCCN(c3ccc(-n4cc[nH+]c4)nn3)C2)s1 ZINC000062022883 136132712 /nfs/dbraw/zinc/13/27/12/136132712.db2.gz IMTVWNLLGMPOQS-LBPRGKRZSA-N 1 2 370.442 1.677 50 0 FDAALO Cc1ccccc1NC(=O)CCNc1cc(N2CCOCC2)nc(N)[nH+]1 ZINC000065418927 136136448 /nfs/dbraw/zinc/13/64/48/136136448.db2.gz AFXKDRLXYYPYOF-UHFFFAOYSA-N 1 2 356.430 1.645 50 0 FDAALO Cc1ccccc1NC(=O)CCNc1cc(N2CCOCC2)[nH+]c(N)n1 ZINC000065418927 136136449 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Cc1cc(C)cc(C(=O)NCC(=O)N2CCN(c3cccc[nH+]3)CC2)c1 ZINC000008733956 518485100 /nfs/dbraw/zinc/48/51/00/518485100.db2.gz CBLKCNOHJMWDKG-UHFFFAOYSA-N 1 2 352.438 1.777 50 0 FDAALO C[C@H](C(=O)Nc1ccc(Cl)cc1)[NH+]1CCC(NS(C)(=O)=O)CC1 ZINC000011104448 518551059 /nfs/dbraw/zinc/55/10/59/518551059.db2.gz MCHMSXLMZBGHCM-LLVKDONJSA-N 1 2 359.879 1.681 50 0 FDAALO O=S1(=O)C[C@H](O)[C@@H]([NH+]2CCC(c3nc4ccccc4s3)CC2)C1 ZINC000011999779 518581956 /nfs/dbraw/zinc/58/19/56/518581956.db2.gz FXLFIOVSACOTOC-KBPBESRZSA-N 1 2 352.481 1.634 50 0 FDAALO CCN(Cc1[nH+]ccn1C)C(=O)c1ccc(N2CC[C@@H](COC)C2)nc1 ZINC000012304770 518602183 /nfs/dbraw/zinc/60/21/83/518602183.db2.gz HWOLAKJVTYNMFB-OAHLLOKOSA-N 1 2 357.458 1.950 50 0 FDAALO Cc1ccc(S(=O)(=O)NCC[NH+]2CCN(c3ccccn3)CC2)cc1C ZINC000012420475 518613290 /nfs/dbraw/zinc/61/32/90/518613290.db2.gz IJMPXQBYIZKLGF-UHFFFAOYSA-N 1 2 374.510 1.799 50 0 FDAALO Cn1ncc2c1nc[nH+]c2N1CCN(C(=O)Nc2ccccc2F)CC1 ZINC000012801806 518637306 /nfs/dbraw/zinc/63/73/06/518637306.db2.gz PNTCJJMOPIAFNW-UHFFFAOYSA-N 1 2 355.377 1.857 50 0 FDAALO Cn1ncc2c1nc[nH+]c2N1CCN(C(=O)CCc2ccccc2O)CC1 ZINC000012980537 518645283 /nfs/dbraw/zinc/64/52/83/518645283.db2.gz BDMDNIGLLFHCOD-UHFFFAOYSA-N 1 2 366.425 1.350 50 0 FDAALO CCOC(=O)C1=C(C[NH+]2CCN(c3ccccc3)CC2)NC(=O)N[C@@H]1C ZINC000013041177 518649457 /nfs/dbraw/zinc/64/94/57/518649457.db2.gz CFSRTFAVTOURHW-CQSZACIVSA-N 1 2 358.442 1.327 50 0 FDAALO O=C(NCc1ccc[nH+]c1N1CCc2ccccc2C1)C1=NNC(=O)CC1 ZINC000015074854 518707754 /nfs/dbraw/zinc/70/77/54/518707754.db2.gz YUQIOPMVWCLESW-UHFFFAOYSA-N 1 2 363.421 1.527 50 0 FDAALO CCC(CC)NC(=O)c1cccc(S(=O)(=O)N2CC[NH+](C)CC2)c1 ZINC000015084246 518708967 /nfs/dbraw/zinc/70/89/67/518708967.db2.gz ABKBCZQJPODXHZ-UHFFFAOYSA-N 1 2 353.488 1.541 50 0 FDAALO O=C(c1cc(C2CC2)n[nH]1)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000015772540 518733169 /nfs/dbraw/zinc/73/31/69/518733169.db2.gz TUNDBYDXORZZMK-UHFFFAOYSA-N 1 2 354.410 1.974 50 0 FDAALO Cc1cc(C(=O)NCCn2ncc3c2nc[nH+]c3N2CCCCC2)no1 ZINC000017014119 518773467 /nfs/dbraw/zinc/77/34/67/518773467.db2.gz VOWUCJXWPFVPOV-UHFFFAOYSA-N 1 2 355.402 1.543 50 0 FDAALO CCS(=O)(=O)N1CC[NH+](C[C@]2(c3cccc(F)c3)CCOC2)CC1 ZINC000019742786 518832874 /nfs/dbraw/zinc/83/28/74/518832874.db2.gz XNVOUHDYYKWMFS-QGZVFWFLSA-N 1 2 356.463 1.451 50 0 FDAALO O=C(NCC[NH+]1CCOCC1)NC1(C(F)(F)F)Oc2ccccc2O1 ZINC000019880465 518839963 /nfs/dbraw/zinc/83/99/63/518839963.db2.gz FCHZCTGNJJDKCV-UHFFFAOYSA-N 1 2 361.320 1.305 50 0 FDAALO CC(NCC[NH+]1CCCCC1)=C1C(=O)NC(=O)N(c2ccc(C)cc2)C1=O ZINC000020359666 518848766 /nfs/dbraw/zinc/84/87/66/518848766.db2.gz WQYCZZUACMXQQW-BMRADRMJSA-N 1 2 370.453 1.927 50 0 FDAALO O=C1N(C[NH+]2CCC3(CC2)OCCO3)c2ccccc2C12OCCCO2 ZINC000020681514 518856170 /nfs/dbraw/zinc/85/61/70/518856170.db2.gz LLIXVRKDDOTPKZ-UHFFFAOYSA-N 1 2 360.410 1.419 50 0 FDAALO O[C@H](COc1c(F)cc(Br)cc1F)C[NH+]1CCOCC1 ZINC000020805975 518859777 /nfs/dbraw/zinc/85/97/77/518859777.db2.gz DCGPNHKTVNEODB-JTQLQIEISA-N 1 2 352.175 1.799 50 0 FDAALO CCc1cnc(NC(=O)C[N@@H+]2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)s1 ZINC000021146854 518866914 /nfs/dbraw/zinc/86/69/14/518866914.db2.gz CHYQGJMCBHMDLT-OLZOCXBDSA-N 1 2 358.467 1.925 50 0 biogenic FDAALO CCc1cnc(NC(=O)C[N@H+]2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)s1 ZINC000021146854 518866919 /nfs/dbraw/zinc/86/69/19/518866919.db2.gz CHYQGJMCBHMDLT-OLZOCXBDSA-N 1 2 358.467 1.925 50 0 biogenic FDAALO CCOc1ccc(-n2nnc(C(=O)NCC[NH+]3CCOCC3)c2C)cc1 ZINC000021178212 518867740 /nfs/dbraw/zinc/86/77/40/518867740.db2.gz FZDPXMKFZUVXCL-UHFFFAOYSA-N 1 2 359.430 1.036 50 0 FDAALO CC(C)NC(=O)C(=O)NC[C@@H](c1cccnc1)[N@@H+]1CCc2ccccc2C1 ZINC000022906694 518920011 /nfs/dbraw/zinc/92/00/11/518920011.db2.gz BMSACRFGFNOQNZ-IBGZPJMESA-N 1 2 366.465 1.822 50 0 FDAALO CC(C)NC(=O)C(=O)NC[C@@H](c1cccnc1)[N@H+]1CCc2ccccc2C1 ZINC000022906694 518920015 /nfs/dbraw/zinc/92/00/15/518920015.db2.gz BMSACRFGFNOQNZ-IBGZPJMESA-N 1 2 366.465 1.822 50 0 FDAALO 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359.478 1.030 50 0 FDAALO COc1cccc(C[N@@H+]2CCN(c3ncnc4[nH]cnc43)C[C@H]2CCO)c1 ZINC000106988868 132266274 /nfs/dbraw/zinc/26/62/74/132266274.db2.gz UWVDTHIJCLTSFD-OAHLLOKOSA-N 1 2 368.441 1.435 50 0 FDAALO COc1cccc(C[N@H+]2CCN(c3ncnc4[nH]cnc43)C[C@H]2CCO)c1 ZINC000106988868 132266277 /nfs/dbraw/zinc/26/62/77/132266277.db2.gz UWVDTHIJCLTSFD-OAHLLOKOSA-N 1 2 368.441 1.435 50 0 FDAALO Cc1cccc(NC(=O)C[NH+]2CCN(c3ccnc4nncn43)CC2)c1C ZINC000240228095 132289004 /nfs/dbraw/zinc/28/90/04/132289004.db2.gz KFYQKBZZEPPFMO-UHFFFAOYSA-N 1 2 365.441 1.502 50 0 FDAALO O=C(C[NH+]1CCN(c2ncccn2)CC1)N1CC[C@@H](Oc2ccccc2)C1 ZINC000299761225 132297914 /nfs/dbraw/zinc/29/79/14/132297914.db2.gz XKGUSCRBHHLFPE-GOSISDBHSA-N 1 2 367.453 1.279 50 0 FDAALO Cc1cc(NC(=O)[C@H]2CCCN(c3ccc(-n4cc[nH+]c4)nn3)C2)no1 ZINC000062022845 132376684 /nfs/dbraw/zinc/37/66/84/132376684.db2.gz BPCWWQLBYKARJR-ZDUSSCGKSA-N 1 2 353.386 1.814 50 0 FDAALO CCCS(=O)(=O)N1CCN(c2cc(N3CCCCC3)[nH+]cn2)CC1 ZINC000038530329 136119044 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CCN(Cc1cccc(F)c1)C(=O)C[N@@H+]1C[C@@H]2CCS(=O)(=O)[C@@H]2C1 ZINC000367538501 260057678 /nfs/dbraw/zinc/05/76/78/260057678.db2.gz PPQGIWAXPFEWRF-GOEBONIOSA-N 1 2 354.447 1.293 50 0 FDAALO CCN(Cc1cccc(F)c1)C(=O)C[N@H+]1C[C@@H]2CCS(=O)(=O)[C@@H]2C1 ZINC000367538501 260057680 /nfs/dbraw/zinc/05/76/80/260057680.db2.gz PPQGIWAXPFEWRF-GOEBONIOSA-N 1 2 354.447 1.293 50 0 FDAALO O=C1C[C@@H]([NH+]2CCN(c3ccc(O)cc3)CC2)C(=O)N1c1ccccc1 ZINC000004140853 518288466 /nfs/dbraw/zinc/28/84/66/518288466.db2.gz JJFJQFJFFVLMCX-GOSISDBHSA-N 1 2 351.406 1.846 50 0 FDAALO COCC(=O)Nc1ccc(Nc2nc(N3CCOCC3)cc(C)[nH+]2)cc1 ZINC000009573363 518511255 /nfs/dbraw/zinc/51/12/55/518511255.db2.gz GXJKTRXLBUXKOS-UHFFFAOYSA-N 1 2 357.414 1.950 50 0 FDAALO O=C(NCCn1ncc2c1nc[nH+]c2N1CCOCC1)c1ccc(F)cc1 ZINC000011665951 518569033 /nfs/dbraw/zinc/56/90/33/518569033.db2.gz XEYNTLKWRDWMNT-UHFFFAOYSA-N 1 2 370.388 1.232 50 0 FDAALO CCOc1ccccc1C[N@@H+]1CCNC(=O)[C@H]1CC(=O)N1CCCCC1 ZINC000012073869 518585888 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O=C(CCN1C(=O)SC(=Cc2ccco2)C1=O)NCCc1c[nH+]c[nH]1 ZINC000013569207 518660252 /nfs/dbraw/zinc/66/02/52/518660252.db2.gz XAFOYEVKLVEXFX-MDWZMJQESA-N 1 2 360.395 1.788 50 0 FDAALO O=C(CCN1C(=O)SC(=Cc2ccco2)C1=O)NCCc1c[nH]c[nH+]1 ZINC000013569207 518660257 /nfs/dbraw/zinc/66/02/57/518660257.db2.gz XAFOYEVKLVEXFX-MDWZMJQESA-N 1 2 360.395 1.788 50 0 FDAALO Cn1nc(C(=O)NCc2ccccc2F)c2c1CC[C@@H]([NH+]1CCOCC1)C2 ZINC000014745175 518698094 /nfs/dbraw/zinc/69/80/94/518698094.db2.gz OTSFJVGZJFYZMF-OAHLLOKOSA-N 1 2 372.444 1.679 50 0 FDAALO O=C(C[C@@H]1NC(=O)c2ccccc21)NCc1ccc[nH+]c1N1CCOCC1 ZINC000014950946 518703468 /nfs/dbraw/zinc/70/34/68/518703468.db2.gz JLRRCRFBJUYCDX-KRWDZBQOSA-N 1 2 366.421 1.409 50 0 FDAALO CN(Cc1ccccc1)c1[nH+]cccc1CNC(=O)c1ccc(=O)n(C)n1 ZINC000015063533 518706126 /nfs/dbraw/zinc/70/61/26/518706126.db2.gz RDDKFOZRYWUPJK-UHFFFAOYSA-N 1 2 363.421 1.742 50 0 FDAALO COc1cc([C@@H]2ON=C(C[NH+]3CCOCC3)[C@@H]2C)c(OC)c2c1OCO2 ZINC000015085697 518709016 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Cc1nn(CC(=O)N2CCCC[C@H]2C[NH+]2CCOCC2)c(C)c1Cl ZINC000219183919 537471016 /nfs/dbraw/zinc/47/10/16/537471016.db2.gz GQTQYWLQQOMIMG-HNNXBMFYSA-N 1 2 354.882 1.867 50 0 FDAALO O=C(NC1CC[NH+](C2CCS(=O)(=O)CC2)CC1)c1ccc(O)cc1F ZINC000219424288 537475089 /nfs/dbraw/zinc/47/50/89/537475089.db2.gz LQTXZLOXUXSNIV-UHFFFAOYSA-N 1 2 370.446 1.303 50 0 FDAALO Cn1c(C[NH+](C)C)nnc1[C@H]1C[C@@H](NC(=O)c2n[nH]c3c2CCCC3)C1 ZINC000219623321 537476951 /nfs/dbraw/zinc/47/69/51/537476951.db2.gz JDSKSMPVZVJMGU-HAQNSBGRSA-N 1 2 357.462 1.155 50 0 FDAALO C[N@H+](CC(=O)N[C@@H]1COCC[C@H]1Oc1ccccn1)Cc1cccnc1 ZINC000219919503 537480700 /nfs/dbraw/zinc/48/07/00/537480700.db2.gz XDEYTGLSHGZEQQ-IAGOWNOFSA-N 1 2 356.426 1.261 50 0 FDAALO C[N@@H+](CC(=O)N[C@@H]1COCC[C@H]1Oc1ccccn1)Cc1cccnc1 ZINC000219919503 537480704 /nfs/dbraw/zinc/48/07/04/537480704.db2.gz XDEYTGLSHGZEQQ-IAGOWNOFSA-N 1 2 356.426 1.261 50 0 FDAALO COc1ccccc1-n1cc(C[N@@H+]2CCn3nc([C@@H](O)CO)cc3C2)cn1 ZINC000219879722 537480823 /nfs/dbraw/zinc/48/08/23/537480823.db2.gz ULSHWSCCHXOYIW-SFHVURJKSA-N 1 2 369.425 1.119 50 0 FDAALO COc1ccccc1-n1cc(C[N@H+]2CCn3nc([C@@H](O)CO)cc3C2)cn1 ZINC000219879722 537480827 /nfs/dbraw/zinc/48/08/27/537480827.db2.gz ULSHWSCCHXOYIW-SFHVURJKSA-N 1 2 369.425 1.119 50 0 FDAALO CC[C@@H](O)c1cc2n(n1)CCN(C(=O)C[N@@H+]1CCOc3ccccc3C1)C2 ZINC000221312267 537498071 /nfs/dbraw/zinc/49/80/71/537498071.db2.gz PQYLZNBFESVEIE-GOSISDBHSA-N 1 2 370.453 1.563 50 0 FDAALO CC[C@@H](O)c1cc2n(n1)CCN(C(=O)C[N@H+]1CCOc3ccccc3C1)C2 ZINC000221312267 537498076 /nfs/dbraw/zinc/49/80/76/537498076.db2.gz PQYLZNBFESVEIE-GOSISDBHSA-N 1 2 370.453 1.563 50 0 FDAALO COc1ccc([C@@H](NC(=O)c2ccc3[nH+]ccn3c2)[C@H]2C[C@@H](O)C2)cn1 ZINC000222353196 537505489 /nfs/dbraw/zinc/50/54/89/537505489.db2.gz NXIWBMGBWROBHA-IIDMSEBBSA-N 1 2 352.394 1.980 50 0 FDAALO CCOc1ccc(S(=O)(=O)NC[C@@H]2C[N@H+](C)CCO2)c2ccccc12 ZINC000225532116 537553811 /nfs/dbraw/zinc/55/38/11/537553811.db2.gz NQFVJJFYWVTXKQ-CQSZACIVSA-N 1 2 364.467 1.847 50 0 FDAALO CCOc1ccc(S(=O)(=O)NC[C@@H]2C[N@@H+](C)CCO2)c2ccccc12 ZINC000225532116 537553814 /nfs/dbraw/zinc/55/38/14/537553814.db2.gz NQFVJJFYWVTXKQ-CQSZACIVSA-N 1 2 364.467 1.847 50 0 FDAALO Cc1ccc(-c2nc(C[NH+]3CCC4(CC3)N=C(N(C)C)NC4=O)no2)cc1 ZINC000244659665 537649100 /nfs/dbraw/zinc/64/91/00/537649100.db2.gz HGTNFSRPZVRLOA-UHFFFAOYSA-N 1 2 368.441 1.427 50 0 FDAALO O=C(NC1CC[NH+]([C@@H]2CCS(=O)(=O)C2)CC1)c1ccc(Cl)s1 ZINC000575615854 550466793 /nfs/dbraw/zinc/46/67/93/550466793.db2.gz GYQLPUDIPSASIA-LLVKDONJSA-N 1 2 362.904 1.783 50 0 FDAALO O=C(C[NH+]1CCN(c2cc3c(nn2)CCC3)CC1)NCc1ccc(F)cc1 ZINC000575618643 550466967 /nfs/dbraw/zinc/46/69/67/550466967.db2.gz FAQVAAUTLSKHBY-UHFFFAOYSA-N 1 2 369.444 1.543 50 0 FDAALO C[C@H](NC(=O)N(CCCn1cc[nH+]c1)Cc1ccncc1)c1ncnn1C ZINC000584893956 551565960 /nfs/dbraw/zinc/56/59/60/551565960.db2.gz FRRDUXFWMRLRET-HNNXBMFYSA-N 1 2 368.445 1.770 50 0 FDAALO CNS(=O)(=O)C[C@H]1CCCN(C(=O)NCc2[nH+]ccn2CC(C)C)C1 ZINC000585123250 551574896 /nfs/dbraw/zinc/57/48/96/551574896.db2.gz LPOAWZFCCAEMLB-AWEZNQCLSA-N 1 2 371.507 1.010 50 0 FDAALO CCn1c(C)cc(C(=O)N[C@@H]2CC[N@H+](Cc3cscn3)C[C@H]2O)c1C ZINC000426489877 570607741 /nfs/dbraw/zinc/60/77/41/570607741.db2.gz HBIVUVZVOPVOGZ-IAGOWNOFSA-N 1 2 362.499 1.947 50 0 FDAALO CCn1c(C)cc(C(=O)N[C@@H]2CC[N@@H+](Cc3cscn3)C[C@H]2O)c1C ZINC000426489877 570607744 /nfs/dbraw/zinc/60/77/44/570607744.db2.gz HBIVUVZVOPVOGZ-IAGOWNOFSA-N 1 2 362.499 1.947 50 0 FDAALO COCCC(=O)N1CC[NH+](C[C@@H](O)COc2ccc(Cl)cc2)CC1 ZINC000252483445 570622214 /nfs/dbraw/zinc/62/22/14/570622214.db2.gz FBSWQNWIWFCLLF-OAHLLOKOSA-N 1 2 356.850 1.260 50 0 FDAALO NS(=O)(=O)[C@H]1CC[N@H+]([C@@H](C(=O)N2CCCCC2)c2ccccc2)C1 ZINC000084519351 571087862 /nfs/dbraw/zinc/08/78/62/571087862.db2.gz ZKNXSDDAXOLJBC-JKSUJKDBSA-N 1 2 351.472 1.103 50 0 FDAALO NS(=O)(=O)[C@H]1CC[N@@H+]([C@@H](C(=O)N2CCCCC2)c2ccccc2)C1 ZINC000084519351 571087860 /nfs/dbraw/zinc/08/78/60/571087860.db2.gz ZKNXSDDAXOLJBC-JKSUJKDBSA-N 1 2 351.472 1.103 50 0 FDAALO COCCn1c[nH+]cc1CNC(=O)c1ccc(-c2cc(C)nc(N)n2)cc1 ZINC000426441711 571135505 /nfs/dbraw/zinc/13/55/05/571135505.db2.gz FUZQFALESWZFSH-UHFFFAOYSA-N 1 2 366.425 1.807 50 0 FDAALO CC(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)NCc1cn2c(C)c(C)sc2n1 ZINC000299757067 571192495 /nfs/dbraw/zinc/19/24/95/571192495.db2.gz LVWUKBIOFDLGJV-AWEZNQCLSA-N 1 2 360.443 1.099 50 0 FDAALO Cc1[nH]c2ccc(NC(=O)N3CCC[C@H](C(=O)N4CCOCC4)C3)cc2[nH+]1 ZINC000299784133 571198825 /nfs/dbraw/zinc/19/88/25/571198825.db2.gz SLLWDCGJYMTYBG-AWEZNQCLSA-N 1 2 371.441 1.974 50 0 FDAALO Cc1nc(C[N@@H+]2CC[C@@H](NC(=O)c3n[nH]c4c3CCC4)[C@H](O)C2)cs1 ZINC000299786690 571199540 /nfs/dbraw/zinc/19/95/40/571199540.db2.gz OOWQVDJRQPIKFZ-HUUCEWRRSA-N 1 2 361.471 1.029 50 0 FDAALO Cc1nc(C[N@H+]2CC[C@@H](NC(=O)c3n[nH]c4c3CCC4)[C@H](O)C2)cs1 ZINC000299786690 571199543 /nfs/dbraw/zinc/19/95/43/571199543.db2.gz OOWQVDJRQPIKFZ-HUUCEWRRSA-N 1 2 361.471 1.029 50 0 FDAALO Cc1ccc(C[N@@H+]2CCNC(=O)[C@@H]2CC(=O)N2CC(c3nccs3)C2)o1 ZINC000299796328 571202194 /nfs/dbraw/zinc/20/21/94/571202194.db2.gz QJYDACLJPWTFSS-HNNXBMFYSA-N 1 2 374.466 1.361 50 0 FDAALO Cc1ccc(C[N@H+]2CCNC(=O)[C@@H]2CC(=O)N2CC(c3nccs3)C2)o1 ZINC000299796328 571202197 /nfs/dbraw/zinc/20/21/97/571202197.db2.gz QJYDACLJPWTFSS-HNNXBMFYSA-N 1 2 374.466 1.361 50 0 FDAALO CC/C=C(/C)C(=O)N1CC[NH+](CCNC(=O)c2ccc(OC)cc2)CC1 ZINC000078597089 571212405 /nfs/dbraw/zinc/21/24/05/571212405.db2.gz DGWBGHFZLQZLBY-BNCCVWRVSA-N 1 2 359.470 1.926 50 0 FDAALO CCCc1[nH+]c2ccccc2n1[C@@H](C)C(=O)NCCc1nc(N)cc(=O)[nH]1 ZINC000426399057 571220076 /nfs/dbraw/zinc/22/00/76/571220076.db2.gz PEEWQQANVNHTIG-LBPRGKRZSA-N 1 2 368.441 1.987 50 0 FDAALO CCc1ccc(C[N@@H+]2CCc3c(C(=O)N(C)CC(N)=O)csc3C2)nc1 ZINC000426420528 571222947 /nfs/dbraw/zinc/22/29/47/571222947.db2.gz GAPYVIDJQJMBOP-UHFFFAOYSA-N 1 2 372.494 1.821 50 0 FDAALO CCc1ccc(C[N@H+]2CCc3c(C(=O)N(C)CC(N)=O)csc3C2)nc1 ZINC000426420528 571222950 /nfs/dbraw/zinc/22/29/50/571222950.db2.gz GAPYVIDJQJMBOP-UHFFFAOYSA-N 1 2 372.494 1.821 50 0 FDAALO CCC(=O)NCc1cc2n(n1)CCN(Cc1[nH+]ccc(OC)c1OC)C2 ZINC000426431976 571224820 /nfs/dbraw/zinc/22/48/20/571224820.db2.gz PEFXRYOVFMYIQL-UHFFFAOYSA-N 1 2 359.430 1.337 50 0 FDAALO COc1ccc2[nH]c(CCNC(=O)N3CCC(n4cnnc4)CC3)[nH+]c2c1 ZINC000426707488 571236027 /nfs/dbraw/zinc/23/60/27/571236027.db2.gz URLFZLWZPGCWCH-UHFFFAOYSA-N 1 2 369.429 1.752 50 0 FDAALO COC(=O)c1cn(-c2ccc3c(c2)[nH+]c(C)n3CCO)cc2c(=O)[nH]nc1-2 ZINC000253407928 571319951 /nfs/dbraw/zinc/31/99/51/571319951.db2.gz KHHSXFDKJOFYJF-UHFFFAOYSA-N 1 2 367.365 1.102 50 0 FDAALO CC[C@H]1CN(S(=O)(=O)c2cc(F)ccc2Cl)CC[N@@H+]1C[C@H](C)O ZINC000246097691 672488767 /nfs/dbraw/zinc/48/87/67/672488767.db2.gz LQQGFQJIVLXPLO-AAEUAGOBSA-N 1 2 364.870 1.945 50 0 FDAALO CC[C@H]1CN(S(=O)(=O)c2cc(F)ccc2Cl)CC[N@H+]1C[C@H](C)O ZINC000246097691 672488772 /nfs/dbraw/zinc/48/87/72/672488772.db2.gz LQQGFQJIVLXPLO-AAEUAGOBSA-N 1 2 364.870 1.945 50 0 FDAALO CC[C@@H]1CN(S(=O)(=O)c2cc(F)ccc2Cl)CC[N@@H+]1C[C@H](C)O ZINC000246099082 672489367 /nfs/dbraw/zinc/48/93/67/672489367.db2.gz LQQGFQJIVLXPLO-WCQYABFASA-N 1 2 364.870 1.945 50 0 FDAALO CC[C@@H]1CN(S(=O)(=O)c2cc(F)ccc2Cl)CC[N@H+]1C[C@H](C)O ZINC000246099082 672489369 /nfs/dbraw/zinc/48/93/69/672489369.db2.gz LQQGFQJIVLXPLO-WCQYABFASA-N 1 2 364.870 1.945 50 0 FDAALO CC(=O)NC[C@]1([NH+]2CCN(Cc3ccc(Cl)cc3F)CC2)CCOC1 ZINC000257181645 672630476 /nfs/dbraw/zinc/63/04/76/672630476.db2.gz FTYCWQCNRURBRC-GOSISDBHSA-N 1 2 369.868 1.892 50 0 FDAALO OC[C@H]1CCCN1c1cc(NCCc2nc(-c3ccccc3)n[nH]2)[nH+]cn1 ZINC000291032782 779898297 /nfs/dbraw/zinc/89/82/97/779898297.db2.gz ZBGQKIOMLXSDQZ-OAHLLOKOSA-N 1 2 365.441 1.877 50 0 FDAALO CCOc1ccccc1NC(=O)[C@@H]1Cc2nc[nH]c2C2(CCOCC2)[NH2+]1 ZINC000675013250 795216840 /nfs/dbraw/zinc/21/68/40/795216840.db2.gz BECJPRJWRNYULD-HNNXBMFYSA-N 1 2 356.426 1.967 50 0 FDAALO CCn1ccc(C(=O)N2CC[C@H](n3cc(COc4cc[nH+]cc4)nn3)C2)n1 ZINC000675017608 795222598 /nfs/dbraw/zinc/22/25/98/795222598.db2.gz FANSJKCNMLRTTC-HNNXBMFYSA-N 1 2 367.413 1.556 50 0 FDAALO CO[C@H]1C[C@H]2C[N@H+](Cc3cc(C)nn3C)[C@@H](Cc3ccccc3)C(=O)N2C1 ZINC000675016239 795228752 /nfs/dbraw/zinc/22/87/52/795228752.db2.gz BIMIGJCBSSOUSG-UFYCRDLUSA-N 1 2 368.481 1.771 50 0 FDAALO CO[C@H]1C[C@H]2C[N@@H+](Cc3cc(C)nn3C)[C@@H](Cc3ccccc3)C(=O)N2C1 ZINC000675016239 795228758 /nfs/dbraw/zinc/22/87/58/795228758.db2.gz BIMIGJCBSSOUSG-UFYCRDLUSA-N 1 2 368.481 1.771 50 0 FDAALO COc1ccc(C(=O)N2CC(c3noc([C@@H]4CCC[N@@H+]4C)n3)C2)c(OC)n1 ZINC000169786776 864516886 /nfs/dbraw/zinc/51/68/86/864516886.db2.gz JOOLYWRBFZEFTF-ZDUSSCGKSA-N 1 2 373.413 1.488 50 0 FDAALO COc1ccc(C(=O)N2CC(c3noc([C@@H]4CCC[N@H+]4C)n3)C2)c(OC)n1 ZINC000169786776 864516889 /nfs/dbraw/zinc/51/68/89/864516889.db2.gz JOOLYWRBFZEFTF-ZDUSSCGKSA-N 1 2 373.413 1.488 50 0 FDAALO Cc1n[nH]nc1C(=O)N1CCC2(CC1)C[N@H+](Cc1cccc(C)n1)CCO2 ZINC000825230663 923537013 /nfs/dbraw/zinc/53/70/13/923537013.db2.gz SOOAMSWGOLWOBI-UHFFFAOYSA-N 1 2 370.457 1.324 50 0 FDAALO Cc1n[nH]nc1C(=O)N1CCC2(CC1)C[N@@H+](Cc1cccc(C)n1)CCO2 ZINC000825230663 923537031 /nfs/dbraw/zinc/53/70/31/923537031.db2.gz SOOAMSWGOLWOBI-UHFFFAOYSA-N 1 2 370.457 1.324 50 0 FDAALO Cc1nnc(C[NH+]2CCC(CNC(=O)COCc3ccccc3)CC2)o1 ZINC000828023199 924814541 /nfs/dbraw/zinc/81/45/41/924814541.db2.gz DVPUBQOQOULRPX-UHFFFAOYSA-N 1 2 358.442 1.923 50 0 FDAALO Cc1cccc(C[N@@H+]2CCNC(=O)[C@H]2Cc2nc(-c3ccco3)n[nH]2)c1 ZINC000828314935 924874456 /nfs/dbraw/zinc/87/44/56/924874456.db2.gz CXYQINKMOAFFKF-OAHLLOKOSA-N 1 2 351.410 1.916 50 0 FDAALO Cc1cccc(C[N@H+]2CCNC(=O)[C@H]2Cc2nc(-c3ccco3)n[nH]2)c1 ZINC000828314935 924874466 /nfs/dbraw/zinc/87/44/66/924874466.db2.gz CXYQINKMOAFFKF-OAHLLOKOSA-N 1 2 351.410 1.916 50 0 FDAALO OC[C@@H](Cc1c[nH]c2ccccc12)Nc1cc(N2CCOCC2)nc[nH+]1 ZINC000192317963 178109043 /nfs/dbraw/zinc/10/90/43/178109043.db2.gz VALRZIDUHCJSGO-OAHLLOKOSA-N 1 2 353.426 1.810 50 0 FDAALO OC[C@@H](Cc1c[nH]c2ccccc12)Nc1cc(N2CCOCC2)[nH+]cn1 ZINC000192317963 178109044 /nfs/dbraw/zinc/10/90/44/178109044.db2.gz VALRZIDUHCJSGO-OAHLLOKOSA-N 1 2 353.426 1.810 50 0 FDAALO COc1ccc(Br)cc1[C@H]1C(C(N)=O)=C(C)[NH+]=C2N=CNN21 ZINC000001235162 209386894 /nfs/dbraw/zinc/38/68/94/209386894.db2.gz LMJOTYYNHYAXBT-LBPRGKRZSA-N 1 2 364.203 1.476 50 0 FDAALO O=S1(=O)CC[C@H]([NH+]2CCN(Cc3ccc(OC(F)F)cc3)CC2)C1 ZINC000125585542 209362026 /nfs/dbraw/zinc/36/20/26/209362026.db2.gz JZJWJVRDVUQNOC-AWEZNQCLSA-N 1 2 360.426 1.593 50 0 FDAALO Cc1[nH+]c2ccccc2n1CCC(=O)N1CCCN(S(C)(=O)=O)CC1 ZINC000123010090 209360692 /nfs/dbraw/zinc/36/06/92/209360692.db2.gz BNTSQLVVQITLTH-UHFFFAOYSA-N 1 2 364.471 1.229 50 0 FDAALO O=c1[nH]c(=O)n(-c2ccc(F)cc2)c(O)c1[C@H]1[NH2+]CCc2ccccc21 ZINC000100923320 209218975 /nfs/dbraw/zinc/21/89/75/209218975.db2.gz XICFALZEYQGSPP-INIZCTEOSA-N 1 2 353.353 1.606 50 0 FDAALO COCCN1C(=O)[C@H]2CC[C@@H]1CN(C(=O)c1ccc(-n3cc[nH+]c3)cc1)C2 ZINC000097468452 209181374 /nfs/dbraw/zinc/18/13/74/209181374.db2.gz LRNWGFSVWFRSKA-FUHWJXTLSA-N 1 2 368.437 1.582 50 0 FDAALO CCN(CC)C(=O)[C@@H]1C[C@@H](NC(=O)c2ccccn2)CN1Cc1c[nH+]c[nH]1 ZINC000096160804 209127335 /nfs/dbraw/zinc/12/73/35/209127335.db2.gz VPIHMFSUOJDFIR-PBHICJAKSA-N 1 2 370.457 1.046 50 0 FDAALO CCN(CC)C(=O)[C@@H]1C[C@@H](NC(=O)c2ccccn2)CN1Cc1c[nH]c[nH+]1 ZINC000096160804 209127339 /nfs/dbraw/zinc/12/73/39/209127339.db2.gz VPIHMFSUOJDFIR-PBHICJAKSA-N 1 2 370.457 1.046 50 0 FDAALO CCCc1ccc(C[N@@H+]2C[C@H](NC(=O)CO)C[C@H]2C(=O)N(CC)CC)o1 ZINC000096165452 209130293 /nfs/dbraw/zinc/13/02/93/209130293.db2.gz LNMWTEYWQGEAMD-PBHICJAKSA-N 1 2 365.474 1.152 50 0 FDAALO CCCc1ccc(C[N@H+]2C[C@H](NC(=O)CO)C[C@H]2C(=O)N(CC)CC)o1 ZINC000096165452 209130295 /nfs/dbraw/zinc/13/02/95/209130295.db2.gz LNMWTEYWQGEAMD-PBHICJAKSA-N 1 2 365.474 1.152 50 0 FDAALO Cc1ccc(C[N@H+]2C[C@H](NC(=O)c3cc(C)on3)C[C@H]2C(=O)NC(C)C)o1 ZINC000096179701 209129791 /nfs/dbraw/zinc/12/97/91/209129791.db2.gz YWMNZWMHXJPZKN-PBHICJAKSA-N 1 2 374.441 1.782 50 0 FDAALO Cc1ccc(C[N@@H+]2C[C@H](NC(=O)c3cc(C)on3)C[C@H]2C(=O)NC(C)C)o1 ZINC000096179701 209129795 /nfs/dbraw/zinc/12/97/95/209129795.db2.gz YWMNZWMHXJPZKN-PBHICJAKSA-N 1 2 374.441 1.782 50 0 FDAALO CCNC(=O)[C@@H]1C[C@H](NC(=O)c2ccc(C)cc2O)C[N@@H+]1CCOCC ZINC000096150775 209125023 /nfs/dbraw/zinc/12/50/23/209125023.db2.gz SDGOGIUXOMITKA-HOCLYGCPSA-N 1 2 363.458 1.046 50 0 FDAALO CCNC(=O)[C@@H]1C[C@H](NC(=O)c2ccc(C)cc2O)C[N@H+]1CCOCC ZINC000096150775 209125025 /nfs/dbraw/zinc/12/50/25/209125025.db2.gz SDGOGIUXOMITKA-HOCLYGCPSA-N 1 2 363.458 1.046 50 0 FDAALO Cc1nn(C)c2nc(N3CCCO[C@@H](C[NH+]4CCOCC4)C3)sc12 ZINC000096140155 209121271 /nfs/dbraw/zinc/12/12/71/209121271.db2.gz GEVMKQOECGBRCF-ZDUSSCGKSA-N 1 2 351.476 1.266 50 0 FDAALO CCCOCC(=O)N1CCC(c2nnc(Cn3cc[nH+]c3)n2C2CC2)CC1 ZINC000096137849 209118800 /nfs/dbraw/zinc/11/88/00/209118800.db2.gz UDFGNTQLZZZGBX-UHFFFAOYSA-N 1 2 372.473 1.990 50 0 FDAALO CCC[N@@H+]1CCc2nc[nH]c2C12CCN(C(=O)CCc1cc(=O)[nH]o1)CC2 ZINC000096131785 209117114 /nfs/dbraw/zinc/11/71/14/209117114.db2.gz VLYHVCCLMNQWJO-UHFFFAOYSA-N 1 2 373.457 1.822 50 0 FDAALO CCC[N@H+]1CCc2nc[nH]c2C12CCN(C(=O)CCc1cc(=O)[nH]o1)CC2 ZINC000096131785 209117115 /nfs/dbraw/zinc/11/71/15/209117115.db2.gz VLYHVCCLMNQWJO-UHFFFAOYSA-N 1 2 373.457 1.822 50 0 FDAALO CSc1ccc([C@@H]2[NH+]=C(N3CCOCC3)Nc3nc(C)cc(=O)n32)cc1 ZINC000008990736 207253890 /nfs/dbraw/zinc/25/38/90/207253890.db2.gz QOZPZEKPEHWNOA-MRXNPFEDSA-N 1 2 371.466 1.934 50 0 FDAALO Cc1nn(C)c(C)c1C[NH+]1CCN(C(=S)NC[C@H]2CCCO2)CC1 ZINC000013769239 207485316 /nfs/dbraw/zinc/48/53/16/207485316.db2.gz XPZDTGOHTVNKEP-OAHLLOKOSA-N 1 2 351.520 1.208 50 0 FDAALO CCOC(=O)C1CC[NH+](CN2C(=O)N[C@@]3(CCCC[C@H]3C)C2=O)CC1 ZINC000023381672 207844406 /nfs/dbraw/zinc/84/44/06/207844406.db2.gz QVXIPYQRQFENAN-FZKQIMNGSA-N 1 2 351.447 1.720 50 0 FDAALO COc1cccc(CNC(=O)NC[C@@]2([NH+]3CCOCC3)CCSC2)c1 ZINC000031095182 208010239 /nfs/dbraw/zinc/01/02/39/208010239.db2.gz BAOXZVYFGXNRLX-SFHVURJKSA-N 1 2 365.499 1.702 50 0 FDAALO O=C(CN1CCCCCC1=O)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000033028079 208067802 /nfs/dbraw/zinc/06/78/02/208067802.db2.gz BSZZMQJRECHJPB-UHFFFAOYSA-N 1 2 373.453 1.462 50 0 FDAALO CCOC(=O)CNC(=O)N1CCN(c2[nH+]c3ccccc3n2CC)CC1 ZINC000033106451 208073543 /nfs/dbraw/zinc/07/35/43/208073543.db2.gz HRENKDQLKHUSGF-UHFFFAOYSA-N 1 2 359.430 1.451 50 0 FDAALO CCOc1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cc1-c1nc(C)no1 ZINC000035476578 208126540 /nfs/dbraw/zinc/12/65/40/208126540.db2.gz CKLUTQIPQVZSHV-UHFFFAOYSA-N 1 2 366.443 1.380 50 0 FDAALO C[NH+]1CCN(S(=O)(=O)c2ccc(NC(=O)c3cccs3)cc2)CC1 ZINC000035877334 208137727 /nfs/dbraw/zinc/13/77/27/208137727.db2.gz ZWBYFTQYYMSLLH-UHFFFAOYSA-N 1 2 365.480 1.937 50 0 FDAALO C[NH+]1CCN(S(=O)(=O)c2ccc(NC(=O)c3ccncc3)cc2)CC1 ZINC000035913054 208138349 /nfs/dbraw/zinc/13/83/49/208138349.db2.gz SLQZGSAISQHQBT-UHFFFAOYSA-N 1 2 360.439 1.270 50 0 FDAALO COc1cccc(CN(C)C(=O)C[NH+]2CCN(c3nccs3)CC2)c1 ZINC000035269014 208121252 /nfs/dbraw/zinc/12/12/52/208121252.db2.gz ZVFGFQHRZQWGLV-UHFFFAOYSA-N 1 2 360.483 1.932 50 0 FDAALO O=c1c2cn[nH]c2nc(SCC[NH+]2CCOCC2)n1-c1ccccc1 ZINC000036646137 208168724 /nfs/dbraw/zinc/16/87/24/208168724.db2.gz CPUHKGMWNIJRSP-UHFFFAOYSA-N 1 2 357.439 1.533 50 0 FDAALO CC[C@@H](C)[C@@H]1[NH2+]C2(CCN(C(=O)c3ccc4c(c3)OCO4)CC2)N(C)C1=O ZINC000036028795 208142293 /nfs/dbraw/zinc/14/22/93/208142293.db2.gz JJJSCBCFGLNHFP-DYVFJYSZSA-N 1 2 373.453 1.824 50 0 FDAALO COCCNC(=O)[C@H](C1CCCC1)[NH+]1CCN(C(=O)c2ccccc2)CC1 ZINC000036251564 208151881 /nfs/dbraw/zinc/15/18/81/208151881.db2.gz PWUBDWOIMVPSKJ-IBGZPJMESA-N 1 2 373.497 1.766 50 0 FDAALO Cn1c(C[NH+]2CCCC2)nnc1C1CCN(C(=O)c2cscn2)CC1 ZINC000077320696 208897204 /nfs/dbraw/zinc/89/72/04/208897204.db2.gz FNWFRYFBODBTOD-UHFFFAOYSA-N 1 2 360.487 1.887 50 0 FDAALO COCCCN1CC2(CCC1=O)CCN(C(=O)[C@@H](C)n1cc[nH+]c1)CC2 ZINC000091895083 209003934 /nfs/dbraw/zinc/00/39/34/209003934.db2.gz SGDCJQJLCVAUGL-MRXNPFEDSA-N 1 2 362.474 1.712 50 0 FDAALO CCn1cc[nH+]c1[C@H]1CCCN(C(=O)c2cc(-n3cnnn3)ccc2O)C1 ZINC000091931686 209004904 /nfs/dbraw/zinc/00/49/04/209004904.db2.gz GUCRYLAXULRURX-ZDUSSCGKSA-N 1 2 367.413 1.604 50 0 FDAALO O=C([C@H]1CCCCO1)N1CCC2(CCC(=O)N(CCc3c[nH+]c[nH]3)C2)CC1 ZINC000091933112 209006353 /nfs/dbraw/zinc/00/63/53/209006353.db2.gz SVRUXRMVQLUGRF-QGZVFWFLSA-N 1 2 374.485 1.753 50 0 FDAALO O=C([C@H]1CCCCO1)N1CCC2(CCC(=O)N(CCc3c[nH]c[nH+]3)C2)CC1 ZINC000091933112 209006356 /nfs/dbraw/zinc/00/63/56/209006356.db2.gz SVRUXRMVQLUGRF-QGZVFWFLSA-N 1 2 374.485 1.753 50 0 FDAALO CC(=O)N1CCC[C@@H](C(=O)N2CC[NH+](CCOc3ccccc3)CC2)C1 ZINC000092028403 209013207 /nfs/dbraw/zinc/01/32/07/209013207.db2.gz QNHXTFQWCINYOE-GOSISDBHSA-N 1 2 359.470 1.468 50 0 FDAALO O=S1(=O)C[C@H]2[C@@H](C1)N(CCO)CC[N@@H+]2Cc1cccc2ccccc21 ZINC000095386329 209044134 /nfs/dbraw/zinc/04/41/34/209044134.db2.gz CDAUHNCWLGZXLR-MOPGFXCFSA-N 1 2 360.479 1.115 50 0 FDAALO O=S1(=O)C[C@H]2[C@@H](C1)N(CCO)CC[N@H+]2Cc1cccc2ccccc21 ZINC000095386329 209044136 /nfs/dbraw/zinc/04/41/36/209044136.db2.gz CDAUHNCWLGZXLR-MOPGFXCFSA-N 1 2 360.479 1.115 50 0 FDAALO O=C([C@H]1CC(=O)N(Cc2ccccn2)C1)N1CCC(Cn2cc[nH+]c2)CC1 ZINC000095375086 209036819 /nfs/dbraw/zinc/03/68/19/209036819.db2.gz OEZBHHCTPLSWGX-KRWDZBQOSA-N 1 2 367.453 1.565 50 0 FDAALO O=C(NCc1nc(-c2ncccn2)no1)[C@@H](c1cccnc1)[NH+]1CCCC1 ZINC000095383268 209042599 /nfs/dbraw/zinc/04/25/99/209042599.db2.gz WBQQKGIOASBPCS-OAHLLOKOSA-N 1 2 365.397 1.375 50 0 FDAALO NC(=O)Cn1cc[nH+]c1[C@@H]1CCCN(C(=O)c2cnc3ccccc3c2)C1 ZINC000095498704 209061651 /nfs/dbraw/zinc/06/16/51/209061651.db2.gz AGLJJOKDKXSTQM-OAHLLOKOSA-N 1 2 363.421 1.936 50 0 FDAALO CCOC(=O)[C@H]1CCCC[C@H]1[NH+](CC(=O)NC(C)C)CC(=O)NC(C)C ZINC000095457041 209053476 /nfs/dbraw/zinc/05/34/76/209053476.db2.gz XNAAZMDVISVDLL-JKSUJKDBSA-N 1 2 369.506 1.460 50 0 FDAALO COc1ccc(Cl)cc1N1C(=O)C[C@@H]([NH+]2CCC(C(N)=O)CC2)C1=O ZINC000095483261 209059690 /nfs/dbraw/zinc/05/96/90/209059690.db2.gz WSBJYDGASYFKAX-CYBMUJFWSA-N 1 2 365.817 1.178 50 0 FDAALO COCCn1cc[nH+]c1[C@H]1CCCN(C(=O)CSc2nnc(C)o2)C1 ZINC000095501535 209063866 /nfs/dbraw/zinc/06/38/66/209063866.db2.gz OIQRLGKEJISITQ-ZDUSSCGKSA-N 1 2 365.459 1.719 50 0 FDAALO CC(C)Cc1cc(C(=O)N2CCC[C@H](c3[nH+]ccn3CC(N)=O)C2)n(C)n1 ZINC000095506957 209066580 /nfs/dbraw/zinc/06/65/80/209066580.db2.gz HJDREFIDLNJLRM-AWEZNQCLSA-N 1 2 372.473 1.320 50 0 FDAALO CN(CCCc1[nH+]ccn1C)C(=O)CN1C[C@@H](c2ccccc2)CC1=O ZINC000095510998 209068533 /nfs/dbraw/zinc/06/85/33/209068533.db2.gz XCWNKSCJBPBQFQ-KRWDZBQOSA-N 1 2 354.454 1.827 50 0 FDAALO COc1ccc(C(=O)N2CCC[C@H](c3[nH+]ccn3CC(N)=O)C2)c(OC)c1 ZINC000095512515 209069285 /nfs/dbraw/zinc/06/92/85/209069285.db2.gz GTAYWSIPIHMTEV-ZDUSSCGKSA-N 1 2 372.425 1.405 50 0 FDAALO CN1CC2(CCN(C(=O)Cn3cc[nH+]c3-c3ccccc3)CC2)OC1=O ZINC000095516677 209070871 /nfs/dbraw/zinc/07/08/71/209070871.db2.gz TYYYFCDKBWBTSH-UHFFFAOYSA-N 1 2 354.410 1.993 50 0 FDAALO O=C(C[NH+]1CCN(c2ncccn2)CC1)NCc1ccc2c(c1)CCCO2 ZINC000095390067 132210479 /nfs/dbraw/zinc/21/04/79/132210479.db2.gz UQWNRIGGYUFYRF-UHFFFAOYSA-N 1 2 367.453 1.240 50 0 FDAALO O=C1C[C@@H]([NH+]2CCN(c3ccccc3O)CC2)C(=O)N1c1ccc(F)cc1 ZINC000100129928 132232301 /nfs/dbraw/zinc/23/23/01/132232301.db2.gz JNCPDDJRBFCKIG-QGZVFWFLSA-N 1 2 369.396 1.985 50 0 FDAALO O=C(NCC[NH+]1CCN(c2ncccn2)CC1)c1scc2c1CCCC2 ZINC000223676937 132279592 /nfs/dbraw/zinc/27/95/92/132279592.db2.gz IAOFLSLYBWCASL-UHFFFAOYSA-N 1 2 371.510 1.969 50 0 FDAALO C[C@H](C(=O)NC1CCCCC1)[NH+]1CCN(c2ccnc3nncn32)CC1 ZINC000244828606 132291407 /nfs/dbraw/zinc/29/14/07/132291407.db2.gz TZGUETCLBLTKDM-CQSZACIVSA-N 1 2 357.462 1.084 50 0 FDAALO OC1CN(c2nc(N3CCc4ccccc4C3)cc([C@@H]3CCOC3)[nH+]2)C1 ZINC000299776233 132299116 /nfs/dbraw/zinc/29/91/16/132299116.db2.gz MHILLHIPRJGHFT-MRXNPFEDSA-N 1 2 352.438 1.724 50 0 FDAALO Cc1cc(C)nc(N2CCC(Cn3cc(C[N@@H+]4CC[C@@H](O)C4)nn3)CC2)n1 ZINC000023619530 132374124 /nfs/dbraw/zinc/37/41/24/132374124.db2.gz LPTLONIMAHFBFI-GOSISDBHSA-N 1 2 371.489 1.168 50 0 FDAALO Cc1cc(C)nc(N2CCC(Cn3cc(C[N@H+]4CC[C@@H](O)C4)nn3)CC2)n1 ZINC000023619530 132374125 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CC[NH+]1CCN(C(=O)[C@@H](C)Sc2nnnn2-c2cccc(F)c2)CC1 ZINC000014095452 518674651 /nfs/dbraw/zinc/67/46/51/518674651.db2.gz XSTCDQKHRRNJAX-GFCCVEGCSA-N 1 2 364.450 1.446 50 0 FDAALO O=C(Cn1nc(-c2ccccc2)oc1=O)N1CCN(c2cccc[nH+]2)CC1 ZINC000014118047 518676146 /nfs/dbraw/zinc/67/61/46/518676146.db2.gz KUBQMDLHZPIWML-UHFFFAOYSA-N 1 2 365.393 1.247 50 0 FDAALO CCc1ccc(OC[C@H](O)C[NH+]2CCN(C(=O)[C@H]3CCCO3)CC2)cc1 ZINC000014202075 518682426 /nfs/dbraw/zinc/68/24/26/518682426.db2.gz UUCNINGIJJPKOI-IEBWSBKVSA-N 1 2 362.470 1.312 50 0 FDAALO CCc1ccc(OC[C@@H](O)C[NH+]2CCN(C(=O)[C@H]3CCCO3)CC2)cc1 ZINC000014202074 518682709 /nfs/dbraw/zinc/68/27/09/518682709.db2.gz UUCNINGIJJPKOI-PKOBYXMFSA-N 1 2 362.470 1.312 50 0 FDAALO O=C1N[C@@H](Cc2ccccc2)C(=O)N2CC[N@@H+](Cc3ccccc3F)C[C@H]12 ZINC000014749279 518698556 /nfs/dbraw/zinc/69/85/56/518698556.db2.gz ZPCRZIWBJZWLDW-RBUKOAKNSA-N 1 2 367.424 1.580 50 0 FDAALO O=C1N[C@@H](Cc2ccccc2)C(=O)N2CC[N@H+](Cc3ccccc3F)C[C@H]12 ZINC000014749279 518698558 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O=C(COc1ccccc1)N1CC[NH+](C[C@H](O)COc2ccccc2)CC1 ZINC000019229479 518803687 /nfs/dbraw/zinc/80/36/87/518803687.db2.gz FLLDWERHMAPXGN-SFHVURJKSA-N 1 2 370.449 1.650 50 0 FDAALO COc1ccc(S(=O)(=O)NCCC[NH+]2CCOCC2)c2ccccc12 ZINC000019552983 518817129 /nfs/dbraw/zinc/81/71/29/518817129.db2.gz SVBAYPMEKZXNEO-UHFFFAOYSA-N 1 2 364.467 1.849 50 0 FDAALO C[NH+]1CCN(C(=O)[C@@H]2CC(c3cccc(Br)c3)=NO2)CC1 ZINC000019589704 518820565 /nfs/dbraw/zinc/82/05/65/518820565.db2.gz ZFATXVSLNCDYHA-AWEZNQCLSA-N 1 2 352.232 1.716 50 0 FDAALO COc1ccc2cc(S(=O)(=O)NCCC[NH+]3CCOCC3)ccc2c1 ZINC000019619412 518822529 /nfs/dbraw/zinc/82/25/29/518822529.db2.gz KSKSYYLLOPUBRK-UHFFFAOYSA-N 1 2 364.467 1.849 50 0 FDAALO CCOC(=O)[C@H]([NH3+])CS[C@H]1CC(=O)N(c2ccc(Cl)cc2)C1=O ZINC000020057818 518842988 /nfs/dbraw/zinc/84/29/88/518842988.db2.gz KVROIWLPPJSCGQ-NEPJUHHUSA-N 1 2 356.831 1.596 50 0 biogenic FDAALO O=C(N[C@@H]1CCCN(c2ncccn2)C1)C1([NH+]2CCOCC2)CCCCC1 ZINC000020601370 518853648 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COCc1cc(=O)[nH]c(-c2cccc(C[N@H+]3CCNC(=O)[C@@H]3C(C)C)c2)n1 ZINC000023431886 518952023 /nfs/dbraw/zinc/95/20/23/518952023.db2.gz BXJIKBMDRSRACP-SFHVURJKSA-N 1 2 370.453 1.540 50 0 FDAALO CCc1ccc(N2C[C@@H](C(=O)NCC(C)(C)[NH+]3CCOCC3)CC2=O)cc1 ZINC000024082678 518976689 /nfs/dbraw/zinc/97/66/89/518976689.db2.gz PXXGURTUFXBQAF-KRWDZBQOSA-N 1 2 373.497 1.829 50 0 FDAALO CC[NH+]1CCN(S(=O)(=O)c2cccc(NC(=O)c3ccco3)c2)CC1 ZINC000025009650 519030655 /nfs/dbraw/zinc/03/06/55/519030655.db2.gz GBUGQSYBJNNPHW-UHFFFAOYSA-N 1 2 363.439 1.858 50 0 FDAALO Cc1nn(CCC(=O)NCC[NH+]2CCOCC2)c(C)c1Br ZINC000027969255 519207232 /nfs/dbraw/zinc/20/72/32/519207232.db2.gz AKGLCZWULITIHC-UHFFFAOYSA-N 1 2 359.268 1.101 50 0 FDAALO Cc1cc(NC(=O)C[N@H+]2CCC[C@@H](C)C2)n([C@@H]2CCS(=O)(=O)C2)n1 ZINC000028903854 519255457 /nfs/dbraw/zinc/25/54/57/519255457.db2.gz CDHRVLHTSZSJJP-TZMCWYRMSA-N 1 2 354.476 1.222 50 0 FDAALO Cc1cc(NC(=O)C[N@@H+]2CCC[C@@H](C)C2)n([C@@H]2CCS(=O)(=O)C2)n1 ZINC000028903854 519255465 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Cc1ccc(Br)cc1S(=O)(=O)N1CC[NH+](CCO)CC1 ZINC000035112031 519599668 /nfs/dbraw/zinc/59/96/68/519599668.db2.gz LKXALFMSMOHPRM-UHFFFAOYSA-N 1 2 363.277 1.056 50 0 FDAALO COc1cccc(N2CC[NH+]([C@H](C)C(=O)N3C[C@@H](C)O[C@@H](C)C3)CC2)c1 ZINC000035310478 519603765 /nfs/dbraw/zinc/60/37/65/519603765.db2.gz ICCKINOZPLSXGV-IXDOHACOSA-N 1 2 361.486 1.842 50 0 FDAALO CC[NH+]1CCN(S(=O)(=O)c2ccc(C)c(C(=O)NCC(C)C)c2)CC1 ZINC000035360228 519604486 /nfs/dbraw/zinc/60/44/86/519604486.db2.gz GWSSVIAAWHNFCH-UHFFFAOYSA-N 1 2 367.515 1.707 50 0 FDAALO CC(=O)N1Cc2ccccc2C[C@@H]1C(=O)NCC(C)(C)[NH+]1CCOCC1 ZINC000070696636 522015243 /nfs/dbraw/zinc/01/52/43/522015243.db2.gz CYLRVERXQZHELZ-GOSISDBHSA-N 1 2 359.470 1.187 50 0 FDAALO O=C(Cn1ccc2cc(Br)ccc21)N1CC[NH+](CCO)CC1 ZINC000071283688 522107983 /nfs/dbraw/zinc/10/79/83/522107983.db2.gz MIVITDIESLYUHS-UHFFFAOYSA-N 1 2 366.259 1.540 50 0 FDAALO Cn1cc[nH+]c1-c1ccccc1C(=O)N1CC2(C[C@H]1C(=O)[O-])CC[NH2+]CC2 ZINC000072127248 522156841 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O=C(C[NH+]1CCN(Cc2cscn2)CC1)NCCc1cccs1 ZINC000058244815 522233694 /nfs/dbraw/zinc/23/36/94/522233694.db2.gz ZZFVJHDATGAPBB-UHFFFAOYSA-N 1 2 350.513 1.681 50 0 FDAALO O=C(c1coc2c1C(=O)CCC2)N1C[C@H](O)[C@@H]([NH+]2CCSCC2)C1 ZINC000072408296 522240602 /nfs/dbraw/zinc/24/06/02/522240602.db2.gz YQIUITMAZAUONH-JSGCOSHPSA-N 1 2 350.440 1.033 50 0 FDAALO Cc1cccnc1C[NH+]1CCN(C(=O)c2c(C)cc(C)n(C)c2=O)CC1 ZINC000072410150 522242946 /nfs/dbraw/zinc/24/29/46/522242946.db2.gz KOVRVOSIIMMAGC-UHFFFAOYSA-N 1 2 354.454 1.664 50 0 FDAALO COc1ncccc1C(=O)N1CC[N@H+](Cc2cccc(C)n2)[C@@H](CCO)C1 ZINC000072412376 522246259 /nfs/dbraw/zinc/24/62/59/522246259.db2.gz JZYZQGINRZOQFU-KRWDZBQOSA-N 1 2 370.453 1.503 50 0 FDAALO COc1ncccc1C(=O)N1CC[N@@H+](Cc2cccc(C)n2)[C@@H](CCO)C1 ZINC000072412376 522246268 /nfs/dbraw/zinc/24/62/68/522246268.db2.gz JZYZQGINRZOQFU-KRWDZBQOSA-N 1 2 370.453 1.503 50 0 FDAALO COc1ccc(F)c(CN2CC[N@H+](CC3CC3)[C@@H]3CS(=O)(=O)C[C@@H]32)c1 ZINC000072424362 522256804 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CC[NH+]1CCN(S(=O)(=O)c2ccc(Br)cc2F)CC1 ZINC000068741442 221317985 /nfs/dbraw/zinc/31/79/85/221317985.db2.gz DEPKQOVBLYZUJK-UHFFFAOYSA-N 1 2 351.241 1.914 50 0 FDAALO O=S(=O)(NCc1ccccc1)N1CCc2[nH+]c[nH]c2[C@H]1c1ccncc1 ZINC000071661832 221353736 /nfs/dbraw/zinc/35/37/36/221353736.db2.gz DUQDWHXLJJGDSO-GOSISDBHSA-N 1 2 369.450 1.787 50 0 FDAALO CC(=O)N1CCc2c([nH+]c(N(C)C)nc2N[C@@H](C)Cn2nc(C)cc2C)C1 ZINC000071774666 221374266 /nfs/dbraw/zinc/37/42/66/221374266.db2.gz ZNBRUMQYGPRGFO-ZDUSSCGKSA-N 1 2 371.489 1.761 50 0 FDAALO CC(NCC[NH+]1CCCCC1)=C1C(=O)NC(=O)N(c2ccccc2)C1=O ZINC000001294299 533417929 /nfs/dbraw/zinc/41/79/29/533417929.db2.gz RFNKBYMMBFUDCE-JQIJEIRASA-N 1 2 356.426 1.619 50 0 FDAALO Cc1cnc(CN2C[C@]3(CCCN(c4cc(N)nc[nH+]4)C3)CCC2=O)cn1 ZINC000077378271 132182593 /nfs/dbraw/zinc/18/25/93/132182593.db2.gz XXHBZLGPCMVHFZ-LJQANCHMSA-N 1 2 367.457 1.566 50 0 FDAALO CC[C@H](O)C[NH+]1CCN(c2ccccc2S(=O)(=O)C(F)(F)F)CC1 ZINC000089943374 132201006 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Cc1cccc(N2CC[NH+](CC(=O)N[C@H](C)CCn3cccn3)CC2)c1 ZINC000219723042 132274776 /nfs/dbraw/zinc/27/47/76/132274776.db2.gz HJNVLQAQYXAXQM-GOSISDBHSA-N 1 2 355.486 1.909 50 0 FDAALO C[C@@H](C(=O)NC1CCCCC1)[NH+]1CCN(c2ccnc3nncn32)CC1 ZINC000244828605 132291189 /nfs/dbraw/zinc/29/11/89/132291189.db2.gz TZGUETCLBLTKDM-AWEZNQCLSA-N 1 2 357.462 1.084 50 0 FDAALO O=C1C[C@@H]([NH+]2CCN(c3ccccc3O)CC2)C(=O)N1c1ccccc1 ZINC000004198961 132386561 /nfs/dbraw/zinc/38/65/61/132386561.db2.gz XWKOLDVZHIOZJS-QGZVFWFLSA-N 1 2 351.406 1.846 50 0 FDAALO O=C([C@@H](Cc1ccccc1)n1cnnn1)N1CCN(c2cccc[nH+]2)CC1 ZINC000051203461 136123999 /nfs/dbraw/zinc/12/39/99/136123999.db2.gz VBBOKVHHMLGXCH-QGZVFWFLSA-N 1 2 363.425 1.201 50 0 FDAALO CN(C)C(=O)C[NH+]1CCN(c2nncc(-c3ccc(Cl)cc3)n2)CC1 ZINC000055199467 136126231 /nfs/dbraw/zinc/12/62/31/136126231.db2.gz SRIDYTSOAQZEIX-UHFFFAOYSA-N 1 2 360.849 1.402 50 0 FDAALO O=S(=O)(NCC[NH+]1CCN(c2ccccc2)CC1)c1cccc(F)c1 ZINC000056327906 136127841 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FDAALO O=C(c1cccc(F)c1)N1CCN(c2cc(N3CCOCC3)nc[nH+]2)CC1 ZINC000038522456 136118685 /nfs/dbraw/zinc/11/86/85/136118685.db2.gz SQQMPGGIHNEFGJ-UHFFFAOYSA-N 1 2 371.416 1.415 50 0 FDAALO O=C(c1cccc(F)c1)N1CCN(c2cc(N3CCOCC3)[nH+]cn2)CC1 ZINC000038522456 136118686 /nfs/dbraw/zinc/11/86/86/136118686.db2.gz SQQMPGGIHNEFGJ-UHFFFAOYSA-N 1 2 371.416 1.415 50 0 FDAALO C[C@@H]1CN(S(=O)(=O)NCc2cc[nH+]c(N3CCCCC3)c2)C[C@@H](C)O1 ZINC000048289855 136123179 /nfs/dbraw/zinc/12/31/79/136123179.db2.gz LKYLRXXOGAESAL-HUUCEWRRSA-N 1 2 368.503 1.516 50 0 FDAALO Cc1csc(NC(=O)[C@H](C)NC(=O)N2CCN(c3cccc[nH+]3)CC2)n1 ZINC000061719132 136132629 /nfs/dbraw/zinc/13/26/29/136132629.db2.gz YKMCCYNKQMMBHV-ZDUSSCGKSA-N 1 2 374.470 1.705 50 0 FDAALO O=C(c1cccnc1N1CCN(Cc2[nH]cc[nH+]2)CC1)N1CCCCC1 ZINC000065460561 136136461 /nfs/dbraw/zinc/13/64/61/136136461.db2.gz FKYXGZVNJZGXCH-UHFFFAOYSA-N 1 2 354.458 1.753 50 0 FDAALO O=C(c1cn(Cc2ccc(F)cc2)nn1)N1CCN(c2cccc[nH+]2)CC1 ZINC000067283444 136137103 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1 2 363.439 1.411 50 0 biogenic FDAALO Cn1cnn(CN2CC[NH+](Cc3ccc4c(c3)OCCO4)CC2)c1=S ZINC000021997306 220372739 /nfs/dbraw/zinc/37/27/39/220372739.db2.gz MZBUXQBLDYGYKB-UHFFFAOYSA-N 1 2 361.471 1.498 50 0 FDAALO O=C(NCCC[NH+]1CCOCC1)c1cn2c3c(cccc3c1=O)CCC2 ZINC000022235540 220379469 /nfs/dbraw/zinc/37/94/69/220379469.db2.gz UPEIUYUXGJBDKO-UHFFFAOYSA-N 1 2 355.438 1.400 50 0 FDAALO CCC(=O)N1CC[NH+]([C@H](C(=O)N2CCSCC2)C2CCCC2)CC1 ZINC000036251147 220809377 /nfs/dbraw/zinc/80/93/77/220809377.db2.gz FMGKXTNPKDRIHZ-KRWDZBQOSA-N 1 2 353.532 1.675 50 0 FDAALO CS(=O)(=O)c1ccc(S(=O)(=O)N2CCC[C@H]2C[NH+]2CCCC2)cc1 ZINC000048368511 221011670 /nfs/dbraw/zinc/01/16/70/221011670.db2.gz WKRKCDYBOXPBSJ-AWEZNQCLSA-N 1 2 372.512 1.339 50 0 FDAALO COc1cc(NC(=O)c2cn(-c3cc(N(C)C)[nH+]cn3)cn2)cc(OC)c1 ZINC000049411336 221021854 /nfs/dbraw/zinc/02/18/54/221021854.db2.gz JLRAMNMDJUXCKI-UHFFFAOYSA-N 1 2 368.397 1.998 50 0 FDAALO COc1ccc(CNC(=O)[C@@H](C)[NH+]2CCN(c3nccs3)CC2)cc1 ZINC000054620994 221054345 /nfs/dbraw/zinc/05/43/45/221054345.db2.gz IKZKZJKENDLBBQ-CQSZACIVSA-N 1 2 360.483 1.979 50 0 FDAALO C[C@H]1CN(C(=O)NCc2cccc(OCC[NH+]3CCOCC3)c2)CCO1 ZINC000058210717 221107199 /nfs/dbraw/zinc/10/71/99/221107199.db2.gz XVGIAVSEXXWBKS-INIZCTEOSA-N 1 2 363.458 1.328 50 0 FDAALO Cc1cc(C)n(CC[NH+]2CCN(C(=O)Cn3cnc4ccccc43)CC2)n1 ZINC000062022045 221139343 /nfs/dbraw/zinc/13/93/43/221139343.db2.gz UDZNTUHTGPLJMX-UHFFFAOYSA-N 1 2 366.469 1.694 50 0 FDAALO O=C(COc1ccc(F)cc1)NCC(=O)N1CCN(c2cccc[nH+]2)CC1 ZINC000065212710 221180619 /nfs/dbraw/zinc/18/06/19/221180619.db2.gz CQXFCOMIMQLMPI-UHFFFAOYSA-N 1 2 372.400 1.065 50 0 FDAALO O=C(Cn1ncc2c1nc[nH+]c2N1CCCCC1)NCc1ccncc1 ZINC000065294996 221196944 /nfs/dbraw/zinc/19/69/44/221196944.db2.gz ZERWQZOYNFHWFT-UHFFFAOYSA-N 1 2 351.414 1.528 50 0 FDAALO Cc1ccccc1S(=O)(=O)N1CCN(C2=NC=CN3C2=[NH+]C[C@H]3C)CC1 ZINC000065261131 221189702 /nfs/dbraw/zinc/18/97/02/221189702.db2.gz LVDZZFRPDSMGJS-OAHLLOKOSA-N 1 2 373.482 1.287 50 0 FDAALO COc1ccc2[nH]c(C[NH+]3CCN(c4cc(=O)[nH]c(N)n4)CC3)c(C)c2c1 ZINC000067434703 221254398 /nfs/dbraw/zinc/25/43/98/221254398.db2.gz IUYUNFDVCHHSPP-UHFFFAOYSA-N 1 2 368.441 1.473 50 0 FDAALO COc1ccc2[nH]c(C[NH+]3CCN(c4cc(=O)nc(N)[nH]4)CC3)c(C)c2c1 ZINC000067434703 221254401 /nfs/dbraw/zinc/25/44/01/221254401.db2.gz IUYUNFDVCHHSPP-UHFFFAOYSA-N 1 2 368.441 1.473 50 0 FDAALO C[C@@H]1CN(Cc2cnc(NS(=O)(=O)c3ccccc3)nc2)CC[N@@H+]1C ZINC000067515110 221258534 /nfs/dbraw/zinc/25/85/34/221258534.db2.gz YSRSBUDHOIBJRC-CQSZACIVSA-N 1 2 361.471 1.413 50 0 FDAALO C[C@@H]1CN(Cc2cnc(NS(=O)(=O)c3ccccc3)nc2)CC[N@H+]1C ZINC000067515110 221258536 /nfs/dbraw/zinc/25/85/36/221258536.db2.gz YSRSBUDHOIBJRC-CQSZACIVSA-N 1 2 361.471 1.413 50 0 FDAALO COc1cccc(C(=O)N2CCN(c3cc(-n4cc[nH+]c4)ncn3)CC2)c1 ZINC000067604700 221262709 /nfs/dbraw/zinc/26/27/09/221262709.db2.gz DUFMDJFWORRYQN-UHFFFAOYSA-N 1 2 364.409 1.633 50 0 FDAALO C[NH+]1CCN(S(=O)(=O)Cc2ccc(C(=O)NC3CCCC3)cc2)CC1 ZINC000067612184 221262811 /nfs/dbraw/zinc/26/28/11/221262811.db2.gz OKBYWWZVIROSOE-UHFFFAOYSA-N 1 2 365.499 1.436 50 0 FDAALO O=C(NCc1ccc[nH+]c1N1CCC[C@H](O)C1)c1c[nH]c(=O)c(Cl)c1 ZINC000067741209 221278605 /nfs/dbraw/zinc/27/86/05/221278605.db2.gz QQELAXQNDIYJDG-ZDUSSCGKSA-N 1 2 362.817 1.314 50 0 FDAALO O=C(C[N@@H+]1CCOc2ccccc2C1)NCCc1[nH]nc2c1CCCC2 ZINC000067910420 221303794 /nfs/dbraw/zinc/30/37/94/221303794.db2.gz JONIIJBAUXBYNV-UHFFFAOYSA-N 1 2 354.454 1.842 50 0 FDAALO O=C(C[N@H+]1CCOc2ccccc2C1)NCCc1[nH]nc2c1CCCC2 ZINC000067910420 221303796 /nfs/dbraw/zinc/30/37/96/221303796.db2.gz JONIIJBAUXBYNV-UHFFFAOYSA-N 1 2 354.454 1.842 50 0 FDAALO Cc1c(O)cc(C(=O)NCc2ccc[nH+]c2N2CCC[C@@H](O)C2)cc1O ZINC000067934074 221305276 /nfs/dbraw/zinc/30/52/76/221305276.db2.gz GWSWSGCMXXBRTF-OAHLLOKOSA-N 1 2 357.410 1.692 50 0 FDAALO O=C(NCc1cn2ccsc2n1)c1cc(C[NH+]2CCC(O)CC2)on1 ZINC000067966148 221309023 /nfs/dbraw/zinc/30/90/23/221309023.db2.gz GZLSLUZJYALHKN-UHFFFAOYSA-N 1 2 361.427 1.271 50 0 FDAALO CSCC[NH+]1CCN(C(=O)COCc2nc3ccc(F)cc3[nH]2)CC1 ZINC000299757108 533581921 /nfs/dbraw/zinc/58/19/21/533581921.db2.gz HVEHWRZAOLVMEW-UHFFFAOYSA-N 1 2 366.462 1.726 50 0 FDAALO Cc1cc(N2CCC(c3nnc(CN4CCOCC4)n3C)CC2)nc[nH+]1 ZINC000077286501 132178780 /nfs/dbraw/zinc/17/87/80/132178780.db2.gz CFLQDNYFIUYKTK-UHFFFAOYSA-N 1 2 357.462 1.130 50 0 FDAALO C[N@@H+]1CCc2n[nH]c(C(=O)N3CCN(c4cccc(Cl)c4)C(=O)C3)c2C1 ZINC000082106497 132195028 /nfs/dbraw/zinc/19/50/28/132195028.db2.gz UCGBEDIESRJFNV-UHFFFAOYSA-N 1 2 373.844 1.540 50 0 FDAALO C[N@H+]1CCc2n[nH]c(C(=O)N3CCN(c4cccc(Cl)c4)C(=O)C3)c2C1 ZINC000082106497 132195030 /nfs/dbraw/zinc/19/50/30/132195030.db2.gz UCGBEDIESRJFNV-UHFFFAOYSA-N 1 2 373.844 1.540 50 0 FDAALO COc1ccc(C(=O)N2CCN(c3cc(OC(C)C)[nH+]c(N)n3)CC2)cc1 ZINC000095352256 132206859 /nfs/dbraw/zinc/20/68/59/132206859.db2.gz DXFHCYSYYFODIV-UHFFFAOYSA-N 1 2 371.441 1.817 50 0 FDAALO COc1ccc(C(=O)N2CCN(c3cc(OC(C)C)nc(N)[nH+]3)CC2)cc1 ZINC000095352256 132206861 /nfs/dbraw/zinc/20/68/61/132206861.db2.gz DXFHCYSYYFODIV-UHFFFAOYSA-N 1 2 371.441 1.817 50 0 FDAALO COc1cccc(C(=O)N2CCN(c3cc(OC(C)C)[nH+]c(N)n3)CC2)c1 ZINC000095387324 132210252 /nfs/dbraw/zinc/21/02/52/132210252.db2.gz GBFBGKJGCPIJMK-UHFFFAOYSA-N 1 2 371.441 1.817 50 0 FDAALO COc1cccc(C(=O)N2CCN(c3cc(OC(C)C)nc(N)[nH+]3)CC2)c1 ZINC000095387324 132210253 /nfs/dbraw/zinc/21/02/53/132210253.db2.gz GBFBGKJGCPIJMK-UHFFFAOYSA-N 1 2 371.441 1.817 50 0 FDAALO O=C(NC[C@H](O)C[NH+]1CCOCC1)Nc1cccc(N2CCCCC2)c1 ZINC000095446525 132211102 /nfs/dbraw/zinc/21/11/02/132211102.db2.gz QHXXWRIFDIXNQT-SFHVURJKSA-N 1 2 362.474 1.492 50 0 FDAALO COc1nccnc1N1CCC(c2nnc(C[NH+]3CCCCC3)n2C)CC1 ZINC000096161328 132221465 /nfs/dbraw/zinc/22/14/65/132221465.db2.gz WWEPMCKUNMHVSO-UHFFFAOYSA-N 1 2 371.489 1.984 50 0 FDAALO O=c1[nH]ccnc1N1CC[NH+](Cc2cnn(-c3cccc(F)c3)c2)CC1 ZINC000097436753 132228798 /nfs/dbraw/zinc/22/87/98/132228798.db2.gz SZYDAUILBDSYNC-UHFFFAOYSA-N 1 2 354.389 1.417 50 0 FDAALO O=C(NCCCn1cc[nH+]c1)c1ccc(N2CCCCS2(=O)=O)cc1 ZINC000005345133 132257513 /nfs/dbraw/zinc/25/75/13/132257513.db2.gz YRMKJFMUTCIQMY-UHFFFAOYSA-N 1 2 362.455 1.633 50 0 FDAALO Cn1cc[nH+]c1CN1CCN(C(=O)c2ccc(N3CCOCC3)cc2)CC1 ZINC000252487747 132292651 /nfs/dbraw/zinc/29/26/51/132292651.db2.gz IBDKGFILCPIDKM-UHFFFAOYSA-N 1 2 369.469 1.215 50 0 FDAALO CC(=O)Nc1ccc(C(=O)NCc2ccc(N3CCOCC3)[nH+]c2)cc1 ZINC000011114961 132849289 /nfs/dbraw/zinc/84/92/89/132849289.db2.gz ZJHLRNGPAWWZHB-UHFFFAOYSA-N 1 2 354.410 1.807 50 0 FDAALO Cc1nnc(NC(=O)CCCC(=O)N2CCN(c3cccc[nH+]3)CC2)s1 ZINC000040286623 136119686 /nfs/dbraw/zinc/11/96/86/136119686.db2.gz SGDBVCSWYMYDIS-UHFFFAOYSA-N 1 2 374.470 1.699 50 0 FDAALO C[C@H](NC(=O)COc1ccccc1)C(=O)N1CCN(c2cccc[nH+]2)CC1 ZINC000041590734 136120998 /nfs/dbraw/zinc/12/09/98/136120998.db2.gz IXXIVQUBQTYDES-INIZCTEOSA-N 1 2 368.437 1.314 50 0 FDAALO COC(=O)c1cc(C)nc(N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)n1 ZINC000072240746 136143964 /nfs/dbraw/zinc/14/39/64/136143964.db2.gz NPPCZNZVNVXPRV-UHFFFAOYSA-N 1 2 370.409 1.623 50 0 FDAALO Cn1c(C[NH+]2CCCC2)nnc1C1CCN(C(=O)C(=O)c2ccco2)CC1 ZINC000096131084 222036951 /nfs/dbraw/zinc/03/69/51/222036951.db2.gz OMMPWVFMXMOECH-UHFFFAOYSA-N 1 2 371.441 1.593 50 0 FDAALO C[C@@H]1[C@H](C)N(C(=O)OC(C)(C)C)CCN1C(=O)NCC[NH+]1CCOCC1 ZINC000097035075 222153582 /nfs/dbraw/zinc/15/35/82/222153582.db2.gz LKOVOSYTJNCEIO-CABCVRRESA-N 1 2 370.494 1.358 50 0 FDAALO CC1(C)SC[C@@H](C(=O)N2CC[NH+](C/C=C/c3ccccc3)CC2)NC1=O ZINC000097099394 222160379 /nfs/dbraw/zinc/16/03/79/222160379.db2.gz XPMGRKHJUHKXRZ-NADMHLTPSA-N 1 2 373.522 1.854 50 0 FDAALO CS(=O)(=O)N1CCC[C@@H](CNC(=O)CCc2cn3ccccc3[nH+]2)C1 ZINC000097480238 222185050 /nfs/dbraw/zinc/18/50/50/222185050.db2.gz GGKBSBSARLLHES-AWEZNQCLSA-N 1 2 364.471 1.055 50 0 FDAALO O=C([C@H]1CC(=O)OC12CCCCC2)N1CC[NH+](Cc2cccnc2)CC1 ZINC000097594866 222195525 /nfs/dbraw/zinc/19/55/25/222195525.db2.gz NKGHRYJPWGJEBM-QGZVFWFLSA-N 1 2 357.454 1.992 50 0 FDAALO CCOC(=O)[C@H]([NH3+])CS[C@@H]1CC(=O)N(c2cccc(Cl)c2)C1=O ZINC000100080856 222234789 /nfs/dbraw/zinc/23/47/89/222234789.db2.gz GCTWDCWOQMXUTP-VXGBXAGGSA-N 1 2 356.831 1.596 50 0 biogenic FDAALO CN1CCCn2nc(C(=O)NCCC3=CSC4=[NH+]CCCN34)cc2C1 ZINC000102024664 222288663 /nfs/dbraw/zinc/28/86/63/222288663.db2.gz MDSYBFIGLBFBTB-UHFFFAOYSA-N 1 2 360.487 1.488 50 0 FDAALO Cc1ccc(NC(=O)CN2CC[N@H+](Cc3ccsc3)[C@@H](CCO)C2)nc1 ZINC000106982171 222390679 /nfs/dbraw/zinc/39/06/79/222390679.db2.gz JLQFVMCHPRVXDJ-KRWDZBQOSA-N 1 2 374.510 1.959 50 0 FDAALO Cc1ccc(NC(=O)CN2CC[N@@H+](Cc3ccsc3)[C@@H](CCO)C2)nc1 ZINC000106982171 222390688 /nfs/dbraw/zinc/39/06/88/222390688.db2.gz JLQFVMCHPRVXDJ-KRWDZBQOSA-N 1 2 374.510 1.959 50 0 FDAALO O=C(c1ccc(N2CCCS2(=O)=O)cc1)N1CCC(c2[nH]cc[nH+]2)CC1 ZINC000329271449 259088189 /nfs/dbraw/zinc/08/81/89/259088189.db2.gz IBGNLQVVNUTXOA-UHFFFAOYSA-N 1 2 374.466 1.969 50 0 FDAALO CC[N@@H+]1CCOC[C@H]1C(=O)N1CCO[C@@H](c2cccc(OC(F)F)c2)C1 ZINC000331508015 259201344 /nfs/dbraw/zinc/20/13/44/259201344.db2.gz HZJCVTPMUDCQIQ-JKSUJKDBSA-N 1 2 370.396 1.909 50 0 FDAALO CC[N@H+]1CCOC[C@H]1C(=O)N1CCO[C@@H](c2cccc(OC(F)F)c2)C1 ZINC000331508015 259201345 /nfs/dbraw/zinc/20/13/45/259201345.db2.gz HZJCVTPMUDCQIQ-JKSUJKDBSA-N 1 2 370.396 1.909 50 0 FDAALO CCn1cc(C[N@@H+]2CCCN(S(=O)(=O)c3cncn3CC)CC2)cn1 ZINC000333504643 259355091 /nfs/dbraw/zinc/35/50/91/259355091.db2.gz WEPOWGHZFHHNPA-UHFFFAOYSA-N 1 2 366.491 1.016 50 0 FDAALO CCn1cc(C[N@H+]2CCCN(S(=O)(=O)c3cncn3CC)CC2)cn1 ZINC000333504643 259355092 /nfs/dbraw/zinc/35/50/92/259355092.db2.gz WEPOWGHZFHHNPA-UHFFFAOYSA-N 1 2 366.491 1.016 50 0 FDAALO O=C(C1CC[NH+](CC(F)F)CC1)N1CCOC[C@@H]1[C@@H]1CCCC[C@@H]1O ZINC000408063216 262076930 /nfs/dbraw/zinc/07/69/30/262076930.db2.gz IIKRGHGOYCFOQM-XHSDSOJGSA-N 1 2 360.445 1.742 50 0 FDAALO COc1ccccc1CC(=O)N[C@@H]1CC[N@H+](Cc2cscn2)C[C@H]1O ZINC000299769232 534011856 /nfs/dbraw/zinc/01/18/56/534011856.db2.gz MXLCBTOSQZWISF-HZPDHXFCSA-N 1 2 361.467 1.446 50 0 FDAALO 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Cc1cc(NC(=O)c2cc(S(=O)(=O)N3CC[NH+](C)CC3)cs2)no1 ZINC000016647664 220189345 /nfs/dbraw/zinc/18/93/45/220189345.db2.gz SCQVTPNUOIGQOB-UHFFFAOYSA-N 1 2 370.456 1.233 50 0 FDAALO CCn1c(O)c([C@@H]2[NH2+]CCc3c4ccccc4[nH]c32)c(=O)n(CC)c1=O ZINC000020611132 220336052 /nfs/dbraw/zinc/33/60/52/220336052.db2.gz ULHVYIOHFCAFRF-INIZCTEOSA-N 1 2 354.410 1.472 50 0 biogenic FDAALO Fc1ccc(-n2ncc3c2ncnc3NCC[NH+]2CCOCC2)cc1F ZINC000020622936 220337558 /nfs/dbraw/zinc/33/75/58/220337558.db2.gz JDZQMTWJXMNXEJ-UHFFFAOYSA-N 1 2 360.368 1.838 50 0 FDAALO Cc1cc(C(=O)OCC(=O)N[C@@H](c2[nH+]ccn2C)c2ccccc2)on1 ZINC000021493066 220357898 /nfs/dbraw/zinc/35/78/98/220357898.db2.gz LCPCWPMDPDONPH-MRXNPFEDSA-N 1 2 354.366 1.779 50 0 FDAALO CCOC(=O)c1c(C)[nH]c(C(=O)NCC[NH+]2C[C@H](C)O[C@@H](C)C2)c1C ZINC000022612205 220392654 /nfs/dbraw/zinc/39/26/54/220392654.db2.gz WAHAZKFGEFCYLX-RYUDHWBXSA-N 1 2 351.447 1.647 50 0 FDAALO O=C(CN1CC[NH+](Cc2ccncc2)CC1)Nc1ccc2nsnc2c1 ZINC000022752302 220397204 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