smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1cc(C(F)(F)F)c(C#N)c(SCC(=O)N2CCN(c3cccc[nH+]3)CC2)n1 ZINC000010399662 132345974 /nfs/dbraw/zinc/34/59/74/132345974.db2.gz VFNFIZCWUKLHBW-UHFFFAOYSA-N 1 2 421.448 3.116 50 30 HGEALO C=CCOc1ccccc1C[NH+]1CCN(CC(=O)Nc2cccc3nsnc32)CC1 ZINC000022923498 519069456 /nfs/dbraw/zinc/06/94/56/519069456.db2.gz YHASBBJKJRMJFG-UHFFFAOYSA-N 1 2 423.542 3.012 50 30 HGEALO CC[NH+]1CCN(Cc2c3c(ccc2O)C(=O)/C(=C/c2ccc(OC)cc2OC)O3)CC1 ZINC000022575532 521687699 /nfs/dbraw/zinc/68/76/99/521687699.db2.gz QHWMDMQFBRVTOJ-XKZIYDEJSA-N 1 2 424.497 3.163 50 30 HGEALO N#Cc1ccsc1NC(=O)CN1CC[NH+](Cc2cccc(C(F)(F)F)c2)CC1 ZINC000022804697 557825151 /nfs/dbraw/zinc/82/51/51/557825151.db2.gz FNCQDNPWWNYTGB-UHFFFAOYSA-N 1 2 408.449 3.395 50 30 HGEALO CC[C@@H]1C2=C(CC(C)(C)CC2=O)Nc2ccccc2N1CC(=O)NCCc1c[nH+]c[nH]1 ZINC000009356384 557838799 /nfs/dbraw/zinc/83/87/99/557838799.db2.gz SLLNQSLHRLPHFJ-LJQANCHMSA-N 1 2 421.545 3.422 50 30 HGEALO CC[C@@H]1C2=C(CC(C)(C)CC2=O)Nc2ccccc2N1CC(=O)NCCc1c[nH]c[nH+]1 ZINC000009356384 557838801 /nfs/dbraw/zinc/83/88/01/557838801.db2.gz SLLNQSLHRLPHFJ-LJQANCHMSA-N 1 2 421.545 3.422 50 30 HGEALO C[C@@H]1C2=C(CC(C)(C)CC2=O)Nc2ccccc2N1CC(=O)NCCc1c[nH+]c[nH]1 ZINC000009356386 557839016 /nfs/dbraw/zinc/83/90/16/557839016.db2.gz IGBRISCDWCJUJA-OAHLLOKOSA-N 1 2 407.518 3.032 50 30 HGEALO C[C@@H]1C2=C(CC(C)(C)CC2=O)Nc2ccccc2N1CC(=O)NCCc1c[nH]c[nH+]1 ZINC000009356386 557839019 /nfs/dbraw/zinc/83/90/19/557839019.db2.gz IGBRISCDWCJUJA-OAHLLOKOSA-N 1 2 407.518 3.032 50 30 HGEALO COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1cc(C[NH+]2CCOCC2)c(C)s1 ZINC000019931988 558310493 /nfs/dbraw/zinc/31/04/93/558310493.db2.gz ZMAZWQSSUYXVAW-NRFANRHFSA-N 1 2 416.543 3.030 50 30 HGEALO Cc1oc(-n2cccc2)c(C#N)c1C(=O)N1CC[NH+](Cc2ccc3c(c2)CCO3)CC1 ZINC000024148029 559273827 /nfs/dbraw/zinc/27/38/27/559273827.db2.gz RMBSGVYTWSQTAL-UHFFFAOYSA-N 1 2 416.481 3.143 50 30 HGEALO O=C(C1=C(O)C(=O)N(CCCn2cc[nH+]c2)[C@@H]1c1ccncc1)c1ccc(Cl)cc1 ZINC000104188728 560849261 /nfs/dbraw/zinc/84/92/61/560849261.db2.gz NQXYBNXIKQCXPZ-LFVOPCPISA-N 1 2 422.872 3.444 50 30 HGEALO CCc1ccc(C(=O)N=C(NCC[NH+]2CCOCC2)Nc2cc(C)ccc2C)cc1 ZINC000046134057 568429749 /nfs/dbraw/zinc/42/97/49/568429749.db2.gz UTIPSLZFKMMFKH-UHFFFAOYSA-N 1 2 408.546 3.396 50 30 HGEALO COc1ccc(OC)c(/C(C[C@@H]2c3c(cc4c(c3OC)OCO4)CC[N@H+]2C)=N\O)c1 ZINC000020111850 568588763 /nfs/dbraw/zinc/58/87/63/568588763.db2.gz MEQCWZDHMLUXBP-CXJVOSNZSA-N 1 2 414.458 3.239 50 30 biogenic HGEALO COc1ccc(OC)c(/C(C[C@@H]2c3c(cc4c(c3OC)OCO4)CC[N@@H+]2C)=N\O)c1 ZINC000020111850 568588764 /nfs/dbraw/zinc/58/87/64/568588764.db2.gz MEQCWZDHMLUXBP-CXJVOSNZSA-N 1 2 414.458 3.239 50 30 biogenic HGEALO CCOc1cc(C=O)ccc1OCC#C[C@H]1c2c(cc3c(c2OC)OCO3)CC[N@H+]1C ZINC000020113741 568589279 /nfs/dbraw/zinc/58/92/79/568589279.db2.gz GXOJLZMYHAATTJ-SFHVURJKSA-N 1 2 423.465 3.247 50 30 biogenic HGEALO CCOc1cc(C=O)ccc1OCC#C[C@H]1c2c(cc3c(c2OC)OCO3)CC[N@@H+]1C ZINC000020113741 568589280 /nfs/dbraw/zinc/58/92/80/568589280.db2.gz GXOJLZMYHAATTJ-SFHVURJKSA-N 1 2 423.465 3.247 50 30 biogenic HGEALO COCC[NH+](CCOC)Cc1c2c(ccc1O)C(=O)/C(=C/c1ccccc1F)O2 ZINC000020503954 568619572 /nfs/dbraw/zinc/61/95/72/568619572.db2.gz HOMOQNAFDLCEMT-MOSHPQCFSA-N 1 2 401.434 3.242 50 30 HGEALO COCC[NH+](CCOC)Cc1c2c(ccc1O)C(=O)/C(=C/c1cccc(OC)c1)O2 ZINC000020533536 568629537 /nfs/dbraw/zinc/62/95/37/568629537.db2.gz VISYPUXZHFZRDY-STZFKDTASA-N 1 2 413.470 3.112 50 30 HGEALO Cc1cccc(OCc2ccc(-c3nc(C#N)c(NCC[NH+]4CCOCC4)o3)o2)c1 ZINC000021523620 568708938 /nfs/dbraw/zinc/70/89/38/568708938.db2.gz VYXUGASAHGNXNL-UHFFFAOYSA-N 1 2 408.458 3.438 50 30 HGEALO O=C(C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@@H]1c1ccccc1F)c1ccccc1 ZINC000001464346 568989759 /nfs/dbraw/zinc/98/97/59/568989759.db2.gz OPQVAMNUXUEJPT-OAQYLSRUSA-N 1 2 424.472 3.126 50 30 HGEALO CCOC(=O)c1c(N)n(CC/[NH+]=C/c2ccc(OC)cc2)c2nc3ccccc3nc21 ZINC000102930558 569042223 /nfs/dbraw/zinc/04/22/23/569042223.db2.gz CTNWNWKYRROZEP-AFUMVMLFSA-N 1 2 417.469 3.471 50 30 HGEALO C[C@@H]1C[N@H+](Cc2ccccn2)CCN1C(=O)c1ccc(COc2ccccc2C#N)o1 ZINC000170597683 569242228 /nfs/dbraw/zinc/24/22/28/569242228.db2.gz GFCOXSXOJXXWEK-GOSISDBHSA-N 1 2 416.481 3.472 50 30 HGEALO C[C@@H]1C[N@@H+](Cc2ccccn2)CCN1C(=O)c1ccc(COc2ccccc2C#N)o1 ZINC000170597683 569242229 /nfs/dbraw/zinc/24/22/29/569242229.db2.gz GFCOXSXOJXXWEK-GOSISDBHSA-N 1 2 416.481 3.472 50 30 HGEALO CC(=O)C1=C(O)C(=O)N(CCCn2cc[nH+]c2)[C@H]1c1ccc(Br)cc1 ZINC000038899505 571095445 /nfs/dbraw/zinc/09/54/45/571095445.db2.gz SJTVUAFWOXJZPZ-INIZCTEOSA-N 1 2 404.264 3.020 50 30 HGEALO CCC(=O)N1CC[NH+](C[C@H](OCc2ccc(C#N)cc2)c2cccc(OC)c2)CC1 ZINC000022630194 571315283 /nfs/dbraw/zinc/31/52/83/571315283.db2.gz AVKBFCMGLPZZBP-QHCPKHFHSA-N 1 2 407.514 3.379 50 30 HGEALO CCN1C[C@@H](C[N@H+](C)CC(=O)Nc2sc3c(c2C#N)CCC3)Oc2ccccc21 ZINC000009468377 132340141 /nfs/dbraw/zinc/34/01/41/132340141.db2.gz VOVNDGULVDAJLG-OAHLLOKOSA-N 1 2 410.543 3.266 50 30 HGEALO CCN1C[C@@H](C[N@@H+](C)CC(=O)Nc2sc3c(c2C#N)CCC3)Oc2ccccc21 ZINC000009468377 132340142 /nfs/dbraw/zinc/34/01/42/132340142.db2.gz VOVNDGULVDAJLG-OAHLLOKOSA-N 1 2 410.543 3.266 50 30 HGEALO C=C(C)Cn1c(C(=O)NCC[NH+]2CCOCC2)cc2sc(Br)cc21 ZINC000037542296 518639290 /nfs/dbraw/zinc/63/92/90/518639290.db2.gz RZZKGSJVZHCHPZ-UHFFFAOYSA-N 1 2 412.353 3.103 50 30 HGEALO COc1ccc(/C=C2\Oc3c(c(C)cc(O)c3CN3CC[NH+](C)CC3)C2=O)c(OC)c1 ZINC000020573681 523418588 /nfs/dbraw/zinc/41/85/88/523418588.db2.gz CGMXNNVIIJMFOZ-MTJSOVHGSA-N 1 2 424.497 3.081 50 30 HGEALO Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2ccncc2)cc1F ZINC000016732941 526022287 /nfs/dbraw/zinc/02/22/87/526022287.db2.gz UHHPIQSJFVSXCZ-FQEVSTJZSA-N 1 2 420.444 3.394 50 30 HGEALO N#CCCN(C(=O)CN1CC[NH+](C/C=C/c2ccccc2)CC1)c1ccc(F)cc1 ZINC000022789926 526449457 /nfs/dbraw/zinc/44/94/57/526449457.db2.gz XFXSAEQTUSKAKU-XBXARRHUSA-N 1 2 406.505 3.403 50 30 HGEALO CC[C@H]1C2=C(CC(C)(C)CC2=O)Nc2ccccc2N1CC(=O)N1CC[NH+](C)CC1 ZINC000020019529 558320920 /nfs/dbraw/zinc/32/09/20/558320920.db2.gz FPHNUPHAQKHGJL-IBGZPJMESA-N 1 2 410.562 3.114 50 30 HGEALO CCOc1ccc(N2C(=O)C[C@H](SC(Nc3cccc(F)c3)=[NH+]C)C2=O)cc1 ZINC000013154615 558524290 /nfs/dbraw/zinc/52/42/90/558524290.db2.gz JTWMCFQHSGFQSA-KRWDZBQOSA-N 1 2 401.463 3.497 50 30 HGEALO N#Cc1ccccc1COc1cccc(C(=O)N2CCCC[C@H]2C[NH+]2CCOCC2)c1 ZINC000072277580 558703777 /nfs/dbraw/zinc/70/37/77/558703777.db2.gz BRJHJZVUWXKITN-QHCPKHFHSA-N 1 2 419.525 3.464 50 30 HGEALO COc1cccc([C@@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCCn2cc[nH+]c2)c1 ZINC000016736508 558802885 /nfs/dbraw/zinc/80/28/85/558802885.db2.gz VCHJUZUBKRNDFQ-HXUWFJFHSA-N 1 2 421.453 3.462 50 30 HGEALO C[NH+]=C(Nc1ccc2c(c1)OCO2)S[C@H]1CC(=O)N(c2ccc(Cl)cc2)C1=O ZINC000095393637 559081006 /nfs/dbraw/zinc/08/10/06/559081006.db2.gz JLEXTZGYTDNZBY-INIZCTEOSA-N 1 2 417.874 3.341 50 30 HGEALO CC(=O)C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@@H]1c1ccc(Cl)cc1Cl ZINC000004973851 559221434 /nfs/dbraw/zinc/22/14/34/559221434.db2.gz FGRKODYQSHCAPA-QGZVFWFLSA-N 1 2 413.301 3.000 50 30 HGEALO Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2ccco2)s1 ZINC000102752316 560825641 /nfs/dbraw/zinc/82/56/41/560825641.db2.gz XGSDRRRZVRWWOM-UYTDBDHRSA-N 1 2 412.471 3.061 50 30 HGEALO CCCN(CCC)C(=O)CCCC(=O)N1CC[N@H+](Cc2ccc(C#N)cc2)C[C@H]1C ZINC000225699112 568779067 /nfs/dbraw/zinc/77/90/67/568779067.db2.gz PAVPFFKZYNRDFK-HXUWFJFHSA-N 1 2 412.578 3.410 50 30 HGEALO CCCN(CCC)C(=O)CCCC(=O)N1CC[N@@H+](Cc2ccc(C#N)cc2)C[C@H]1C ZINC000225699112 568779068 /nfs/dbraw/zinc/77/90/68/568779068.db2.gz PAVPFFKZYNRDFK-HXUWFJFHSA-N 1 2 412.578 3.410 50 30 HGEALO Cc1c(C)n(Cc2ccco2)c(NC(=O)C[NH+]2CCN(c3ccccc3)CC2)c1C#N ZINC000058165797 568894248 /nfs/dbraw/zinc/89/42/48/568894248.db2.gz CMTWUNHSADITHA-UHFFFAOYSA-N 1 2 417.513 3.379 50 30 HGEALO CC(=O)N(c1cc(C)cc(C)c1)C1=C(N2CC[NH+](C)CC2)C(=O)c2ccccc2C1=O ZINC000004281641 568958847 /nfs/dbraw/zinc/95/88/47/568958847.db2.gz XZCXKOZBIJWHMO-UHFFFAOYSA-N 1 2 417.509 3.195 50 30 HGEALO O=C(C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@H]1c1ccc(F)cc1)c1ccccc1 ZINC000018029692 569006056 /nfs/dbraw/zinc/00/60/56/569006056.db2.gz GVWXBDUVBLTWCK-NRFANRHFSA-N 1 2 424.472 3.126 50 30 HGEALO COc1ccccc1N1CCN(c2[nH+]cccc2CNc2cccc(C#N)n2)CC1 ZINC000067855125 569398420 /nfs/dbraw/zinc/39/84/20/569398420.db2.gz YYYONRGKEGREFE-UHFFFAOYSA-N 1 2 400.486 3.296 50 30 HGEALO C=C(C)COc1cc2oc(=O)c(CC(=O)NCCc3c[nH+]c[nH]3)c(C)c2cc1Cl ZINC000009060294 571217277 /nfs/dbraw/zinc/21/72/77/571217277.db2.gz HYOZYSGYIILUNM-UHFFFAOYSA-N 1 2 415.877 3.334 50 30 HGEALO C=C(C)COc1cc2oc(=O)c(CC(=O)NCCc3c[nH]c[nH+]3)c(C)c2cc1Cl ZINC000009060294 571217278 /nfs/dbraw/zinc/21/72/78/571217278.db2.gz HYOZYSGYIILUNM-UHFFFAOYSA-N 1 2 415.877 3.334 50 30 HGEALO CNC(=S)[NH+]=C(NCCc1c[nH]c2ccc(Cl)cc12)Nc1nc(C)cc(C)n1 ZINC000014729895 558664997 /nfs/dbraw/zinc/66/49/97/558664997.db2.gz KXYVNZYWKUEDPO-UHFFFAOYSA-N 1 2 415.954 3.333 50 30 HGEALO Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2ccncc2)s1 ZINC000013691079 558855736 /nfs/dbraw/zinc/85/57/36/558855736.db2.gz BNYBJPIXVQTWCF-KRWDZBQOSA-N 1 2 423.498 3.020 50 30 HGEALO Cc1cc(C)nc(N=C(NCCc2c[nH]c[nH+]2)NC(=O)Nc2cccc(Cl)c2)n1 ZINC000004818568 559118237 /nfs/dbraw/zinc/11/82/37/559118237.db2.gz IRAVTVSCRDJHSW-UHFFFAOYSA-N 1 2 412.885 3.302 50 30 HGEALO Cc1cc(C)nc(NC(=NC(=O)Nc2cccc(Cl)c2)NCCc2c[nH]c[nH+]2)n1 ZINC000004818568 559118239 /nfs/dbraw/zinc/11/82/39/559118239.db2.gz IRAVTVSCRDJHSW-UHFFFAOYSA-N 1 2 412.885 3.302 50 30 HGEALO CCOc1cc([N+](=O)[O-])cc(/C=N/c2sc3c(c2C(=O)OC)CC[N@@H+](C)C3)c1O ZINC000004852178 559191345 /nfs/dbraw/zinc/19/13/45/559191345.db2.gz VBVIIJNKNVJMMR-AWQFTUOYSA-N 1 2 419.459 3.286 50 30 HGEALO CCOc1cc([N+](=O)[O-])cc(/C=N/c2sc3c(c2C(=O)OC)CC[N@H+](C)C3)c1O ZINC000004852178 559191347 /nfs/dbraw/zinc/19/13/47/559191347.db2.gz VBVIIJNKNVJMMR-AWQFTUOYSA-N 1 2 419.459 3.286 50 30 HGEALO COc1cccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2cccs2)c1 ZINC000102540777 560814294 /nfs/dbraw/zinc/81/42/94/560814294.db2.gz ZJBVKNYYQPEMDC-LFVOPCPISA-N 1 2 423.494 3.465 50 30 HGEALO O=C(C1=C(O)C(=O)N(CCCn2cc[nH+]c2)[C@@H]1c1ccccn1)c1ccc(Cl)cc1 ZINC000102726011 560821862 /nfs/dbraw/zinc/82/18/62/560821862.db2.gz VVYVECJEBJVPHD-LFVOPCPISA-N 1 2 422.872 3.444 50 30 HGEALO Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2ccccn2)cc1 ZINC000102804976 560826939 /nfs/dbraw/zinc/82/69/39/560826939.db2.gz JKPCHPGSKWRCLS-YDJIHCHBSA-N 1 2 402.454 3.099 50 30 HGEALO COc1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000104175648 560849160 /nfs/dbraw/zinc/84/91/60/560849160.db2.gz VNXBVZKXKABVLA-WOOAAIBNSA-N 1 2 423.494 3.465 50 30 HGEALO CC(C)[C@@](C)(C#N)NC(=O)CSc1nnc([C@H](C)[NH+](C)C)n1-c1ccc(F)cc1 ZINC000002664403 568799857 /nfs/dbraw/zinc/79/98/57/568799857.db2.gz AKDVXQPHUDMGMF-VBKZILBWSA-N 1 2 418.542 3.176 50 30 HGEALO Cc1c(C)n(C[C@@H]2CCCO2)c(NC(=O)C[N@H+]2CCC[C@H]2c2cccn2C)c1C#N ZINC000035354904 569033488 /nfs/dbraw/zinc/03/34/88/569033488.db2.gz OPVQKYSKTFCAFK-RXVVDRJESA-N 1 2 409.534 3.270 50 30 HGEALO Cc1c(C)n(C[C@@H]2CCCO2)c(NC(=O)C[N@@H+]2CCC[C@H]2c2cccn2C)c1C#N ZINC000035354904 569033489 /nfs/dbraw/zinc/03/34/89/569033489.db2.gz OPVQKYSKTFCAFK-RXVVDRJESA-N 1 2 409.534 3.270 50 30 HGEALO N#Cc1ccc(N2CC[NH+](Cc3nc(-c4cccc(C(F)(F)F)c4)no3)CC2)nc1 ZINC000014328983 569259489 /nfs/dbraw/zinc/25/94/89/569259489.db2.gz OQRDLRVWVRSADJ-UHFFFAOYSA-N 1 2 414.391 3.344 50 30 HGEALO COc1ccc(OC)c(/C=C2\Oc3c(c(C)cc(O)c3CN3CC[NH+](C)CC3)C2=O)c1 ZINC000020573739 524799955 /nfs/dbraw/zinc/79/99/55/524799955.db2.gz LPBSNZHXWQAZJX-BKUYFWCQSA-N 1 2 424.497 3.081 50 30 HGEALO CC(C)(C)c1ccc(OCC(=O)ONC(=[NH2+])c2cccnc2)c(Br)c1 ZINC000008575234 557795363 /nfs/dbraw/zinc/79/53/63/557795363.db2.gz KNRPQBVFMUVWAX-UHFFFAOYSA-N 1 2 406.280 3.384 50 30 HGEALO CC[NH+]=C(Nc1ccccc1)S[C@@H]1CC(=O)N(c2ccc(C(=O)OC)cc2)C1=O ZINC000004523819 558652474 /nfs/dbraw/zinc/65/24/74/558652474.db2.gz XNMLFCLAKMVGRY-QGZVFWFLSA-N 1 2 411.483 3.136 50 30 HGEALO C=CC[N@@H+]1CCc2c(c(C(=O)N(C)Cc3cscn3)nn2Cc2ccccc2)C1 ZINC000014749747 558701610 /nfs/dbraw/zinc/70/16/10/558701610.db2.gz YPSVXFPHRQQLBC-UHFFFAOYSA-N 1 2 407.543 3.204 50 30 HGEALO C=CC[N@H+]1CCc2c(c(C(=O)N(C)Cc3cscn3)nn2Cc2ccccc2)C1 ZINC000014749747 558701613 /nfs/dbraw/zinc/70/16/13/558701613.db2.gz YPSVXFPHRQQLBC-UHFFFAOYSA-N 1 2 407.543 3.204 50 30 HGEALO Cc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)o1 ZINC000019138307 558846484 /nfs/dbraw/zinc/84/64/84/558846484.db2.gz QSYUUXDXBKDATL-NRFANRHFSA-N 1 2 424.497 3.197 50 30 HGEALO Cc1cc(C(=O)CN2CC[NH+](Cc3ccc(C#N)cc3)CC2)c(C)n1C[C@@H]1CCCO1 ZINC000084079639 558944383 /nfs/dbraw/zinc/94/43/83/558944383.db2.gz JVFWAQMHDIIYKP-QHCPKHFHSA-N 1 2 420.557 3.156 50 30 HGEALO O=C(C1=C(O)C(=O)N(CCCn2cc[nH+]c2)[C@@H]1c1cccnc1)c1ccc(Cl)cc1 ZINC000102863431 560832472 /nfs/dbraw/zinc/83/24/72/560832472.db2.gz MFUSNNJCYYXSIS-LFVOPCPISA-N 1 2 422.872 3.444 50 30 HGEALO Cc1ccc(C)c(NC(=NC(=O)c2ccc(Cl)cc2)NCC[NH+]2CCOCC2)c1 ZINC000046134022 568429755 /nfs/dbraw/zinc/42/97/55/568429755.db2.gz GRUFZGDJDREKNE-UHFFFAOYSA-N 1 2 414.937 3.487 50 30 HGEALO Cc1cccc(NC(=NC(=O)c2ccc(Cl)cc2)NCC[NH+]2CCOCC2)c1 ZINC000046134143 568429853 /nfs/dbraw/zinc/42/98/53/568429853.db2.gz YKAMJQCDVKZIQZ-UHFFFAOYSA-N 1 2 400.910 3.179 50 30 HGEALO CC(=O)NCc1ccc(C(=O)N/C(NC[C@@H]2CCCO2)=[NH+]/c2ccc(C)c(C)c2)cc1 ZINC000015828128 569011789 /nfs/dbraw/zinc/01/17/89/569011789.db2.gz FMBQETSYLJWICJ-QFIPXVFZSA-N 1 2 422.529 3.126 50 30 HGEALO C[C@@H]1C[N@H+](Cc2ccc(C#N)cc2)CCN1S(=O)(=O)c1ccccc1C(F)(F)F ZINC000170596376 569241931 /nfs/dbraw/zinc/24/19/31/569241931.db2.gz HDOSYAIZTQHEGO-OAHLLOKOSA-N 1 2 423.460 3.472 50 30 HGEALO C[C@@H]1C[N@@H+](Cc2ccc(C#N)cc2)CCN1S(=O)(=O)c1ccccc1C(F)(F)F ZINC000170596376 569241932 /nfs/dbraw/zinc/24/19/32/569241932.db2.gz HDOSYAIZTQHEGO-OAHLLOKOSA-N 1 2 423.460 3.472 50 30 HGEALO C[C@@H]1C[N@H+](Cc2ccc(C#N)cc2)CCN1C(=O)c1ccccc1OC[C@@H]1CCCO1 ZINC000170596487 569241996 /nfs/dbraw/zinc/24/19/96/569241996.db2.gz QHLRBVOSMWBPDF-KNQAVFIVSA-N 1 2 419.525 3.463 50 30 HGEALO C[C@@H]1C[N@@H+](Cc2ccc(C#N)cc2)CCN1C(=O)c1ccccc1OC[C@@H]1CCCO1 ZINC000170596487 569241998 /nfs/dbraw/zinc/24/19/98/569241998.db2.gz QHLRBVOSMWBPDF-KNQAVFIVSA-N 1 2 419.525 3.463 50 30 HGEALO C#CC[N@@H+](Cc1cnc(S(C)(=O)=O)n1Cc1ccccc1F)C1CCCCC1 ZINC000020907173 518262746 /nfs/dbraw/zinc/26/27/46/518262746.db2.gz XKYYXXQVSOVQSN-UHFFFAOYSA-N 1 2 403.523 3.242 50 30 HGEALO C#CC[N@H+](Cc1cnc(S(C)(=O)=O)n1Cc1ccccc1F)C1CCCCC1 ZINC000020907173 518262751 /nfs/dbraw/zinc/26/27/51/518262751.db2.gz XKYYXXQVSOVQSN-UHFFFAOYSA-N 1 2 403.523 3.242 50 30 HGEALO CCOc1ccc(N2C(=O)C[C@@H](SC(Nc3cccc(F)c3)=[NH+]C)C2=O)cc1 ZINC000100563747 521037237 /nfs/dbraw/zinc/03/72/37/521037237.db2.gz JTWMCFQHSGFQSA-QGZVFWFLSA-N 1 2 401.463 3.497 50 30 HGEALO COc1ccc(/C=C2\Oc3c(c(C)cc(O)c3CN3CC[NH+](C)CC3)C2=O)cc1OC ZINC000020573473 523419038 /nfs/dbraw/zinc/41/90/38/523419038.db2.gz HQSVJEUDXNOCNK-BKUYFWCQSA-N 1 2 424.497 3.081 50 30 HGEALO COC(=O)[C@@H](C#N)c1nc2ccccc2nc1N[C@@H](c1[nH+]ccn1C)c1ccccc1 ZINC000022261291 523478892 /nfs/dbraw/zinc/47/88/92/523478892.db2.gz IAHZRIUFYQHIOW-QFBILLFUSA-N 1 2 412.453 3.345 50 30 HGEALO COc1ccc(C[N@H+](C)[C@H](C)C(=O)N(C)C2(C#N)CCCCC2)c(OC)c1OC ZINC000026472814 524009425 /nfs/dbraw/zinc/00/94/25/524009425.db2.gz YNCUUUNRESRMPN-MRXNPFEDSA-N 1 2 403.523 3.218 50 30 HGEALO COc1ccc(C[N@@H+](C)[C@H](C)C(=O)N(C)C2(C#N)CCCCC2)c(OC)c1OC ZINC000026472814 524009427 /nfs/dbraw/zinc/00/94/27/524009427.db2.gz YNCUUUNRESRMPN-MRXNPFEDSA-N 1 2 403.523 3.218 50 30 HGEALO Cc1c(C)c2cc(Cl)c(O[C@@H](C)C(=O)NCC[NH+]3CCOCC3)cc2oc1=O ZINC000020548073 525676561 /nfs/dbraw/zinc/67/65/61/525676561.db2.gz QULBQSFLJCLLBK-AWEZNQCLSA-N 1 2 408.882 3.119 50 30 HGEALO N#C[C@@H](c1ccccc1)N1CC[NH+](CC(=O)NCCCSc2ccccc2)CC1 ZINC000072308154 558768825 /nfs/dbraw/zinc/76/88/25/558768825.db2.gz PGWXRMONMJDTAE-QFIPXVFZSA-N 1 2 408.571 3.167 50 30 HGEALO Cc1ccccc1OCc1ccc(-c2nc(C#N)c(NCC[NH+]3CCOCC3)o2)o1 ZINC000023118467 559013408 /nfs/dbraw/zinc/01/34/08/559013408.db2.gz ZMXSTKPUHGSJRM-UHFFFAOYSA-N 1 2 408.458 3.438 50 30 HGEALO COc1cccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2ccco2)c1 ZINC000085945370 559057939 /nfs/dbraw/zinc/05/79/39/559057939.db2.gz AOLOOZXZYGHWGT-LJQANCHMSA-N 1 2 407.426 3.153 50 30 HGEALO CC(=CC(=O)Nc1ccc([N+](=O)[O-])cc1)[NH2+]Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000101156534 559143602 /nfs/dbraw/zinc/14/36/02/559143602.db2.gz UIENFXXWEZOEPP-ZDLGFXPLSA-N 1 2 402.323 3.228 50 30 HGEALO Cc1cc(C)cc(NC(=NC(=O)c2ccc(C)c(C)c2)NCC[NH+]2CCOCC2)c1 ZINC000046134539 568429831 /nfs/dbraw/zinc/42/98/31/568429831.db2.gz MLOZMKSFGSMXAO-UHFFFAOYSA-N 1 2 408.546 3.450 50 30 HGEALO CCc1cccc(NC(=NC(=O)c2ccc(Cl)cc2)NCC[NH+]2CCOCC2)c1 ZINC000046134281 568429862 /nfs/dbraw/zinc/42/98/62/568429862.db2.gz HAGWWRDGOBDVRS-UHFFFAOYSA-N 1 2 414.937 3.433 50 30 HGEALO COc1ccc(Cl)c(S(=O)(=O)N2CC[N@H+](Cc3ccc(C#N)cc3)C[C@@H]2C)c1 ZINC000170596375 569241858 /nfs/dbraw/zinc/24/18/58/569241858.db2.gz KLMQRPJMJFZMCM-HNNXBMFYSA-N 1 2 419.934 3.115 50 30 HGEALO COc1ccc(Cl)c(S(=O)(=O)N2CC[N@@H+](Cc3ccc(C#N)cc3)C[C@@H]2C)c1 ZINC000170596375 569241859 /nfs/dbraw/zinc/24/18/59/569241859.db2.gz KLMQRPJMJFZMCM-HNNXBMFYSA-N 1 2 419.934 3.115 50 30 HGEALO CCOc1cc([N+](=O)[O-])cc(C=Nc2sc3c(c2C(=O)OC)CC[N@@H+](C)C3)c1O ZINC000252680053 569319881 /nfs/dbraw/zinc/31/98/81/569319881.db2.gz VBVIIJNKNVJMMR-UHFFFAOYSA-N 1 2 419.459 3.286 50 30 HGEALO CCOc1cc([N+](=O)[O-])cc(C=Nc2sc3c(c2C(=O)OC)CC[N@H+](C)C3)c1O ZINC000252680053 569319883 /nfs/dbraw/zinc/31/98/83/569319883.db2.gz VBVIIJNKNVJMMR-UHFFFAOYSA-N 1 2 419.459 3.286 50 30 HGEALO COc1ccc(C(=O)/C=C\c2cn(C[C@H](O)C[NH+]3CCOCC3)c3ccccc23)cc1 ZINC000033694177 523547836 /nfs/dbraw/zinc/54/78/36/523547836.db2.gz JMKCRYLIQIJGLY-ZRKSWWEUSA-N 1 2 420.509 3.239 50 30 HGEALO COC(=O)[C@H](C#N)c1nc2ccccc2nc1N[C@H](c1[nH+]ccn1C)c1ccccc1 ZINC000022261287 523847353 /nfs/dbraw/zinc/84/73/53/523847353.db2.gz IAHZRIUFYQHIOW-APWZRJJASA-N 1 2 412.453 3.345 50 30 HGEALO O=C(c1cccs1)C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@H]1c1cccs1 ZINC000004756079 557594133 /nfs/dbraw/zinc/59/41/33/557594133.db2.gz HFPMPMJTRIIVEY-KRWDZBQOSA-N 1 2 418.540 3.110 50 30 HGEALO CCOC(=O)[C@H]1CCC[N@H+](CN2c3ccccc3C(=NNc3ccccc3F)C2=O)C1 ZINC000019932333 558310695 /nfs/dbraw/zinc/31/06/95/558310695.db2.gz FEYBHDULQGPXKO-RBYZGFTMSA-N 1 2 424.476 3.221 50 30 HGEALO CCOC(=O)[C@H]1CCC[N@@H+](CN2c3ccccc3C(=NNc3ccccc3F)C2=O)C1 ZINC000019932333 558310698 /nfs/dbraw/zinc/31/06/98/558310698.db2.gz FEYBHDULQGPXKO-RBYZGFTMSA-N 1 2 424.476 3.221 50 30 HGEALO Cc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@H]2c2ccccc2)cc1 ZINC000017138004 558823569 /nfs/dbraw/zinc/82/35/69/558823569.db2.gz ZXRRXGZYKPEPQZ-QFIPXVFZSA-N 1 2 420.509 3.296 50 30 HGEALO Cc1cc(C)nc(N=C(NCCc2c[nH]c[nH+]2)NC(=O)Nc2ccc(Cl)cc2)n1 ZINC000004818567 559118216 /nfs/dbraw/zinc/11/82/16/559118216.db2.gz PSFNYXJQBMZYCJ-UHFFFAOYSA-N 1 2 412.885 3.302 50 30 HGEALO Cc1cc(C)nc(NC(=NC(=O)Nc2ccc(Cl)cc2)NCCc2c[nH]c[nH+]2)n1 ZINC000004818567 559118217 /nfs/dbraw/zinc/11/82/17/559118217.db2.gz PSFNYXJQBMZYCJ-UHFFFAOYSA-N 1 2 412.885 3.302 50 30 HGEALO Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2ccccn2)cc1 ZINC000102804975 560826993 /nfs/dbraw/zinc/82/69/93/560826993.db2.gz JKPCHPGSKWRCLS-NHFXJNLRSA-N 1 2 402.454 3.099 50 30 HGEALO COc1c2c(cc3c1[C@@H](C#CCNc1cc([N+](=O)[O-])ccc1C)[N@H+](C)CC3)OCO2 ZINC000020113340 568589081 /nfs/dbraw/zinc/58/90/81/568589081.db2.gz AMKUVCVCDVYVOC-GOSISDBHSA-N 1 2 409.442 3.285 50 30 biogenic HGEALO COc1c2c(cc3c1[C@@H](C#CCNc1cc([N+](=O)[O-])ccc1C)[N@@H+](C)CC3)OCO2 ZINC000020113340 568589084 /nfs/dbraw/zinc/58/90/84/568589084.db2.gz AMKUVCVCDVYVOC-GOSISDBHSA-N 1 2 409.442 3.285 50 30 biogenic HGEALO COc1c2c(cc3c1[C@H](C#CCOc1ccc4ccc(=O)oc4c1)[N@H+](C)CC3)OCO2 ZINC000020112946 568589216 /nfs/dbraw/zinc/58/92/16/568589216.db2.gz HARQAATWAXWOOX-SFHVURJKSA-N 1 2 419.433 3.142 50 30 biogenic HGEALO COc1c2c(cc3c1[C@H](C#CCOc1ccc4ccc(=O)oc4c1)[N@@H+](C)CC3)OCO2 ZINC000020112946 568589217 /nfs/dbraw/zinc/58/92/17/568589217.db2.gz HARQAATWAXWOOX-SFHVURJKSA-N 1 2 419.433 3.142 50 30 biogenic HGEALO C[NH+](C)CCN1C(=O)C(O)=C(C(=O)c2cc(Cl)ccc2O)[C@H]1c1ccccc1F ZINC000020309156 568598128 /nfs/dbraw/zinc/59/81/28/568598128.db2.gz DURKYYMSUNESTG-GOSISDBHSA-N 1 2 418.852 3.325 50 30 HGEALO COCCN=C1Nc2ccccc2C[NH2+][C@]12CCN(C(=O)c1c[nH]c3ccccc31)C2 ZINC000097078016 568767530 /nfs/dbraw/zinc/76/75/30/568767530.db2.gz YRRWOOKUXVECIK-DEOSSOPVSA-N 1 2 417.513 3.013 50 30 HGEALO CC(C)[C@](C)(C#N)NC(=O)CSc1nnc([C@H](C)[NH+](C)C)n1-c1ccc(F)cc1 ZINC000002664404 568799885 /nfs/dbraw/zinc/79/98/85/568799885.db2.gz AKDVXQPHUDMGMF-XOBRGWDASA-N 1 2 418.542 3.176 50 30 HGEALO CC(C)(O)C#Cc1ccc(CN2CC[N@H+](Cc3ccccc3F)[C@@H](CCO)C2)s1 ZINC000107100582 568991139 /nfs/dbraw/zinc/99/11/39/568991139.db2.gz KAQWVXVWQTYQST-IBGZPJMESA-N 1 2 416.562 3.078 50 30 HGEALO CC(C)(O)C#Cc1ccc(CN2CC[N@@H+](Cc3ccccc3F)[C@@H](CCO)C2)s1 ZINC000107100582 568991141 /nfs/dbraw/zinc/99/11/41/568991141.db2.gz KAQWVXVWQTYQST-IBGZPJMESA-N 1 2 416.562 3.078 50 30 HGEALO COc1cc(/C=N/N2CC[NH+](Cc3ccccc3Cl)CC2)ccc1OC(C)=O ZINC000019835473 569430899 /nfs/dbraw/zinc/43/08/99/569430899.db2.gz MWLLHDXCLRCYOA-OEAKJJBVSA-N 1 2 401.894 3.426 50 30 HGEALO CCOC(=O)Nc1ccc(NC(=O)N2CC[NH+](Cc3ccc(C#N)cc3)CC2)cc1 ZINC000040120662 571176652 /nfs/dbraw/zinc/17/66/52/571176652.db2.gz KGFPBYMYNDZDNW-UHFFFAOYSA-N 1 2 407.474 3.476 50 30 HGEALO COc1cc2c(cc1OC)C(=CC(=O)c1ccc(-n3cc[nH+]c3)c([N+](=O)[O-])c1)NCC2 ZINC000009014628 523020845 /nfs/dbraw/zinc/02/08/45/523020845.db2.gz IKBQXHGASUOHAO-ATVHPVEESA-N 1 2 420.425 3.167 50 30 HGEALO COc1ccc(/C(C)=N/OCc2nc3c4c5c(sc4ncn3n2)C[N@H+](C)CC5)cc1 ZINC000020548973 523363984 /nfs/dbraw/zinc/36/39/84/523363984.db2.gz AKPWCZHOMPTCTI-DHRITJCHSA-N 1 2 422.514 3.276 50 30 HGEALO COc1ccc(/C(C)=N/OCc2nc3c4c5c(sc4ncn3n2)C[N@@H+](C)CC5)cc1 ZINC000020548973 523363992 /nfs/dbraw/zinc/36/39/92/523363992.db2.gz AKPWCZHOMPTCTI-DHRITJCHSA-N 1 2 422.514 3.276 50 30 HGEALO COCCN=C1Nc2ccccc2C[NH2+][C@]12CCN(C(=O)c1ccc3cc[nH]c3c1)C2 ZINC000097096196 558992036 /nfs/dbraw/zinc/99/20/36/558992036.db2.gz CKMWAMAPPSVIBF-DEOSSOPVSA-N 1 2 417.513 3.013 50 30 HGEALO COCC[NH+]=C1Nc2ccccc2N[C@]12CCCN(C(=O)c1ccc(C#N)cc1)C2 ZINC000097112929 558994987 /nfs/dbraw/zinc/99/49/87/558994987.db2.gz UFEBGISOZUVROR-QHCPKHFHSA-N 1 2 403.486 3.116 50 30 HGEALO CC(=O)C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@H]1c1ccc(Cl)cc1Cl ZINC000101152712 560787072 /nfs/dbraw/zinc/78/70/72/560787072.db2.gz NTJMLOVAUAWNQE-WBILKINKSA-N 1 2 413.301 3.000 50 30 HGEALO Cc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)o1 ZINC000102862066 560832099 /nfs/dbraw/zinc/83/20/99/560832099.db2.gz NSOYCWPEFLZXRZ-MRJHHRETSA-N 1 2 424.497 3.040 50 30 HGEALO O=C(N=C(NCC[NH+]1CCOCC1)Nc1ccccc1)c1ccc(C(F)(F)F)cc1 ZINC000046133432 568429555 /nfs/dbraw/zinc/42/95/55/568429555.db2.gz FRTGDTPGOWGKIF-UHFFFAOYSA-N 1 2 420.435 3.236 50 30 HGEALO C=CCN1CCN(C(=O)c2c(C)oc3c2C[N@H+](Cc2ccc(OC)cc2)CC3)CC1 ZINC000065289725 569218072 /nfs/dbraw/zinc/21/80/72/569218072.db2.gz NJOPDRHQRDQCNG-UHFFFAOYSA-N 1 2 409.530 3.099 50 30 HGEALO C=CCN1CCN(C(=O)c2c(C)oc3c2C[N@@H+](Cc2ccc(OC)cc2)CC3)CC1 ZINC000065289725 569218074 /nfs/dbraw/zinc/21/80/74/569218074.db2.gz NJOPDRHQRDQCNG-UHFFFAOYSA-N 1 2 409.530 3.099 50 30 HGEALO C[C@H]1C[N@H+](Cc2ccc(C#N)cc2)CCN1C(=O)c1ccccc1OC[C@@H]1CCCO1 ZINC000170596488 569241949 /nfs/dbraw/zinc/24/19/49/569241949.db2.gz QHLRBVOSMWBPDF-UGKGYDQZSA-N 1 2 419.525 3.463 50 30 HGEALO C[C@H]1C[N@@H+](Cc2ccc(C#N)cc2)CCN1C(=O)c1ccccc1OC[C@@H]1CCCO1 ZINC000170596488 569241950 /nfs/dbraw/zinc/24/19/50/569241950.db2.gz QHLRBVOSMWBPDF-UGKGYDQZSA-N 1 2 419.525 3.463 50 30 HGEALO N#Cc1nc(C2CC2)oc1N1CC[NH+](C[C@@H](O)c2ccc(OC(F)(F)F)cc2)CC1 ZINC000040154042 571201315 /nfs/dbraw/zinc/20/13/15/571201315.db2.gz ROCFKQVRAYMJPW-QGZVFWFLSA-N 1 2 422.407 3.178 50 30 HGEALO CCC(=O)N1CC[NH+](C[C@@H](OCc2ccc(C#N)cc2)c2cccc(OC)c2)CC1 ZINC000022630191 571315268 /nfs/dbraw/zinc/31/52/68/571315268.db2.gz AVKBFCMGLPZZBP-HSZRJFAPSA-N 1 2 407.514 3.379 50 30 HGEALO C=C(C)CSc1ccc(S(=O)(=O)N2CC[NH+](Cc3ccccc3)CC2)cn1 ZINC000025062823 518625854 /nfs/dbraw/zinc/62/58/54/518625854.db2.gz LLKOSAODAKRRCO-UHFFFAOYSA-N 1 2 403.573 3.256 50 30 HGEALO C=CCC1(CC=C)CCCN1C(=O)C[C@H]1C(=O)NCC[N@H+]1C/C=C/c1ccccc1 ZINC000055166823 518690514 /nfs/dbraw/zinc/69/05/14/518690514.db2.gz AIWJUKPLGMWNQS-UBQCRTFRSA-N 1 2 407.558 3.404 50 30 HGEALO C=CCC1(CC=C)CCCN1C(=O)C[C@H]1C(=O)NCC[N@@H+]1C/C=C/c1ccccc1 ZINC000055166823 518690528 /nfs/dbraw/zinc/69/05/28/518690528.db2.gz AIWJUKPLGMWNQS-UBQCRTFRSA-N 1 2 407.558 3.404 50 30 HGEALO COc1ccc(C(=O)/C=C\c2cn(C[C@@H](O)C[NH+]3CCOCC3)c3ccccc23)cc1 ZINC000033694178 523546865 /nfs/dbraw/zinc/54/68/65/523546865.db2.gz JMKCRYLIQIJGLY-OMCJBDSBSA-N 1 2 420.509 3.239 50 30 HGEALO COc1ccc(C(=O)N/C(=[NH+]/c2cc(C)ccc2C)N2CCN(CCC#N)CC2)cc1 ZINC000033251308 523617543 /nfs/dbraw/zinc/61/75/43/523617543.db2.gz QDUOLZSOBCSNMQ-UHFFFAOYSA-N 1 2 419.529 3.261 50 30 HGEALO C[NH+](C)CCN1C(=O)C(O)=C(C(=O)c2cc(Cl)ccc2O)[C@@H]1c1ccc(F)cc1 ZINC000020309193 558354690 /nfs/dbraw/zinc/35/46/90/558354690.db2.gz WWSHAYZVGFXWCD-SFHVURJKSA-N 1 2 418.852 3.325 50 30 HGEALO N#C[C@H](c1ccccc1)N1CC[NH+](CC(=O)NCCCSc2ccccc2)CC1 ZINC000072308153 558768776 /nfs/dbraw/zinc/76/87/76/558768776.db2.gz PGWXRMONMJDTAE-JOCHJYFZSA-N 1 2 408.571 3.167 50 30 HGEALO Cc1ccc(NC(=NC(=O)c2ccc(C)c(C)c2)NCC[NH+]2CCOCC2)cc1C ZINC000046133793 568429787 /nfs/dbraw/zinc/42/97/87/568429787.db2.gz FSMNCAMOYLJWBN-UHFFFAOYSA-N 1 2 408.546 3.450 50 30 HGEALO COc1c2c(cc3c1[C@H](C#CCNc1cc([N+](=O)[O-])ccc1C)[N@H+](C)CC3)OCO2 ZINC000020113339 568589204 /nfs/dbraw/zinc/58/92/04/568589204.db2.gz AMKUVCVCDVYVOC-SFHVURJKSA-N 1 2 409.442 3.285 50 30 biogenic HGEALO COc1c2c(cc3c1[C@H](C#CCNc1cc([N+](=O)[O-])ccc1C)[N@@H+](C)CC3)OCO2 ZINC000020113339 568589206 /nfs/dbraw/zinc/58/92/06/568589206.db2.gz AMKUVCVCDVYVOC-SFHVURJKSA-N 1 2 409.442 3.285 50 30 biogenic HGEALO C[NH+](C)CCN1C(=O)C(O)=C(C(=O)c2ccccc2O)[C@H]1c1ccc(Cl)cc1 ZINC000020310634 568598557 /nfs/dbraw/zinc/59/85/57/568598557.db2.gz AQDNWIMOUAAQFE-GOSISDBHSA-N 1 2 400.862 3.186 50 30 HGEALO COc1ccc(CCNc2c(C#N)c3c(c4nncn42)C[N@@H+](C(C)C)CC3)cc1OC ZINC000020713907 568640333 /nfs/dbraw/zinc/64/03/33/568640333.db2.gz OQIYGQPBPJKHNN-UHFFFAOYSA-N 1 2 420.517 3.039 50 30 HGEALO COc1ccc(CCNc2c(C#N)c3c(c4nncn42)C[N@H+](C(C)C)CC3)cc1OC ZINC000020713907 568640334 /nfs/dbraw/zinc/64/03/34/568640334.db2.gz OQIYGQPBPJKHNN-UHFFFAOYSA-N 1 2 420.517 3.039 50 30 HGEALO Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)Nc1nc(C[N@H+]2CCC[C@@H](C)C2)cs1 ZINC000012786985 568960402 /nfs/dbraw/zinc/96/04/02/568960402.db2.gz NPELUTYHFJMHII-CYBMUJFWSA-N 1 2 413.547 3.123 50 30 HGEALO Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)Nc1nc(C[N@@H+]2CCC[C@@H](C)C2)cs1 ZINC000012786985 568960403 /nfs/dbraw/zinc/96/04/03/568960403.db2.gz NPELUTYHFJMHII-CYBMUJFWSA-N 1 2 413.547 3.123 50 30 HGEALO C[N@H+](CCC(=O)Nc1sc2c(c1C#N)CCCC2)Cc1nc2ccccc2c(=O)[nH]1 ZINC000016555769 569058692 /nfs/dbraw/zinc/05/86/92/569058692.db2.gz KFMHHFBKGDFHKU-UHFFFAOYSA-N 1 2 421.526 3.196 50 30 HGEALO C[N@@H+](CCC(=O)Nc1sc2c(c1C#N)CCCC2)Cc1nc2ccccc2c(=O)[nH]1 ZINC000016555769 569058693 /nfs/dbraw/zinc/05/86/93/569058693.db2.gz KFMHHFBKGDFHKU-UHFFFAOYSA-N 1 2 421.526 3.196 50 30 HGEALO CC(C)Cc1nc(N2CC[NH+](CC(=O)N3CCC(C)CC3)CC2)c(C#N)c2c1CCC2 ZINC000006760253 132315105 /nfs/dbraw/zinc/31/51/05/132315105.db2.gz MQGYXSDHHPWMHW-UHFFFAOYSA-N 1 2 423.605 3.021 50 30 HGEALO CCN1C[C@H](C[N@H+](C)CC(=O)Nc2sc3c(c2C#N)CCC3)Oc2ccccc21 ZINC000009468376 132340129 /nfs/dbraw/zinc/34/01/29/132340129.db2.gz VOVNDGULVDAJLG-HNNXBMFYSA-N 1 2 410.543 3.266 50 30 HGEALO CCN1C[C@H](C[N@@H+](C)CC(=O)Nc2sc3c(c2C#N)CCC3)Oc2ccccc21 ZINC000009468376 132340131 /nfs/dbraw/zinc/34/01/31/132340131.db2.gz VOVNDGULVDAJLG-HNNXBMFYSA-N 1 2 410.543 3.266 50 30 HGEALO CC(C)NC(=O)COc1coc(C[NH+]2CCN(c3cccc(Cl)c3)CC2)cc1=O ZINC000056949922 519386978 /nfs/dbraw/zinc/38/69/78/519386978.db2.gz PVKSMBVZRATCLN-UHFFFAOYSA-N 1 2 419.909 3.359 50 30 HGEALO COc1ccc(/C=C2/Oc3c(c(C)cc(O)c3CN3CC[NH+](C)CC3)C2=O)cc1OC ZINC000037857488 523412299 /nfs/dbraw/zinc/41/22/99/523412299.db2.gz HQSVJEUDXNOCNK-FYJGNVAPSA-N 1 2 424.497 3.081 50 30 HGEALO COc1cccc(/C=C2/Oc3c(c(C)cc(O)c3CN3CC[NH+](C)CC3)C2=O)c1OC ZINC000037858141 525766146 /nfs/dbraw/zinc/76/61/46/525766146.db2.gz WJWNIXXFVRYMRJ-DEDYPNTBSA-N 1 2 424.497 3.081 50 30 HGEALO O=C(c1cccs1)C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@@H]1c1cccs1 ZINC000004756078 557594209 /nfs/dbraw/zinc/59/42/09/557594209.db2.gz HFPMPMJTRIIVEY-QGZVFWFLSA-N 1 2 418.540 3.110 50 30 HGEALO O=C(c1cccs1)C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@H]1c1ccccc1 ZINC000005043446 557628861 /nfs/dbraw/zinc/62/88/61/557628861.db2.gz ULLLSSZDFAHZGS-IBGZPJMESA-N 1 2 412.511 3.049 50 30 HGEALO N#Cc1ccc(C[NH+]2CCN(CC(=O)Nc3ccccc3C(=O)NC3CC3)CC2)cc1 ZINC000022815900 558514630 /nfs/dbraw/zinc/51/46/30/558514630.db2.gz SMNJSYADKHEIJA-UHFFFAOYSA-N 1 2 417.513 3.431 50 30 HGEALO [NH2+]=C(NOC(=O)COc1ccc2ccccc2c1Br)c1cccnc1 ZINC000013518832 558536303 /nfs/dbraw/zinc/53/63/03/558536303.db2.gz SICFRWSBBLSXKV-UHFFFAOYSA-N 1 2 400.232 3.240 50 30 HGEALO Cc1cc(C(=O)CN2CC[NH+](Cc3ccc(C#N)cc3)CC2)c(C)n1C[C@H]1CCCO1 ZINC000084079640 558944309 /nfs/dbraw/zinc/94/43/09/558944309.db2.gz JVFWAQMHDIIYKP-HSZRJFAPSA-N 1 2 420.557 3.156 50 30 HGEALO CC[NH+](CC)c1ccc(N2/C(=N/C(=O)CC(C)C)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1 ZINC000005373589 560574506 /nfs/dbraw/zinc/57/45/06/560574506.db2.gz PMRRWQZGQQSGOI-HTSCIXTASA-N 1 2 423.604 3.180 50 30 HGEALO COc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000104215926 560849453 /nfs/dbraw/zinc/84/94/53/560849453.db2.gz WPTDPWMPDXYIND-MRJHHRETSA-N 1 2 417.465 3.404 50 30 HGEALO COc1ccc([C@H]2C(C(=O)c3ccccc3)C(=O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000104215926 560849454 /nfs/dbraw/zinc/84/94/54/560849454.db2.gz WPTDPWMPDXYIND-MRJHHRETSA-N 1 2 417.465 3.404 50 30 HGEALO C(#CCN1CC[NH+](CC#CCOCc2ccccc2)CC1)COCc1ccccc1 ZINC000019367103 560872863 /nfs/dbraw/zinc/87/28/63/560872863.db2.gz GIDFECMLXNMILF-UHFFFAOYSA-N 1 2 402.538 3.044 50 30 HGEALO CCc1ccc(C(=O)N=C(NCC[NH+]2CCOCC2)Nc2cccc(CC)c2)cc1 ZINC000046134315 568429944 /nfs/dbraw/zinc/42/99/44/568429944.db2.gz CEVDQYHDCIAISA-UHFFFAOYSA-N 1 2 408.546 3.342 50 30 HGEALO COCC[NH+](CCOC)Cc1c2c(ccc1O)C(=O)/C(=C/c1ccc(OC)cc1)O2 ZINC000020503956 568619708 /nfs/dbraw/zinc/61/97/08/568619708.db2.gz UCXCNNANUKURQG-STZFKDTASA-N 1 2 413.470 3.112 50 30 HGEALO N#Cc1ccc(C[NH+]2CCN(C(=O)NCc3ccccc3OC(F)F)CC2)cc1 ZINC000022435852 568767941 /nfs/dbraw/zinc/76/79/41/568767941.db2.gz VFDWWJJASGMKRK-UHFFFAOYSA-N 1 2 400.429 3.187 50 30 HGEALO C=CCNC(=O)C[NH+]1CCN(c2nc(C)nc3sc(-c4ccccc4)cc32)CC1 ZINC000012789364 568996514 /nfs/dbraw/zinc/99/65/14/568996514.db2.gz GCGAYJNXVLKOHQ-UHFFFAOYSA-N 1 2 407.543 3.091 50 30 HGEALO C=C(C)COc1cc(C)cc2oc(=O)c(CC(=O)NCCCn3cc[nH+]c3)c(C)c12 ZINC000006665060 569086051 /nfs/dbraw/zinc/08/60/51/569086051.db2.gz DXEJQYWOBHXDHS-UHFFFAOYSA-N 1 2 409.486 3.310 50 30 HGEALO Cc1c(C)c2cc(Cl)c(O[C@H](C)C(=O)NCC[NH+]3CCOCC3)cc2oc1=O ZINC000020548071 525676029 /nfs/dbraw/zinc/67/60/29/525676029.db2.gz QULBQSFLJCLLBK-CQSZACIVSA-N 1 2 408.882 3.119 50 30 HGEALO Cn1cc(/C=C2\Oc3c(ccc(O)c3CN3CC[NH+](C)CC3)C2=O)c2ccccc21 ZINC000028182431 527145428 /nfs/dbraw/zinc/14/54/28/527145428.db2.gz LYUCJLQDQUXVMJ-XKZIYDEJSA-N 1 2 403.482 3.248 50 30 HGEALO O=C(C[NH+]1CCC(NC(=O)c2ccccc2)CC1)Nc1nnc(-c2ccccc2)o1 ZINC000026911174 527523868 /nfs/dbraw/zinc/52/38/68/527523868.db2.gz OLJIHGKVANHJCD-UHFFFAOYSA-N 1 2 405.458 3.219 50 30 HGEALO COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1cc(C[NH+]2CCOCC2)c(C)s1 ZINC000019931985 558310485 /nfs/dbraw/zinc/31/04/85/558310485.db2.gz ZMAZWQSSUYXVAW-OAQYLSRUSA-N 1 2 416.543 3.030 50 30 HGEALO CC(=O)C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@H]1c1ccc(Cl)cc1Cl ZINC000004973852 559221405 /nfs/dbraw/zinc/22/14/05/559221405.db2.gz FGRKODYQSHCAPA-KRWDZBQOSA-N 1 2 413.301 3.000 50 30 HGEALO Cc1ccc(C(=O)N=C(NCC[NH+]2CCOCC2)Nc2cccc(C)c2C)cc1C ZINC000046134611 568429974 /nfs/dbraw/zinc/42/99/74/568429974.db2.gz VMEJWOSOXQLXBF-UHFFFAOYSA-N 1 2 408.546 3.450 50 30 HGEALO CC(C)c1cccc(NC(=NC(=O)c2ccc(F)cc2)NCC[NH+]2CCOCC2)c1 ZINC000046140729 568430199 /nfs/dbraw/zinc/43/01/99/568430199.db2.gz CNBQBSNNMYZCKP-UHFFFAOYSA-N 1 2 412.509 3.479 50 30 HGEALO NC(=[NH+]OCC(=O)Nc1ccc(F)c(Cl)c1)c1ccnc(N2CCCCC2)c1 ZINC000048373877 568442195 /nfs/dbraw/zinc/44/21/95/568442195.db2.gz MFQDHVAXMKHQCF-UHFFFAOYSA-N 1 2 405.861 3.140 50 30 HGEALO N#Cc1ccc(C[NH+]2CCN(C(=O)c3cc(Br)ccc3F)CC2)cc1 ZINC000025314142 568763572 /nfs/dbraw/zinc/76/35/72/568763572.db2.gz HOQCPWWLSYMMTC-UHFFFAOYSA-N 1 2 402.267 3.418 50 30 HGEALO C[C@H]1C[N@H+](Cc2ccc(C#N)cc2)CCN1C(=O)Cc1csc(-c2cccnc2)n1 ZINC000225610547 568775853 /nfs/dbraw/zinc/77/58/53/568775853.db2.gz GKVMQVFPCGIAIV-KRWDZBQOSA-N 1 2 417.538 3.352 50 30 HGEALO C[C@H]1C[N@@H+](Cc2ccc(C#N)cc2)CCN1C(=O)Cc1csc(-c2cccnc2)n1 ZINC000225610547 568775855 /nfs/dbraw/zinc/77/58/55/568775855.db2.gz GKVMQVFPCGIAIV-KRWDZBQOSA-N 1 2 417.538 3.352 50 30 HGEALO C=CCOC(=O)c1sc(NC(=O)C[N@H+](C)Cc2ccco2)c(C(=O)OCC)c1C ZINC000008197469 568982312 /nfs/dbraw/zinc/98/23/12/568982312.db2.gz YXUYZWXYXOGBAZ-UHFFFAOYSA-N 1 2 420.487 3.240 50 30 HGEALO C=CCOC(=O)c1sc(NC(=O)C[N@@H+](C)Cc2ccco2)c(C(=O)OCC)c1C ZINC000008197469 568982315 /nfs/dbraw/zinc/98/23/15/568982315.db2.gz YXUYZWXYXOGBAZ-UHFFFAOYSA-N 1 2 420.487 3.240 50 30 HGEALO COc1ccc(C[N@H+](C)CC(=O)Nc2cc(Cl)ccc2C#N)c(OC)c1OC ZINC000012795899 569403550 /nfs/dbraw/zinc/40/35/50/569403550.db2.gz MSZUKBVLRUBVCZ-UHFFFAOYSA-N 1 2 403.866 3.308 50 30 HGEALO COc1ccc(C[N@@H+](C)CC(=O)Nc2cc(Cl)ccc2C#N)c(OC)c1OC ZINC000012795899 569403551 /nfs/dbraw/zinc/40/35/51/569403551.db2.gz MSZUKBVLRUBVCZ-UHFFFAOYSA-N 1 2 403.866 3.308 50 30 HGEALO CCOC(=O)[C@@H]1CCC[N@H+](Cc2c3c(c(C)cc2O)C(=O)/C(=C/c2cccnc2)O3)C1 ZINC000041586343 521113616 /nfs/dbraw/zinc/11/36/16/521113616.db2.gz GWFBZZXKEFNGSF-LELXDKESSA-N 1 2 422.481 3.487 50 30 HGEALO CCOC(=O)[C@@H]1CCC[N@@H+](Cc2c3c(c(C)cc2O)C(=O)/C(=C/c2cccnc2)O3)C1 ZINC000041586343 521113624 /nfs/dbraw/zinc/11/36/24/521113624.db2.gz GWFBZZXKEFNGSF-LELXDKESSA-N 1 2 422.481 3.487 50 30 HGEALO N#Cc1cc([N+](=O)[O-])cnc1N1CC[NH+](Cc2ccc(OC(F)(F)F)cc2)CC1 ZINC000032829874 526577459 /nfs/dbraw/zinc/57/74/59/526577459.db2.gz FQQIJYWLCPCGRA-UHFFFAOYSA-N 1 2 407.352 3.082 50 30 HGEALO Cn1ncc2c1nc[nH+]c2SCC(=O)[C@@H](C#N)c1nc(-c2ccccc2)cs1 ZINC000032777274 527588530 /nfs/dbraw/zinc/58/85/30/527588530.db2.gz OSZBICAWBUDWAH-CYBMUJFWSA-N 1 2 406.496 3.455 50 30 HGEALO Cc1cccc(C(=O)Nc2nnc(CC(=[NH2+])NOC(=O)Nc3ccccc3)s2)c1 ZINC000005050188 557630391 /nfs/dbraw/zinc/63/03/91/557630391.db2.gz AEZUOZAPSOUAFL-UHFFFAOYSA-N 1 2 410.459 3.162 50 30 HGEALO C[NH+](C)CCN1C(=O)C(O)=C(C(=O)c2cc(Cl)ccc2O)[C@H]1c1ccc(F)cc1 ZINC000020309195 558354723 /nfs/dbraw/zinc/35/47/23/558354723.db2.gz WWSHAYZVGFXWCD-GOSISDBHSA-N 1 2 418.852 3.325 50 30 HGEALO C#CCN(C[C@@H]1CCCO1)C(=O)NC[C@H](c1c(F)cccc1Cl)[NH+]1CCCC1 ZINC000072268214 558672044 /nfs/dbraw/zinc/67/20/44/558672044.db2.gz DHVTYPZEQOZJHK-QFBILLFUSA-N 1 2 407.917 3.440 50 30 HGEALO C=C(C)COc1cc(C)cc2oc(=O)c(CC(=O)N3CCc4[nH]c[nH+]c4C3)c(C)c12 ZINC000013570391 558844426 /nfs/dbraw/zinc/84/44/26/558844426.db2.gz WYMHHYICWBGPAQ-UHFFFAOYSA-N 1 2 407.470 3.215 50 30 biogenic HGEALO C=C(C)COc1cc(C)cc2oc(=O)c(CC(=O)N3CCc4[nH+]c[nH]c4C3)c(C)c12 ZINC000013570391 558844427 /nfs/dbraw/zinc/84/44/27/558844427.db2.gz WYMHHYICWBGPAQ-UHFFFAOYSA-N 1 2 407.470 3.215 50 30 biogenic HGEALO O=C(c1cccnc1)N1CC[C@@]2(C1)[NH2+]Cc1ccccc1NC2=NCc1ccccc1 ZINC000097138294 558996587 /nfs/dbraw/zinc/99/65/87/558996587.db2.gz PPQKDYFHVTVIIB-VWLOTQADSA-N 1 2 411.509 3.480 50 30 HGEALO CN(C)c1ccc(/C=[NH+]/Nc2nc3sc4c(c3c(=O)n2C)CC(C)(C)OC4)cc1 ZINC000004733967 559033846 /nfs/dbraw/zinc/03/38/46/559033846.db2.gz XYZQRDYQNQNZHB-SSDVNMTOSA-N 1 2 411.531 3.358 50 30 HGEALO CCOc1ccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000102804035 560826745 /nfs/dbraw/zinc/82/67/45/560826745.db2.gz SWUCNAOHYGWPCP-NHFXJNLRSA-N 1 2 421.453 3.387 50 30 HGEALO Cc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)o1 ZINC000102862069 560832124 /nfs/dbraw/zinc/83/21/24/560832124.db2.gz NSOYCWPEFLZXRZ-JBCNATCCSA-N 1 2 424.497 3.040 50 30 HGEALO CCc1ccc(NC(=NC(=O)c2ccc(CC)cc2)NCC[NH+]2CCOCC2)cc1 ZINC000046140745 568430159 /nfs/dbraw/zinc/43/01/59/568430159.db2.gz JSYLLXIMVUIYGX-UHFFFAOYSA-N 1 2 408.546 3.342 50 30 HGEALO COc1ccc(OC)c(/C(C[C@H]2c3c(cc4c(c3OC)OCO4)CC[N@H+]2C)=N\O)c1 ZINC000020111848 568588739 /nfs/dbraw/zinc/58/87/39/568588739.db2.gz MEQCWZDHMLUXBP-HEQHKCQXSA-N 1 2 414.458 3.239 50 30 biogenic HGEALO COc1ccc(OC)c(/C(C[C@H]2c3c(cc4c(c3OC)OCO4)CC[N@@H+]2C)=N\O)c1 ZINC000020111848 568588740 /nfs/dbraw/zinc/58/87/40/568588740.db2.gz MEQCWZDHMLUXBP-HEQHKCQXSA-N 1 2 414.458 3.239 50 30 biogenic HGEALO CC[NH+]1CCN(Cc2c3c(ccc2O)C(=O)/C(=C/c2ccc([N+](=O)[O-])cc2)O3)CC1 ZINC000020503994 568619846 /nfs/dbraw/zinc/61/98/46/568619846.db2.gz UWGGEGGXVJJHMH-MOSHPQCFSA-N 1 2 409.442 3.054 50 30 HGEALO C[NH+]1CCN(NC(=S)N=[P@@](c2ccccc2)(N2CCOCC2)C(C)(C)C)CC1 ZINC000025197690 568758866 /nfs/dbraw/zinc/75/88/66/568758866.db2.gz QCAGZLBBCMQPQW-MHZLTWQESA-N 1 2 423.567 3.007 50 30 HGEALO C=CCNc1nc(Nc2ccc(I)cc2)nc(N2CCCC2)[nH+]1 ZINC000002924930 568817213 /nfs/dbraw/zinc/81/72/13/568817213.db2.gz PDGWLEOSGUUSLY-UHFFFAOYSA-N 1 2 422.274 3.418 50 30 HGEALO CN(C)C(=[NH+]c1ccc(I)cc1)P(=O)(N(C)C)N(C)C ZINC000263621567 568912848 /nfs/dbraw/zinc/91/28/48/568912848.db2.gz VBJXOLVHNAAWOX-UHFFFAOYSA-N 1 2 408.224 3.157 50 30 HGEALO CC(C)(O)C#Cc1ccc(CN2CC[N@H+](Cc3ccccc3F)[C@H](CCO)C2)s1 ZINC000077351992 568924026 /nfs/dbraw/zinc/92/40/26/568924026.db2.gz KAQWVXVWQTYQST-LJQANCHMSA-N 1 2 416.562 3.078 50 30 HGEALO CC(C)(O)C#Cc1ccc(CN2CC[N@@H+](Cc3ccccc3F)[C@H](CCO)C2)s1 ZINC000077351992 568924027 /nfs/dbraw/zinc/92/40/27/568924027.db2.gz KAQWVXVWQTYQST-LJQANCHMSA-N 1 2 416.562 3.078 50 30 HGEALO CC(=O)NCc1ccc(C(=O)N/C(NC[C@@H]2CCCO2)=[NH+]/c2cc(C)ccc2C)cc1 ZINC000015828135 569011845 /nfs/dbraw/zinc/01/18/45/569011845.db2.gz KTWIZEYHLJXCGH-NRFANRHFSA-N 1 2 422.529 3.126 50 30 HGEALO CC(C)(O)C#Cc1ccc(CN2CC[N@H+](Cc3ccsc3)[C@@H](CCO)C2)s1 ZINC000022925762 569023836 /nfs/dbraw/zinc/02/38/36/569023836.db2.gz ZEYSAMKAOROWNM-SFHVURJKSA-N 1 2 404.601 3.001 50 30 HGEALO CC(C)(O)C#Cc1ccc(CN2CC[N@@H+](Cc3ccsc3)[C@@H](CCO)C2)s1 ZINC000022925762 569023837 /nfs/dbraw/zinc/02/38/37/569023837.db2.gz ZEYSAMKAOROWNM-SFHVURJKSA-N 1 2 404.601 3.001 50 30 HGEALO C=CC[NH+]1CCN(C(=O)c2ccc3c(c2)Sc2ncccc2C(=O)N3CC)CC1 ZINC000065241369 569204024 /nfs/dbraw/zinc/20/40/24/569204024.db2.gz HCUJXDHESSCZNU-UHFFFAOYSA-N 1 2 408.527 3.157 50 30 HGEALO C=CCN1C(=O)[C@@H]([C@@H](C)CC)[NH2+]C12CCN(C(=S)Nc1ccccc1F)CC2 ZINC000036029037 518843823 /nfs/dbraw/zinc/84/38/23/518843823.db2.gz XVEQQBCZEHFSMY-MAUKXSAKSA-N 1 2 404.555 3.347 50 30 HGEALO C=CCOc1ccc(C[N@@H+](C)Cc2nc(=O)c3c(C)c(C(=O)OC)sc3[nH]2)cc1 ZINC000021921593 519032924 /nfs/dbraw/zinc/03/29/24/519032924.db2.gz YKJAHPNQQATJBP-UHFFFAOYSA-N 1 2 413.499 3.276 50 30 HGEALO C=CCOc1ccc(C[N@H+](C)Cc2nc(=O)c3c(C)c(C(=O)OC)sc3[nH]2)cc1 ZINC000021921593 519032928 /nfs/dbraw/zinc/03/29/28/519032928.db2.gz YKJAHPNQQATJBP-UHFFFAOYSA-N 1 2 413.499 3.276 50 30 HGEALO CC(C)c1nc(N2CC[NH+](CC(=O)NC3CCCCC3)CC2)c(C#N)c2c1CCC2 ZINC000020591537 519865941 /nfs/dbraw/zinc/86/59/41/519865941.db2.gz VUSUMGVNLDZOOH-UHFFFAOYSA-N 1 2 409.578 3.136 50 30 HGEALO COc1cccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2ccc(C)o2)c1 ZINC000005409140 557651903 /nfs/dbraw/zinc/65/19/03/557651903.db2.gz AADUYNBUHAWUCA-FQEVSTJZSA-N 1 2 421.453 3.462 50 30 HGEALO C[C@H]1C2=C(CC(C)(C)CC2=O)Nc2ccccc2N1CC(=O)NCCc1c[nH+]c[nH]1 ZINC000009356387 557839040 /nfs/dbraw/zinc/83/90/40/557839040.db2.gz IGBRISCDWCJUJA-HNNXBMFYSA-N 1 2 407.518 3.032 50 30 HGEALO C[C@H]1C2=C(CC(C)(C)CC2=O)Nc2ccccc2N1CC(=O)NCCc1c[nH]c[nH+]1 ZINC000009356387 557839043 /nfs/dbraw/zinc/83/90/43/557839043.db2.gz IGBRISCDWCJUJA-HNNXBMFYSA-N 1 2 407.518 3.032 50 30 HGEALO COc1ccc(C(=O)/C=C/c2cn(C[C@H](O)C[NH+]3CCOCC3)c3ccccc23)cc1 ZINC000019901300 558305153 /nfs/dbraw/zinc/30/51/53/558305153.db2.gz JMKCRYLIQIJGLY-OGECGYFKSA-N 1 2 420.509 3.239 50 30 HGEALO Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2cccnc2)cc1 ZINC000013130944 558520137 /nfs/dbraw/zinc/52/01/37/558520137.db2.gz BWYBCZCTDVSLTM-FQEVSTJZSA-N 1 2 402.454 3.255 50 30 HGEALO COc1cccc([C@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCCn2cc[nH+]c2)c1 ZINC000016736505 558802861 /nfs/dbraw/zinc/80/28/61/558802861.db2.gz VCHJUZUBKRNDFQ-FQEVSTJZSA-N 1 2 421.453 3.462 50 30 HGEALO Cc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)o1 ZINC000019138301 558846480 /nfs/dbraw/zinc/84/64/80/558846480.db2.gz QSYUUXDXBKDATL-OAQYLSRUSA-N 1 2 424.497 3.197 50 30 HGEALO COCCN=C1Nc2ccccc2C[NH2+][C@@]12CCN(C(=O)c1ccc3cc[nH]c3c1)C2 ZINC000097096194 558992015 /nfs/dbraw/zinc/99/20/15/558992015.db2.gz CKMWAMAPPSVIBF-XMMPIXPASA-N 1 2 417.513 3.013 50 30 HGEALO COCC[NH+]=C1Nc2ccccc2N[C@]12CCCN(C(=O)Cc1cccc(OC)c1)C2 ZINC000097151789 558997440 /nfs/dbraw/zinc/99/74/40/558997440.db2.gz DOWLULJTKIFYID-DEOSSOPVSA-N 1 2 422.529 3.181 50 30 HGEALO Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2cccnc2)s1 ZINC000096319214 560559539 /nfs/dbraw/zinc/55/95/39/560559539.db2.gz RAFJMVQCHXOVGN-QGZVFWFLSA-N 1 2 423.498 3.020 50 30 HGEALO COC(=O)c1c(N=Cc2c(C)[nH]n(-c3ccccc3)c2=O)sc2c1CC[N@H+](C)C2 ZINC000018192955 560782157 /nfs/dbraw/zinc/78/21/57/560782157.db2.gz KWUKCBUOBPFERI-SSDVNMTOSA-N 1 2 410.499 3.473 50 30 HGEALO COC(=O)c1c(N=Cc2c(C)[nH]n(-c3ccccc3)c2=O)sc2c1CC[N@@H+](C)C2 ZINC000018192955 560782158 /nfs/dbraw/zinc/78/21/58/560782158.db2.gz KWUKCBUOBPFERI-SSDVNMTOSA-N 1 2 410.499 3.473 50 30 HGEALO CC(=O)C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@@H]1c1ccc(Cl)cc1Cl ZINC000101152714 560787009 /nfs/dbraw/zinc/78/70/09/560787009.db2.gz NTJMLOVAUAWNQE-TXQCQQFXSA-N 1 2 413.301 3.000 50 30 HGEALO Cc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@@H]2c2ccccc2)cc1 ZINC000102504272 560812760 /nfs/dbraw/zinc/81/27/60/560812760.db2.gz UUJHCKRRQBDTLF-HOGKFDNTSA-N 1 2 420.509 3.139 50 30 HGEALO CCOc1ccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000102804034 560826843 /nfs/dbraw/zinc/82/68/43/560826843.db2.gz SWUCNAOHYGWPCP-YDJIHCHBSA-N 1 2 421.453 3.387 50 30 HGEALO COc1cccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2ccccc2)c1 ZINC000102929991 560835910 /nfs/dbraw/zinc/83/59/10/560835910.db2.gz WFZCCSLCURXDNQ-MRJHHRETSA-N 1 2 417.465 3.404 50 30 HGEALO COc1cccc(C(=O)C2C(=O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2ccccc2)c1 ZINC000102929991 560835912 /nfs/dbraw/zinc/83/59/12/560835912.db2.gz WFZCCSLCURXDNQ-MRJHHRETSA-N 1 2 417.465 3.404 50 30 HGEALO CCCOC(=O)c1ccc(NC(=O)N2CC[NH+](Cc3ccc(C#N)cc3)CC2)cc1 ZINC000048019921 568431828 /nfs/dbraw/zinc/43/18/28/568431828.db2.gz VQSNTHXTZRYHIY-UHFFFAOYSA-N 1 2 406.486 3.475 50 30 HGEALO COCC[NH+](CCOC)Cc1c2c(ccc1O)C(=O)/C(=C/c1cccc(F)c1)O2 ZINC000020519270 568625805 /nfs/dbraw/zinc/62/58/05/568625805.db2.gz XCZKSSXFVRDQCV-MOSHPQCFSA-N 1 2 401.434 3.242 50 30 HGEALO Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2ccncc2)cc1 ZINC000104187833 569050349 /nfs/dbraw/zinc/05/03/49/569050349.db2.gz KZVHMRHUBYYIIT-YDJIHCHBSA-N 1 2 402.454 3.099 50 30 HGEALO C=C(C)COc1ccc2c(C)c(CC(=O)N3CCc4[nH]c[nH+]c4C3)c(=O)oc2c1C ZINC000008764779 571115016 /nfs/dbraw/zinc/11/50/16/571115016.db2.gz UWVSLTWQSAXHRB-UHFFFAOYSA-N 1 2 407.470 3.215 50 30 biogenic HGEALO C=C(C)COc1ccc2c(C)c(CC(=O)N3CCc4[nH+]c[nH]c4C3)c(=O)oc2c1C ZINC000008764779 571115017 /nfs/dbraw/zinc/11/50/17/571115017.db2.gz UWVSLTWQSAXHRB-UHFFFAOYSA-N 1 2 407.470 3.215 50 30 biogenic HGEALO CC[NH+]1CCN(Cc2c3c(ccc2O)C(=O)/C(=C/c2cccc(OC)c2OC)O3)CC1 ZINC000020610546 521688266 /nfs/dbraw/zinc/68/82/66/521688266.db2.gz MJRBIMVOCFFENI-STZFKDTASA-N 1 2 424.497 3.163 50 30 biogenic HGEALO COc1ccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000001470346 557269218 /nfs/dbraw/zinc/26/92/18/557269218.db2.gz UMEVOVKGJMDLOX-IBGZPJMESA-N 1 2 407.426 3.153 50 30 HGEALO COc1ccc(C(=O)/C=C/c2cn(C[C@@H](O)C[NH+]3CCOCC3)c3ccccc23)cc1 ZINC000019901298 558305156 /nfs/dbraw/zinc/30/51/56/558305156.db2.gz JMKCRYLIQIJGLY-MAIVGLDJSA-N 1 2 420.509 3.239 50 30 HGEALO C[NH+](C)CCN1C(=O)C(O)=C(C(=O)c2cc(Cl)ccc2O)[C@@H]1c1cccc(F)c1 ZINC000020309188 558354862 /nfs/dbraw/zinc/35/48/62/558354862.db2.gz GQCJEEDRFWKYBC-SFHVURJKSA-N 1 2 418.852 3.325 50 30 HGEALO CC[NH+]=C(Nc1ccc2c(c1)OCO2)S[C@H]1CC(=O)N(c2ccccc2F)C1=O ZINC000018043057 558829951 /nfs/dbraw/zinc/82/99/51/558829951.db2.gz CUKKVGBNYCHXHR-KRWDZBQOSA-N 1 2 415.446 3.217 50 30 HGEALO COc1ccc(C(=O)N2CC[NH+](Cc3ccc(C#N)cc3)CC2)cc1Br ZINC000023797028 559181080 /nfs/dbraw/zinc/18/10/80/559181080.db2.gz PHQDYOJTTZRQQM-UHFFFAOYSA-N 1 2 414.303 3.287 50 30 HGEALO Cc1ccc(C(=O)N=C(NCC[NH+]2CCOCC2)Nc2ccc(Cl)cc2C)cc1 ZINC000046140683 568430021 /nfs/dbraw/zinc/43/00/21/568430021.db2.gz JVPBADZTUFABGA-UHFFFAOYSA-N 1 2 414.937 3.487 50 30 HGEALO N#Cc1cccc(NC(=O)CO[NH+]=C(N)c2ccc(OCc3ccccc3)cc2)c1 ZINC000048342318 568440548 /nfs/dbraw/zinc/44/05/48/568440548.db2.gz XFRTVEFWDZFKEJ-UHFFFAOYSA-N 1 2 400.438 3.413 50 30 HGEALO CC(C)[C@@](C)(C#N)NC(=O)CSc1nnc([C@@H](C)[NH+](C)C)n1-c1ccc(F)cc1 ZINC000002664401 568799901 /nfs/dbraw/zinc/79/99/01/568799901.db2.gz AKDVXQPHUDMGMF-JLTOFOAXSA-N 1 2 418.542 3.176 50 30 HGEALO C[C@H](C(=O)Nc1cccc(C#N)c1)[NH+]1CCN(c2ccc(C(F)(F)F)cn2)CC1 ZINC000031309930 568922781 /nfs/dbraw/zinc/92/27/81/568922781.db2.gz RQVUREYUEYQQJH-CQSZACIVSA-N 1 2 403.408 3.121 50 30 HGEALO CC[N@H+](CC(=O)Nc1ccccc1SCC#N)C1CN(C(=O)OC(C)(C)C)C1 ZINC000084765632 568958434 /nfs/dbraw/zinc/95/84/34/568958434.db2.gz RHIASKSIYDIBOV-UHFFFAOYSA-N 1 2 404.536 3.182 50 30 HGEALO CC[N@@H+](CC(=O)Nc1ccccc1SCC#N)C1CN(C(=O)OC(C)(C)C)C1 ZINC000084765632 568958435 /nfs/dbraw/zinc/95/84/35/568958435.db2.gz RHIASKSIYDIBOV-UHFFFAOYSA-N 1 2 404.536 3.182 50 30 HGEALO Cc1cc(N2CCN(CC(=O)N(CCC#N)c3ccc(F)cc3)CC2)nc(C(C)C)[nH+]1 ZINC000012783928 568958846 /nfs/dbraw/zinc/95/88/46/568958846.db2.gz MHTGLHDYKZJNBA-UHFFFAOYSA-N 1 2 424.524 3.116 50 30 HGEALO CC[NH+]=C(Nc1cccc(OC)c1)S[C@H]1CC(=O)N(c2ccc(F)cc2)C1=O ZINC000006707982 569095455 /nfs/dbraw/zinc/09/54/55/569095455.db2.gz YKIUGDOSXYPYKZ-KRWDZBQOSA-N 1 2 401.463 3.497 50 30 HGEALO O=C(COc1coc(C[NH+]2CCN(c3ccccc3)CC2)cc1=O)NC1CCCC1 ZINC000056949817 527478084 /nfs/dbraw/zinc/47/80/84/527478084.db2.gz YNFJTAGXVOJZOC-UHFFFAOYSA-N 1 2 411.502 3.240 50 30 HGEALO Cn1ncc2c1nc[nH+]c2SCC(=O)[C@H](C#N)c1nc(-c2ccccc2)cs1 ZINC000032777276 527588967 /nfs/dbraw/zinc/58/89/67/527588967.db2.gz OSZBICAWBUDWAH-ZDUSSCGKSA-N 1 2 406.496 3.455 50 30 HGEALO O=C(c1cccs1)C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@@H]1c1ccccc1 ZINC000005043445 557628764 /nfs/dbraw/zinc/62/87/64/557628764.db2.gz ULLLSSZDFAHZGS-LJQANCHMSA-N 1 2 412.511 3.049 50 30 HGEALO COc1cc(/C=N/N2CC[NH+](Cc3ccc(Cl)cc3)CC2)ccc1OC(C)=O ZINC000019882211 558301235 /nfs/dbraw/zinc/30/12/35/558301235.db2.gz LNGJPSMEBILURB-OEAKJJBVSA-N 1 2 401.894 3.426 50 30 HGEALO CC(=O)Nc1ccc(NC(=[NH2+])c2cc(I)cc([N+](=O)[O-])c2)cc1 ZINC000020363805 558358438 /nfs/dbraw/zinc/35/84/38/558358438.db2.gz MRJDPAUFVLAABU-UHFFFAOYSA-N 1 2 424.198 3.195 50 30 HGEALO COc1ccc(/C(C)=N/OC(=O)c2ccc([N+](=O)[O-])cc2)cc1C[NH+]1CCOCC1 ZINC000020414040 558361073 /nfs/dbraw/zinc/36/10/73/558361073.db2.gz WHJOZBYEXRQKHD-PXLXIMEGSA-N 1 2 413.430 3.017 50 30 HGEALO CC[NH+]=C(Nc1ccccc1)S[C@H]1CC(=O)N(c2ccc(C(=O)OC)cc2)C1=O ZINC000100074661 559123315 /nfs/dbraw/zinc/12/33/15/559123315.db2.gz XNMLFCLAKMVGRY-KRWDZBQOSA-N 1 2 411.483 3.136 50 30 HGEALO COc1ccc(Br)c(C(=O)N2CC[NH+](Cc3ccc(C#N)cc3)CC2)c1 ZINC000017843018 560729354 /nfs/dbraw/zinc/72/93/54/560729354.db2.gz OTCKCVQYTQVLKY-UHFFFAOYSA-N 1 2 414.303 3.287 50 30 HGEALO N#Cc1ccccc1NC(=O)C(=O)NC[C@H](c1ccco1)[N@@H+]1CCc2ccccc2C1 ZINC000022907424 568415844 /nfs/dbraw/zinc/41/58/44/568415844.db2.gz LWOBBEWIKZVFFJ-OAQYLSRUSA-N 1 2 414.465 3.006 50 30 HGEALO N#Cc1ccccc1NC(=O)C(=O)NC[C@H](c1ccco1)[N@H+]1CCc2ccccc2C1 ZINC000022907424 568415846 /nfs/dbraw/zinc/41/58/46/568415846.db2.gz LWOBBEWIKZVFFJ-OAQYLSRUSA-N 1 2 414.465 3.006 50 30 HGEALO COc1cccc(C(=O)N=C(NCC[NH+]2CCOCC2)Nc2ccc(C(C)C)cc2)c1 ZINC000046134256 568429961 /nfs/dbraw/zinc/42/99/61/568429961.db2.gz PDTJYAZCYOKTIA-UHFFFAOYSA-N 1 2 424.545 3.349 50 30 HGEALO Cc1cc(Cl)ccc1NC(=NC(=O)c1cccc(F)c1)NCC[NH+]1CCOCC1 ZINC000046140681 568430001 /nfs/dbraw/zinc/43/00/01/568430001.db2.gz MJDYNAFWUROKQB-UHFFFAOYSA-N 1 2 418.900 3.318 50 30 HGEALO CCOc1ccc(C(=O)N=C(NCC[NH+]2CCOCC2)Nc2cccc(C)c2C)cc1 ZINC000046134664 568430083 /nfs/dbraw/zinc/43/00/83/568430083.db2.gz XAHGTGPGTPZGSK-UHFFFAOYSA-N 1 2 424.545 3.232 50 30 HGEALO N#Cc1nc(-c2ccco2)oc1N1CC[NH+](CCOCCOc2ccccc2)CC1 ZINC000052534747 568769538 /nfs/dbraw/zinc/76/95/38/568769538.db2.gz UKVBANQOBFINNW-UHFFFAOYSA-N 1 2 408.458 3.024 50 30 HGEALO O=C(C1=C(O)C(=O)N(CCCn2cc[nH+]c2)[C@H]1c1ccncc1)c1ccc(Cl)cc1 ZINC000104188725 569050381 /nfs/dbraw/zinc/05/03/81/569050381.db2.gz NQXYBNXIKQCXPZ-WOOAAIBNSA-N 1 2 422.872 3.444 50 30 HGEALO Cc1c(C)n(C[C@H]2CCCO2)c(NC(=O)C[N@H+]2CCC[C@H]2c2cccn2C)c1C#N ZINC000239378388 569233185 /nfs/dbraw/zinc/23/31/85/569233185.db2.gz OPVQKYSKTFCAFK-NQIIRXRSSA-N 1 2 409.534 3.270 50 30 HGEALO Cc1c(C)n(C[C@H]2CCCO2)c(NC(=O)C[N@@H+]2CCC[C@H]2c2cccn2C)c1C#N ZINC000239378388 569233186 /nfs/dbraw/zinc/23/31/86/569233186.db2.gz OPVQKYSKTFCAFK-NQIIRXRSSA-N 1 2 409.534 3.270 50 30 HGEALO CCOC(=O)[C@H]1CCC[N@H+](Cc2c3c(c(C)cc2O)C(=O)/C(=C/c2cccnc2)O3)C1 ZINC000041586344 521297811 /nfs/dbraw/zinc/29/78/11/521297811.db2.gz GWFBZZXKEFNGSF-BCUAHEQISA-N 1 2 422.481 3.487 50 30 HGEALO CCOC(=O)[C@H]1CCC[N@@H+](Cc2c3c(c(C)cc2O)C(=O)/C(=C/c2cccnc2)O3)C1 ZINC000041586344 521297819 /nfs/dbraw/zinc/29/78/19/521297819.db2.gz GWFBZZXKEFNGSF-BCUAHEQISA-N 1 2 422.481 3.487 50 30 HGEALO CCc1ccc(OCC(=O)ONC(=[NH2+])c2ccc([N+](=O)[O-])cc2)c(Br)c1 ZINC000013957757 558608001 /nfs/dbraw/zinc/60/80/01/558608001.db2.gz XHBXOAZPQAGFLE-UHFFFAOYSA-N 1 2 422.235 3.162 50 30 HGEALO C[C@H](C(=O)Nc1ccc(C#N)c(Cl)c1)[NH+]1CCC(NC(=O)c2ccccc2)CC1 ZINC000011101590 558782163 /nfs/dbraw/zinc/78/21/63/558782163.db2.gz MDQFPCLBFOUUKX-OAHLLOKOSA-N 1 2 410.905 3.433 50 30 HGEALO O=C(c1cccnc1)N1CC[C@]2(C1)[NH2+]Cc1ccccc1NC2=NCc1ccccc1 ZINC000097138291 558996538 /nfs/dbraw/zinc/99/65/38/558996538.db2.gz PPQKDYFHVTVIIB-RUZDIDTESA-N 1 2 411.509 3.480 50 30 HGEALO CC[NH+]=C(Nc1cccc(F)c1)S[C@@H]1CC(=O)N(c2ccc(OC)cc2)C1=O ZINC000095264870 559079549 /nfs/dbraw/zinc/07/95/49/559079549.db2.gz WHKHIRTWRXMCAU-QGZVFWFLSA-N 1 2 401.463 3.497 50 30 HGEALO COc1cccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2ccc(C)o2)c1 ZINC000102928715 560834687 /nfs/dbraw/zinc/83/46/87/560834687.db2.gz FLGRHKODIOTUGV-YDJIHCHBSA-N 1 2 421.453 3.305 50 30 HGEALO Cc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc1 ZINC000102932170 560835591 /nfs/dbraw/zinc/83/55/91/560835591.db2.gz YAJRKBWQTXINPW-HOGKFDNTSA-N 1 2 420.509 3.139 50 30 HGEALO COc1cccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2ccccc2)c1 ZINC000102929992 560835873 /nfs/dbraw/zinc/83/58/73/560835873.db2.gz WFZCCSLCURXDNQ-JBCNATCCSA-N 1 2 417.465 3.404 50 30 HGEALO COc1cccc(C(=O)C2C(=O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2ccccc2)c1 ZINC000102929992 560835875 /nfs/dbraw/zinc/83/58/75/560835875.db2.gz WFZCCSLCURXDNQ-JBCNATCCSA-N 1 2 417.465 3.404 50 30 HGEALO CCOc1ccc(C(=O)N=C(NCC[NH+]2CCOCC2)Nc2cc(C)ccc2C)cc1 ZINC000046134073 568429771 /nfs/dbraw/zinc/42/97/71/568429771.db2.gz BQKWVXOUQYDLFH-UHFFFAOYSA-N 1 2 424.545 3.232 50 30 HGEALO Cc1cc(Cl)ccc1NC(=NC(=O)c1ccccc1)NCC[NH+]1CCOCC1 ZINC000046140682 568429982 /nfs/dbraw/zinc/42/99/82/568429982.db2.gz TUYUERQOHZONBJ-UHFFFAOYSA-N 1 2 400.910 3.179 50 30 HGEALO C=CCOC(=O)c1sc(NC(=O)C[N@@H+]2CCC[C@@H](C)C2)c(C(=O)OCC)c1C ZINC000006049400 568983859 /nfs/dbraw/zinc/98/38/59/568983859.db2.gz DICRCIZQCNEXPZ-CYBMUJFWSA-N 1 2 408.520 3.246 50 30 HGEALO C=CCOC(=O)c1sc(NC(=O)C[N@H+]2CCC[C@@H](C)C2)c(C(=O)OCC)c1C ZINC000006049400 568983861 /nfs/dbraw/zinc/98/38/61/568983861.db2.gz DICRCIZQCNEXPZ-CYBMUJFWSA-N 1 2 408.520 3.246 50 30 HGEALO C#CC[N@@H+](Cc1cnc(S(=O)(=O)CC2CC2)n1C[C@H]1CCCO1)C1CCCCC1 ZINC000020782204 518263287 /nfs/dbraw/zinc/26/32/87/518263287.db2.gz FOWLVIOURJCKNA-OAQYLSRUSA-N 1 2 419.591 3.014 50 30 HGEALO C#CC[N@H+](Cc1cnc(S(=O)(=O)CC2CC2)n1C[C@H]1CCCO1)C1CCCCC1 ZINC000020782204 518263294 /nfs/dbraw/zinc/26/32/94/518263294.db2.gz FOWLVIOURJCKNA-OAQYLSRUSA-N 1 2 419.591 3.014 50 30 HGEALO C=CCOc1ccc(/C=C2/SC(=S)N(CCC[NH+]3CCOCC3)C2=O)cc1 ZINC000034864844 519015150 /nfs/dbraw/zinc/01/51/50/519015150.db2.gz UTKDZFMFYHNGMT-OBGWFSINSA-N 1 2 404.557 3.175 50 30 HGEALO COc1ccc(/C=C2/Oc3c(c(C)cc(O)c3CN3CC[NH+](C)CC3)C2=O)c(OC)c1 ZINC000037857484 523411542 /nfs/dbraw/zinc/41/15/42/523411542.db2.gz CGMXNNVIIJMFOZ-CIAFOILYSA-N 1 2 424.497 3.081 50 30 HGEALO C[NH+]=C(Nc1ccc2c(c1)OCO2)S[C@@H]1CC(=O)N(c2ccc(Cl)cc2)C1=O ZINC000008396234 557785871 /nfs/dbraw/zinc/78/58/71/557785871.db2.gz JLEXTZGYTDNZBY-MRXNPFEDSA-N 1 2 417.874 3.341 50 30 HGEALO Cc1n[nH]c(C)c1C(=O)C1=C(O)C(=O)N(CCCn2cc[nH+]c2)[C@@H]1c1ccccc1F ZINC000013728458 558861361 /nfs/dbraw/zinc/86/13/61/558861361.db2.gz KYSOFQCWIUNONW-LJQANCHMSA-N 1 2 423.448 3.031 50 30 HGEALO CC(C)(C)N=C1Nc2ccccc2C[NH2+][C@]12CCN(C(=O)c1n[nH]c3c1CCCC3)C2 ZINC000097086853 558991058 /nfs/dbraw/zinc/99/10/58/558991058.db2.gz GLNDKUTXHKPGRJ-DEOSSOPVSA-N 1 2 420.561 3.286 50 30 HGEALO COc1cccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2ccco2)c1 ZINC000085945371 559057895 /nfs/dbraw/zinc/05/78/95/559057895.db2.gz AOLOOZXZYGHWGT-IBGZPJMESA-N 1 2 407.426 3.153 50 30 HGEALO CCc1ccc(C(=O)N=C(NCC[NH+]2CCOCC2)Nc2cc(C)cc(C)c2)cc1 ZINC000046134577 568429829 /nfs/dbraw/zinc/42/98/29/568429829.db2.gz VPSBBQKCJBVAGP-UHFFFAOYSA-N 1 2 408.546 3.396 50 30 HGEALO COc1c2c(cc3c1[C@H](C#CCNc1ccc([N+](=O)[O-])cc1C)[N@H+](C)CC3)OCO2 ZINC000020113314 568589147 /nfs/dbraw/zinc/58/91/47/568589147.db2.gz UYJFJURKVQYFPB-SFHVURJKSA-N 1 2 409.442 3.285 50 30 biogenic HGEALO COc1c2c(cc3c1[C@H](C#CCNc1ccc([N+](=O)[O-])cc1C)[N@@H+](C)CC3)OCO2 ZINC000020113314 568589149 /nfs/dbraw/zinc/58/91/49/568589149.db2.gz UYJFJURKVQYFPB-SFHVURJKSA-N 1 2 409.442 3.285 50 30 biogenic HGEALO C[NH+](C)CCN1C(=O)C(O)=C(C(=O)c2ccccc2O)[C@@H]1c1ccc(Cl)cc1 ZINC000020310631 568598598 /nfs/dbraw/zinc/59/85/98/568598598.db2.gz AQDNWIMOUAAQFE-SFHVURJKSA-N 1 2 400.862 3.186 50 30 HGEALO COCC[NH+](CCOC)Cc1c2c(ccc1O)C(=O)/C(=C/c1ccc(F)cc1)O2 ZINC000020533507 568629487 /nfs/dbraw/zinc/62/94/87/568629487.db2.gz AERNUWZUVJMTDM-MOSHPQCFSA-N 1 2 401.434 3.242 50 30 HGEALO C[C@@H]1C[N@H+](Cc2ccc(C#N)cc2)CCN1C(=O)Cc1csc(-c2cccnc2)n1 ZINC000225610527 568775863 /nfs/dbraw/zinc/77/58/63/568775863.db2.gz GKVMQVFPCGIAIV-QGZVFWFLSA-N 1 2 417.538 3.352 50 30 HGEALO C[C@@H]1C[N@@H+](Cc2ccc(C#N)cc2)CCN1C(=O)Cc1csc(-c2cccnc2)n1 ZINC000225610527 568775864 /nfs/dbraw/zinc/77/58/64/568775864.db2.gz GKVMQVFPCGIAIV-QGZVFWFLSA-N 1 2 417.538 3.352 50 30 HGEALO C=CC[N@@H+](CC(=O)Nc1ccc(S(=O)(=O)N(CC)CC)cc1)Cc1cccs1 ZINC000019540431 569018098 /nfs/dbraw/zinc/01/80/98/569018098.db2.gz RQWPZUZSJLDFOZ-UHFFFAOYSA-N 1 2 421.588 3.405 50 30 HGEALO C=CC[N@H+](CC(=O)Nc1ccc(S(=O)(=O)N(CC)CC)cc1)Cc1cccs1 ZINC000019540431 569018099 /nfs/dbraw/zinc/01/80/99/569018099.db2.gz RQWPZUZSJLDFOZ-UHFFFAOYSA-N 1 2 421.588 3.405 50 30 HGEALO C=CCOc1ccc(/C=C2\SC(=S)N(CCC[NH+]3CCOCC3)C2=O)cc1 ZINC000019891138 569018555 /nfs/dbraw/zinc/01/85/55/569018555.db2.gz UTKDZFMFYHNGMT-SDXDJHTJSA-N 1 2 404.557 3.175 50 30 HGEALO O=C(C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@@H]1c1ccccc1)c1ccc(F)cc1 ZINC000020025066 558322328 /nfs/dbraw/zinc/32/23/28/558322328.db2.gz DAUXUSPIJWCNTO-OAQYLSRUSA-N 1 2 424.472 3.126 50 30 HGEALO CCN(CC)C(=O)ONC(=[NH2+])c1cc(Br)c(OC)c(Br)c1 ZINC000012369560 558389053 /nfs/dbraw/zinc/38/90/53/558389053.db2.gz TXEJHOPRYDXGBP-UHFFFAOYSA-N 1 2 423.105 3.319 50 30 HGEALO N#Cc1ccccc1COc1cccc(C(=O)N2CCCC[C@@H]2C[NH+]2CCOCC2)c1 ZINC000072277579 558703739 /nfs/dbraw/zinc/70/37/39/558703739.db2.gz BRJHJZVUWXKITN-HSZRJFAPSA-N 1 2 419.525 3.464 50 30 HGEALO CC[NH+](CC)c1ccc(N2/C(=N/C(=O)CC(C)C)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1 ZINC000005373840 560574511 /nfs/dbraw/zinc/57/45/11/560574511.db2.gz PMRRWQZGQQSGOI-MYLWSRITSA-N 1 2 423.604 3.180 50 30 HGEALO N#Cc1ccc(C[NH+]2CCN(C(=O)Nc3ccc(OCC(F)(F)F)nc3)CC2)cc1 ZINC000048199406 568432305 /nfs/dbraw/zinc/43/23/05/568432305.db2.gz PYGQNUXDHFRENK-UHFFFAOYSA-N 1 2 419.407 3.244 50 30 HGEALO N#Cc1nc(COc2ccc(Br)cc2)oc1NCCC[NH+]1CCOCC1 ZINC000019911306 568585479 /nfs/dbraw/zinc/58/54/79/568585479.db2.gz NMDXMILWRJZOKI-UHFFFAOYSA-N 1 2 421.295 3.022 50 30 HGEALO COc1ccc(/C(C[C@H]2c3c(cc4c(c3OC)OCO4)CC[N@H+]2C)=N\O)c(OC)c1 ZINC000020111833 568588723 /nfs/dbraw/zinc/58/87/23/568588723.db2.gz RLPIQCAIYXUYPA-HEQHKCQXSA-N 1 2 414.458 3.239 50 30 biogenic HGEALO COc1ccc(/C(C[C@H]2c3c(cc4c(c3OC)OCO4)CC[N@@H+]2C)=N\O)c(OC)c1 ZINC000020111833 568588724 /nfs/dbraw/zinc/58/87/24/568588724.db2.gz RLPIQCAIYXUYPA-HEQHKCQXSA-N 1 2 414.458 3.239 50 30 biogenic HGEALO CCOC(=O)c1ccccc1OCC#C[C@@H]1c2c(cc3c(c2OC)OCO3)CC[N@H+]1C ZINC000020112577 568588756 /nfs/dbraw/zinc/58/87/56/568588756.db2.gz WGACVPIUUQZHAZ-GOSISDBHSA-N 1 2 423.465 3.212 50 30 biogenic HGEALO CCOC(=O)c1ccccc1OCC#C[C@@H]1c2c(cc3c(c2OC)OCO3)CC[N@@H+]1C ZINC000020112577 568588757 /nfs/dbraw/zinc/58/87/57/568588757.db2.gz WGACVPIUUQZHAZ-GOSISDBHSA-N 1 2 423.465 3.212 50 30 biogenic HGEALO N#Cc1ccc(C[NH+]2CCN(CCC(=O)Nc3ccnn3C3CCCC3)CC2)cc1 ZINC000028879581 568812418 /nfs/dbraw/zinc/81/24/18/568812418.db2.gz OZFRLNZQOKKOTN-UHFFFAOYSA-N 1 2 406.534 3.016 50 30 HGEALO C=C(C)COc1ccc2c(C)c(CC(=O)NCCCn3cc[nH+]c3)c(=O)oc2c1C ZINC000006624078 569075406 /nfs/dbraw/zinc/07/54/06/569075406.db2.gz YBXZSKDLVZBFLV-UHFFFAOYSA-N 1 2 409.486 3.310 50 30 biogenic HGEALO C=CCC1(CC=C)CCCN1C(=O)C[C@@H]1C(=O)NCC[N@H+]1C/C=C/c1ccccc1 ZINC000055166819 518690606 /nfs/dbraw/zinc/69/06/06/518690606.db2.gz AIWJUKPLGMWNQS-QWDXWUACSA-N 1 2 407.558 3.404 50 30 HGEALO C=CCC1(CC=C)CCCN1C(=O)C[C@@H]1C(=O)NCC[N@@H+]1C/C=C/c1ccccc1 ZINC000055166819 518690616 /nfs/dbraw/zinc/69/06/16/518690616.db2.gz AIWJUKPLGMWNQS-QWDXWUACSA-N 1 2 407.558 3.404 50 30 HGEALO C=CC[N@@H+](Cc1nc2sc(C)c(C)c2c(=O)[nH]1)C[C@H](O)COCc1ccccc1 ZINC000036204806 518800203 /nfs/dbraw/zinc/80/02/03/518800203.db2.gz MKIJCSSYTNGZPI-SFHVURJKSA-N 1 2 413.543 3.167 50 30 HGEALO C=CC[N@H+](Cc1nc2sc(C)c(C)c2c(=O)[nH]1)C[C@H](O)COCc1ccccc1 ZINC000036204806 518800211 /nfs/dbraw/zinc/80/02/11/518800211.db2.gz MKIJCSSYTNGZPI-SFHVURJKSA-N 1 2 413.543 3.167 50 30 HGEALO C=CCNC(=O)C[NH+]1CCN(c2nc(C)nc3scc(-c4cccs4)c32)CC1 ZINC000028623832 518890319 /nfs/dbraw/zinc/89/03/19/518890319.db2.gz VBZMNOHZDPXGKR-UHFFFAOYSA-N 1 2 413.572 3.152 50 30 HGEALO O=C(C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@@H]1c1cccs1)c1ccccc1 ZINC000004311829 557539410 /nfs/dbraw/zinc/53/94/10/557539410.db2.gz FDTINWHSKGAWPZ-LJQANCHMSA-N 1 2 412.511 3.049 50 30 HGEALO Cc1c2c(cc3c1OCN(CCC[NH+]1CCOCC1)C3)C(=O)/C(=C\c1ccccc1)O2 ZINC000096600538 558980695 /nfs/dbraw/zinc/98/06/95/558980695.db2.gz BCNNTKRYQAVRKK-HYARGMPZSA-N 1 2 420.509 3.485 50 30 HGEALO Cc1cc(Cl)ccc1NC(=NC(=O)c1ccc(F)cc1)NCC[NH+]1CCOCC1 ZINC000046140680 568429979 /nfs/dbraw/zinc/42/99/79/568429979.db2.gz HSMLOWGAVIWYQL-UHFFFAOYSA-N 1 2 418.900 3.318 50 30 HGEALO COc1ccc(-c2nc(N3CC[NH+](Cc4ccccc4)CC3)[nH]c(=O)c2C#N)cc1 ZINC000095349702 568600675 /nfs/dbraw/zinc/60/06/75/568600675.db2.gz JBNWGQGVPGGCNL-UHFFFAOYSA-N 1 2 401.470 3.052 50 30 HGEALO CC(C)[C@](C)(C#N)NC(=O)CSc1nnc([C@@H](C)[NH+](C)C)n1-c1ccc(F)cc1 ZINC000002664402 568799898 /nfs/dbraw/zinc/79/98/98/568799898.db2.gz AKDVXQPHUDMGMF-VLIAUNLRSA-N 1 2 418.542 3.176 50 30 HGEALO CCCCCCCCn1c(C[N@@H+]2CCCC[C@H]2C)nc2c1c(=O)n(C)c(=O)n2C ZINC000001863444 569056757 /nfs/dbraw/zinc/05/67/57/569056757.db2.gz POJYIYKYVWCIQN-QGZVFWFLSA-N 1 2 403.571 3.169 50 30 HGEALO CCCCCCCCn1c(C[N@H+]2CCCC[C@H]2C)nc2c1c(=O)n(C)c(=O)n2C ZINC000001863444 569056758 /nfs/dbraw/zinc/05/67/58/569056758.db2.gz POJYIYKYVWCIQN-QGZVFWFLSA-N 1 2 403.571 3.169 50 30 HGEALO COc1ccc(Cl)c(S(=O)(=O)N2CC[N@H+](Cc3ccc(C#N)cc3)C[C@H]2C)c1 ZINC000170596374 569241865 /nfs/dbraw/zinc/24/18/65/569241865.db2.gz KLMQRPJMJFZMCM-OAHLLOKOSA-N 1 2 419.934 3.115 50 30 HGEALO COc1ccc(Cl)c(S(=O)(=O)N2CC[N@@H+](Cc3ccc(C#N)cc3)C[C@H]2C)c1 ZINC000170596374 569241866 /nfs/dbraw/zinc/24/18/66/569241866.db2.gz KLMQRPJMJFZMCM-OAHLLOKOSA-N 1 2 419.934 3.115 50 30 HGEALO C[C@H]1C[N@H+](Cc2ccc(C#N)cc2)CCN1C(=O)c1ccccc1OC[C@H]1CCCO1 ZINC000252586478 569294871 /nfs/dbraw/zinc/29/48/71/569294871.db2.gz QHLRBVOSMWBPDF-SIKLNZKXSA-N 1 2 419.525 3.463 50 30 HGEALO C[C@H]1C[N@@H+](Cc2ccc(C#N)cc2)CCN1C(=O)c1ccccc1OC[C@H]1CCCO1 ZINC000252586478 569294872 /nfs/dbraw/zinc/29/48/72/569294872.db2.gz QHLRBVOSMWBPDF-SIKLNZKXSA-N 1 2 419.525 3.463 50 30 HGEALO C=CCO[C@@H](C[NH+]1CCN(C(=O)c2cccnc2Cl)CC1)c1cccc(OC)c1 ZINC000022631495 518997548 /nfs/dbraw/zinc/99/75/48/518997548.db2.gz FTPUSTCZBYYHTI-FQEVSTJZSA-N 1 2 415.921 3.445 50 30 HGEALO CCOC(=O)c1sc(NC(=O)CN2CC[NH+](Cc3cccc(F)c3)CC2)nc1C ZINC000023252650 521609381 /nfs/dbraw/zinc/60/93/81/521609381.db2.gz HKABJQQNHIZLET-UHFFFAOYSA-N 1 2 420.510 3.173 50 30 HGEALO CCc1ccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc1 ZINC000020130250 524052563 /nfs/dbraw/zinc/05/25/63/524052563.db2.gz GVFRUMRIYNRHFV-NRFANRHFSA-N 1 2 424.497 3.143 50 30 HGEALO COc1cccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2ccc(C)o2)c1 ZINC000005409135 557651852 /nfs/dbraw/zinc/65/18/52/557651852.db2.gz AADUYNBUHAWUCA-HXUWFJFHSA-N 1 2 421.453 3.462 50 30 HGEALO CC[C@@H]1C2=C(CC(C)(C)CC2=O)Nc2ccccc2N1CC(=O)N1CC[NH+](C)CC1 ZINC000020019532 558320955 /nfs/dbraw/zinc/32/09/55/558320955.db2.gz FPHNUPHAQKHGJL-LJQANCHMSA-N 1 2 410.562 3.114 50 30 HGEALO O=C1C[C@H](SC(Nc2ccccc2)=[NH+]CCCO)C(=O)N1c1cccc(Cl)c1 ZINC000013003084 558501060 /nfs/dbraw/zinc/50/10/60/558501060.db2.gz QEWPCIQPGOZBED-KRWDZBQOSA-N 1 2 417.918 3.365 50 30 HGEALO [NH2+]=C(Cn1c2ccccc2nc1C(F)(F)F)NOC(=O)c1cccc([N+](=O)[O-])c1 ZINC000013640633 558555310 /nfs/dbraw/zinc/55/53/10/558555310.db2.gz BYISVGAAZMSPHZ-UHFFFAOYSA-N 1 2 407.308 3.093 50 30 HGEALO C#CCN(C[C@H]1CCCO1)C(=O)NC[C@H](c1c(F)cccc1Cl)[NH+]1CCCC1 ZINC000072268215 558672093 /nfs/dbraw/zinc/67/20/93/558672093.db2.gz DHVTYPZEQOZJHK-VQIMIIECSA-N 1 2 407.917 3.440 50 30 HGEALO C#CCN(C[C@@H]1CCCO1)C(=O)NC[C@@H](c1c(F)cccc1Cl)[NH+]1CCCC1 ZINC000072268212 558672106 /nfs/dbraw/zinc/67/21/06/558672106.db2.gz DHVTYPZEQOZJHK-LPHOPBHVSA-N 1 2 407.917 3.440 50 30 HGEALO CCc1ccc(C(=O)N=C(NCC[NH+]2CCOCC2)Nc2ccccc2CC)cc1 ZINC000046134448 568429833 /nfs/dbraw/zinc/42/98/33/568429833.db2.gz ASJLDQBOHXCCBN-UHFFFAOYSA-N 1 2 408.546 3.342 50 30 HGEALO CC(C)c1cccc(NC(=NC(=O)c2cccc(F)c2)NCC[NH+]2CCOCC2)c1 ZINC000046140730 568430236 /nfs/dbraw/zinc/43/02/36/568430236.db2.gz MHRITCWJWSWZJT-UHFFFAOYSA-N 1 2 412.509 3.479 50 30 HGEALO C[NH+](C)CCN1C(=O)C(O)=C(C(=O)c2cc(Cl)ccc2O)[C@@H]1c1ccccc1F ZINC000020309155 568598180 /nfs/dbraw/zinc/59/81/80/568598180.db2.gz DURKYYMSUNESTG-SFHVURJKSA-N 1 2 418.852 3.325 50 30 HGEALO CC(=O)c1ccc(OCCCC(=O)N2CC[NH+](Cc3ccc(C#N)cc3)CC2)cc1 ZINC000025637697 568867050 /nfs/dbraw/zinc/86/70/50/568867050.db2.gz LEVIPCNEDJNYNB-UHFFFAOYSA-N 1 2 405.498 3.264 50 30 HGEALO CCc1ccc(NC(=NC(=O)c2ccc(C)c(C)c2)NCC[NH+]2CCOCC2)cc1 ZINC000046140738 568931273 /nfs/dbraw/zinc/93/12/73/568931273.db2.gz GMDSXDYLOXLPQP-UHFFFAOYSA-N 1 2 408.546 3.396 50 30 HGEALO Cc1ccc(N(CCC#N)C(=O)CN2CCN(c3cc(C)[nH+]c(C(C)C)n3)CC2)cc1 ZINC000012778139 568955977 /nfs/dbraw/zinc/95/59/77/568955977.db2.gz CVNGJEYWHVTCKT-UHFFFAOYSA-N 1 2 420.561 3.286 50 30 HGEALO C=CCOC(=O)c1sc(NC(=O)C[N@@H+]2CCC[C@H](C)C2)c(C(=O)OCC)c1C ZINC000006049399 568983772 /nfs/dbraw/zinc/98/37/72/568983772.db2.gz DICRCIZQCNEXPZ-ZDUSSCGKSA-N 1 2 408.520 3.246 50 30 HGEALO C=CCOC(=O)c1sc(NC(=O)C[N@H+]2CCC[C@H](C)C2)c(C(=O)OCC)c1C ZINC000006049399 568983774 /nfs/dbraw/zinc/98/37/74/568983774.db2.gz DICRCIZQCNEXPZ-ZDUSSCGKSA-N 1 2 408.520 3.246 50 30 HGEALO C[C@H]1C[N@H+](Cc2ccccn2)CCN1C(=O)c1ccc(COc2ccccc2C#N)o1 ZINC000170597684 569242284 /nfs/dbraw/zinc/24/22/84/569242284.db2.gz GFCOXSXOJXXWEK-SFHVURJKSA-N 1 2 416.481 3.472 50 30 HGEALO C[C@H]1C[N@@H+](Cc2ccccn2)CCN1C(=O)c1ccc(COc2ccccc2C#N)o1 ZINC000170597684 569242285 /nfs/dbraw/zinc/24/22/85/569242285.db2.gz GFCOXSXOJXXWEK-SFHVURJKSA-N 1 2 416.481 3.472 50 30 HGEALO C=CC[NH+]1CCN(C(=O)c2csc(NC(=O)c3cccc(C(F)(F)F)c3)n2)CC1 ZINC000040355586 518866065 /nfs/dbraw/zinc/86/60/65/518866065.db2.gz KERVMJQOSMEWCP-UHFFFAOYSA-N 1 2 424.448 3.358 50 30 HGEALO CCCNC(=O)COc1coc(C[NH+]2CCN(c3cccc(Cl)c3)CC2)cc1=O ZINC000056949918 521659444 /nfs/dbraw/zinc/65/94/44/521659444.db2.gz ZQYJTVKXCLSGSP-UHFFFAOYSA-N 1 2 419.909 3.361 50 30 HGEALO CCOc1cc(C(=O)ONC(=[NH2+])c2ccc([N+](=O)[O-])cc2)cc(OCC)c1OCC ZINC000004907008 557611940 /nfs/dbraw/zinc/61/19/40/557611940.db2.gz STKSUACIVCKWDE-UHFFFAOYSA-N 1 2 417.418 3.268 50 30 HGEALO C[NH+](C)CCCN1C(=O)C(O)=C(C(=O)c2cc(Cl)ccc2O)[C@@H]1c1ccco1 ZINC000020309236 558354841 /nfs/dbraw/zinc/35/48/41/558354841.db2.gz AWODWEVRYCHZFM-KRWDZBQOSA-N 1 2 404.850 3.169 50 30 HGEALO C[C@@H](C(=O)Nc1ccc(C#N)c(Cl)c1)[NH+]1CCC(NC(=O)c2ccccc2)CC1 ZINC000011101584 558781929 /nfs/dbraw/zinc/78/19/29/558781929.db2.gz MDQFPCLBFOUUKX-HNNXBMFYSA-N 1 2 410.905 3.433 50 30 HGEALO Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2ccncc2)cc1 ZINC000017057217 558813395 /nfs/dbraw/zinc/81/33/95/558813395.db2.gz LIWVIRLGSYZCBH-FQEVSTJZSA-N 1 2 402.454 3.255 50 30 HGEALO COCC[NH+]=C1Nc2ccccc2N[C@@]12CCCN(C(=O)Cc1ccccc1F)C2 ZINC000097137782 558996583 /nfs/dbraw/zinc/99/65/83/558996583.db2.gz BXCBFQUPFDLMKA-HSZRJFAPSA-N 1 2 410.493 3.312 50 30 HGEALO COCC[NH+]=C1Nc2ccccc2N[C@@]12CCCN(C(=O)Cc1cccc(OC)c1)C2 ZINC000097151788 558997472 /nfs/dbraw/zinc/99/74/72/558997472.db2.gz DOWLULJTKIFYID-XMMPIXPASA-N 1 2 422.529 3.181 50 30 HGEALO CCOC(=O)c1c(C)oc2c1/C(=C/NCCC[NH+]1CCOCC1)C(=O)c1ccccc1-2 ZINC000100859189 560760274 /nfs/dbraw/zinc/76/02/74/560760274.db2.gz LKOZWDCWBQFSNI-CYVLTUHYSA-N 1 2 424.497 3.281 50 30 HGEALO CCc1ccc(C(=O)N=C(NCC[NH+]2CCOCC2)Nc2ccc(C)c(C)c2)cc1 ZINC000046133831 568429700 /nfs/dbraw/zinc/42/97/00/568429700.db2.gz CMYBNVSNELWVAG-UHFFFAOYSA-N 1 2 408.546 3.396 50 30 HGEALO COc1ccc(OC)c(/C=C/C(=O)c2c3c(c(OC)c4c2CC[N@H+](C)C4)OCO3)c1 ZINC000020112981 568589018 /nfs/dbraw/zinc/58/90/18/568589018.db2.gz DYKUMLUGQABQSQ-FNORWQNLSA-N 1 2 411.454 3.325 50 30 biogenic HGEALO COc1ccc(OC)c(/C=C/C(=O)c2c3c(c(OC)c4c2CC[N@@H+](C)C4)OCO3)c1 ZINC000020112981 568589020 /nfs/dbraw/zinc/58/90/20/568589020.db2.gz DYKUMLUGQABQSQ-FNORWQNLSA-N 1 2 411.454 3.325 50 30 biogenic HGEALO CCc1ccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc1 ZINC000020130254 568589720 /nfs/dbraw/zinc/58/97/20/568589720.db2.gz GVFRUMRIYNRHFV-OAQYLSRUSA-N 1 2 424.497 3.143 50 30 HGEALO Cc1cc(C(=O)N2CC[C@@]3(C2)[NH2+]Cc2ccccc2NC3=NCc2ccccc2)[nH]n1 ZINC000097112387 568714306 /nfs/dbraw/zinc/71/43/06/568714306.db2.gz AFIYAKCAJSOLCS-DEOSSOPVSA-N 1 2 414.513 3.117 50 30 HGEALO Cc1cc(C(=O)N2CC[C@@]3(C2)[NH2+]Cc2ccccc2NC3=NCc2ccccc2)n[nH]1 ZINC000097112387 568714310 /nfs/dbraw/zinc/71/43/10/568714310.db2.gz AFIYAKCAJSOLCS-DEOSSOPVSA-N 1 2 414.513 3.117 50 30 HGEALO Cc1ccc(C)c(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@H]2c2ccco2)c1 ZINC000019137722 568852542 /nfs/dbraw/zinc/85/25/42/568852542.db2.gz ZZXDEMANUIUDPF-NRFANRHFSA-N 1 2 424.497 3.197 50 30 HGEALO N#Cc1ccc(Cn2c[nH+]cc2CN2CCN(c3cccc(Cl)c3)C(=O)C2)cc1 ZINC000053070632 568928243 /nfs/dbraw/zinc/92/82/43/568928243.db2.gz JNUGFGAVPBYSHF-UHFFFAOYSA-N 1 2 405.889 3.305 50 30 in-vivo HGEALO CN([C@@H](c1[nH+]ccn1C)c1ccc(Cl)cc1)S(=O)(=O)c1ccccc1C#N ZINC000015524874 568944869 /nfs/dbraw/zinc/94/48/69/568944869.db2.gz FDGRZADVKWLDED-GOSISDBHSA-N 1 2 400.891 3.355 50 30 HGEALO Cc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc1 ZINC000019898758 569009574 /nfs/dbraw/zinc/00/95/74/569009574.db2.gz BBYWNYDXCCZOBJ-JOCHJYFZSA-N 1 2 420.509 3.296 50 30 HGEALO COc1ccc(C[N@H+](C)CC(=O)Nc2ccc(C#N)c(Cl)c2)c(OC)c1OC ZINC000013056778 569408070 /nfs/dbraw/zinc/40/80/70/569408070.db2.gz DZJXNPNVEFDGJV-UHFFFAOYSA-N 1 2 403.866 3.308 50 30 HGEALO COc1ccc(C[N@@H+](C)CC(=O)Nc2ccc(C#N)c(Cl)c2)c(OC)c1OC ZINC000013056778 569408072 /nfs/dbraw/zinc/40/80/72/569408072.db2.gz DZJXNPNVEFDGJV-UHFFFAOYSA-N 1 2 403.866 3.308 50 30 HGEALO N#Cc1nc(C2CC2)oc1N1CC[NH+](C[C@H](O)c2ccc(OC(F)(F)F)cc2)CC1 ZINC000040154043 571201261 /nfs/dbraw/zinc/20/12/61/571201261.db2.gz ROCFKQVRAYMJPW-KRWDZBQOSA-N 1 2 422.407 3.178 50 30 HGEALO C=CCN1C(=O)[C@H]([C@@H](C)CC)[NH2+]C12CCN(C(=S)Nc1ccccc1F)CC2 ZINC000036029039 518847566 /nfs/dbraw/zinc/84/75/66/518847566.db2.gz XVEQQBCZEHFSMY-YJBOKZPZSA-N 1 2 404.555 3.347 50 30 HGEALO CC[NH+]1CCN(Cc2c3c(ccc2O)C(=O)/C(=C/c2ccc(OC)c(OC)c2)O3)CC1 ZINC000020624785 521686957 /nfs/dbraw/zinc/68/69/57/521686957.db2.gz YRAFPJKURKLCAK-HMAPJEAMSA-N 1 2 424.497 3.163 50 30 HGEALO O=C(C1=C(O)C(=O)N(CCCn2cc[nH+]c2)[C@H]1c1ccncc1)c1ccc(F)cc1 ZINC000008914059 557813894 /nfs/dbraw/zinc/81/38/94/557813894.db2.gz ONDIYYUARWZQFQ-IBGZPJMESA-N 1 2 406.417 3.086 50 30 HGEALO N#Cc1ccsc1NC(=O)CC[NH+]1CCN(Cc2nc3ccccc3s2)CC1 ZINC000022774226 557818321 /nfs/dbraw/zinc/81/83/21/557818321.db2.gz PGDFRERXTZREKI-UHFFFAOYSA-N 1 2 411.556 3.376 50 30 HGEALO O=C1/C(=N\NC(=S)Nc2ccc(F)cc2)c2ccccc2N1C[NH+]1CCCCC1 ZINC000020437644 558363175 /nfs/dbraw/zinc/36/31/75/558363175.db2.gz DKODWRRMJKHXMG-CLCOLTQESA-N 1 2 411.506 3.306 50 30 HGEALO O=C(C1=C(O)C(=O)N(CCCn2cc[nH+]c2)[C@H]1c1ccccn1)c1ccc(F)cc1 ZINC000013110885 558515287 /nfs/dbraw/zinc/51/52/87/558515287.db2.gz DWGHXWMOPDZXGE-IBGZPJMESA-N 1 2 406.417 3.086 50 30 HGEALO Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2ccncc2)cc1F ZINC000016732938 558802433 /nfs/dbraw/zinc/80/24/33/558802433.db2.gz UHHPIQSJFVSXCZ-HXUWFJFHSA-N 1 2 420.444 3.394 50 30 HGEALO CCN(CC)c1ccc(/C=[NH+]/N(CCC#N)C2=NS(=O)(=O)c3ccccc32)cc1 ZINC000004677143 558889362 /nfs/dbraw/zinc/88/93/62/558889362.db2.gz SZRAKWLEDYSUQZ-XQNSMLJCSA-N 1 2 409.515 3.231 50 30 HGEALO Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2cccnc2)cc1 ZINC000102507211 560812845 /nfs/dbraw/zinc/81/28/45/560812845.db2.gz MRRYMIIIVVBQDJ-YDJIHCHBSA-N 1 2 402.454 3.099 50 30 HGEALO O=C(C1=C(O)C(=O)N(CCCn2cc[nH+]c2)[C@H]1c1cccnc1)c1ccc(Cl)cc1 ZINC000102863435 560832452 /nfs/dbraw/zinc/83/24/52/560832452.db2.gz MFUSNNJCYYXSIS-WOOAAIBNSA-N 1 2 422.872 3.444 50 30 HGEALO COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000104215919 560849483 /nfs/dbraw/zinc/84/94/83/560849483.db2.gz WPTDPWMPDXYIND-JBCNATCCSA-N 1 2 417.465 3.404 50 30 HGEALO COc1ccc([C@@H]2C(C(=O)c3ccccc3)C(=O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000104215919 560849485 /nfs/dbraw/zinc/84/94/85/560849485.db2.gz WPTDPWMPDXYIND-JBCNATCCSA-N 1 2 417.465 3.404 50 30 HGEALO CCOc1ccc(C(=O)N=C(NCC[NH+]2CCOCC2)Nc2ccc(C)cc2C)cc1 ZINC000046134018 568429760 /nfs/dbraw/zinc/42/97/60/568429760.db2.gz ISYGNZVCOHAGOC-UHFFFAOYSA-N 1 2 424.545 3.232 50 30 HGEALO O=C(N=C(NCC[NH+]1CCOCC1)Nc1ccc(F)cc1)c1ccc(Cl)cc1 ZINC000046134836 568430050 /nfs/dbraw/zinc/43/00/50/568430050.db2.gz DJRULUQMANOUQW-UHFFFAOYSA-N 1 2 404.873 3.009 50 30 HGEALO N#CCCN(Cc1ccco1)C(=O)CSc1[nH+]cnc2c1cnn2-c1ccccc1 ZINC000009909223 569251650 /nfs/dbraw/zinc/25/16/50/569251650.db2.gz DBYWMXSZYIMQQO-UHFFFAOYSA-N 1 2 418.482 3.443 50 30 HGEALO CC(C)(O)C#Cc1ccc(CN2CC[N@H+](Cc3ccc(F)cc3)[C@@H](CCO)C2)cc1 ZINC000022919891 519330813 /nfs/dbraw/zinc/33/08/13/519330813.db2.gz TZJJEOZLNGQEHO-DEOSSOPVSA-N 1 2 410.533 3.017 50 30 HGEALO CC(C)(O)C#Cc1ccc(CN2CC[N@@H+](Cc3ccc(F)cc3)[C@@H](CCO)C2)cc1 ZINC000022919891 519330818 /nfs/dbraw/zinc/33/08/18/519330818.db2.gz TZJJEOZLNGQEHO-DEOSSOPVSA-N 1 2 410.533 3.017 50 30 HGEALO CC[NH+]1CCN(Cc2c3c(ccc2O)C(=O)/C(=C/c2cc(OC)ccc2OC)O3)CC1 ZINC000020624295 521687143 /nfs/dbraw/zinc/68/71/43/521687143.db2.gz KWEDCTNZLJFQDZ-HMAPJEAMSA-N 1 2 424.497 3.163 50 30 HGEALO C[NH+]1CCN(N=CC2C(=O)N(c3nc4ccccc4s3)N=C2c2ccccc2)CC1 ZINC000020567726 523866634 /nfs/dbraw/zinc/86/66/34/523866634.db2.gz RSUPKLICGZCQHS-HZHRSRAPSA-N 1 2 418.526 3.436 50 30 HGEALO COc1cccc(/C=C2\Oc3c(c(C)cc(O)c3CN3CC[NH+](C)CC3)C2=O)c1OC ZINC000020588522 525765447 /nfs/dbraw/zinc/76/54/47/525765447.db2.gz WJWNIXXFVRYMRJ-MOSHPQCFSA-N 1 2 424.497 3.081 50 30 HGEALO CCn1nc(C)cc1C(=O)ONC(=[NH2+])COc1ccc(C2SCCS2)cc1 ZINC000006451380 557703082 /nfs/dbraw/zinc/70/30/82/557703082.db2.gz CGVXUQAUBUZPRR-UHFFFAOYSA-N 1 2 406.533 3.198 50 30 HGEALO O=C(C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@H]1c1ccccc1)c1ccc(F)cc1 ZINC000020025069 558322260 /nfs/dbraw/zinc/32/22/60/558322260.db2.gz DAUXUSPIJWCNTO-NRFANRHFSA-N 1 2 424.472 3.126 50 30 HGEALO Cc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc1 ZINC000005490712 560597423 /nfs/dbraw/zinc/59/74/23/560597423.db2.gz YAJRKBWQTXINPW-MOBKVPTQSA-N 1 2 420.509 3.139 50 30 HGEALO Cc1ccc(C)c(NC(=NC(=O)c2ccc(C)c(C)c2)NCC[NH+]2CCOCC2)c1 ZINC000046134029 568429717 /nfs/dbraw/zinc/42/97/17/568429717.db2.gz RDWCLLULIMTMLC-UHFFFAOYSA-N 1 2 408.546 3.450 50 30 HGEALO CCc1cccc(NC(=NC(=O)c2ccc(C)c(C)c2)NCC[NH+]2CCOCC2)c1 ZINC000046134284 568429884 /nfs/dbraw/zinc/42/98/84/568429884.db2.gz CHDZTKIHQFUOFQ-UHFFFAOYSA-N 1 2 408.546 3.396 50 30 HGEALO CCOc1cc(C=O)ccc1OCC#C[C@@H]1c2c(cc3c(c2OC)OCO3)CC[N@H+]1C ZINC000020113744 568589157 /nfs/dbraw/zinc/58/91/57/568589157.db2.gz GXOJLZMYHAATTJ-GOSISDBHSA-N 1 2 423.465 3.247 50 30 biogenic HGEALO CCOc1cc(C=O)ccc1OCC#C[C@@H]1c2c(cc3c(c2OC)OCO3)CC[N@@H+]1C ZINC000020113744 568589159 /nfs/dbraw/zinc/58/91/59/568589159.db2.gz GXOJLZMYHAATTJ-GOSISDBHSA-N 1 2 423.465 3.247 50 30 biogenic HGEALO Cc1cc(N2CCN(CC(=O)N(CCC#N)c3ccccc3F)CC2)nc(C(C)C)[nH+]1 ZINC000012768556 568949824 /nfs/dbraw/zinc/94/98/24/568949824.db2.gz UAOZOLZCIJFXPQ-UHFFFAOYSA-N 1 2 424.524 3.116 50 30 HGEALO CCN(CC)c1ccc(C=[NH+]NC(N)=N[N+](=O)[O-])c(OCc2ccc(Cl)cc2)c1 ZINC000006205307 569032981 /nfs/dbraw/zinc/03/29/81/569032981.db2.gz ZJUQZOIHJNWCAU-WSDLNYQXSA-N 1 2 418.885 3.195 50 30 HGEALO CCOC(=O)c1c(N=Cc2cc([N+](=O)[O-])cc(OC)c2O)sc2c1CC[N@H+](C)C2 ZINC000252680122 569319942 /nfs/dbraw/zinc/31/99/42/569319942.db2.gz WDWARICSDFMDCS-UHFFFAOYSA-N 1 2 419.459 3.286 50 30 HGEALO CCOC(=O)c1c(N=Cc2cc([N+](=O)[O-])cc(OC)c2O)sc2c1CC[N@@H+](C)C2 ZINC000252680122 569319943 /nfs/dbraw/zinc/31/99/43/569319943.db2.gz WDWARICSDFMDCS-UHFFFAOYSA-N 1 2 419.459 3.286 50 30 HGEALO C=CCO[C@H](C[NH+]1CCN(C(=O)c2cccnc2Cl)CC1)c1cccc(OC)c1 ZINC000022631491 519000672 /nfs/dbraw/zinc/00/06/72/519000672.db2.gz FTPUSTCZBYYHTI-HXUWFJFHSA-N 1 2 415.921 3.445 50 30 HGEALO C=CCc1cc(CN2CC[NH+](CCOc3ccc(OC)cc3)CC2)c(O)c(OC)c1 ZINC000022912126 519129840 /nfs/dbraw/zinc/12/98/40/519129840.db2.gz JQGDBRIMTZBYSY-UHFFFAOYSA-N 1 2 412.530 3.335 50 30 HGEALO N#Cc1ccc(C[NH+]2CCN(CC(=O)N(Cc3ccccc3F)C3CC3)CC2)cc1 ZINC000022808130 557825132 /nfs/dbraw/zinc/82/51/32/557825132.db2.gz ILSNRINYLUAGQV-UHFFFAOYSA-N 1 2 406.505 3.006 50 30 HGEALO N#Cc1ccc(CN2CC[NH+](CC(=O)N(Cc3ccccc3F)C3CC3)CC2)cc1 ZINC000022808130 557825133 /nfs/dbraw/zinc/82/51/33/557825133.db2.gz ILSNRINYLUAGQV-UHFFFAOYSA-N 1 2 406.505 3.006 50 30 HGEALO CC(C)[N@@H+]1CCc2c(C#N)c(NC(=O)CCS(=O)(=O)c3ccccc3)sc2C1 ZINC000004325568 557857030 /nfs/dbraw/zinc/85/70/30/557857030.db2.gz KJKOYFZYQFMJMM-UHFFFAOYSA-N 1 2 417.556 3.189 50 30 HGEALO CC(C)[N@H+]1CCc2c(C#N)c(NC(=O)CCS(=O)(=O)c3ccccc3)sc2C1 ZINC000004325568 557857032 /nfs/dbraw/zinc/85/70/32/557857032.db2.gz KJKOYFZYQFMJMM-UHFFFAOYSA-N 1 2 417.556 3.189 50 30 HGEALO Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2ccncc2)cc1 ZINC000017057214 558813392 /nfs/dbraw/zinc/81/33/92/558813392.db2.gz LIWVIRLGSYZCBH-HXUWFJFHSA-N 1 2 402.454 3.255 50 30 HGEALO COCC[NH+]=C1Nc2ccccc2N[C@@]12CCCN(C(=O)COc1ccccc1C)C2 ZINC000097125367 558995964 /nfs/dbraw/zinc/99/59/64/558995964.db2.gz QHAPLLBZAOFKAC-XMMPIXPASA-N 1 2 422.529 3.318 50 30 HGEALO CC[NH+](CC)c1ccc(N2/C(=N/C(=O)CC(C)C)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1 ZINC000005373718 560574535 /nfs/dbraw/zinc/57/45/35/560574535.db2.gz PMRRWQZGQQSGOI-ZEYQEJGOSA-N 1 2 423.604 3.180 50 30 HGEALO CCc1ccc(C(=O)N=C(NCC[NH+]2CCOCC2)Nc2ccc(C)cc2C)cc1 ZINC000046133998 568429736 /nfs/dbraw/zinc/42/97/36/568429736.db2.gz NIOUPERFXCCQCB-UHFFFAOYSA-N 1 2 408.546 3.396 50 30 HGEALO COc1ccc(/C(C[C@@H]2c3c(cc4c(c3OC)OCO4)CC[N@H+]2C)=N\O)c(OC)c1 ZINC000020111835 568588717 /nfs/dbraw/zinc/58/87/17/568588717.db2.gz RLPIQCAIYXUYPA-CXJVOSNZSA-N 1 2 414.458 3.239 50 30 biogenic HGEALO COc1ccc(/C(C[C@@H]2c3c(cc4c(c3OC)OCO4)CC[N@@H+]2C)=N\O)c(OC)c1 ZINC000020111835 568588719 /nfs/dbraw/zinc/58/87/19/568588719.db2.gz RLPIQCAIYXUYPA-CXJVOSNZSA-N 1 2 414.458 3.239 50 30 biogenic HGEALO C[NH+]1CCN(NC(=S)N=[P@](c2ccccc2)(N2CCOCC2)C(C)(C)C)CC1 ZINC000025197681 568758936 /nfs/dbraw/zinc/75/89/36/568758936.db2.gz QCAGZLBBCMQPQW-HHHXNRCGSA-N 1 2 423.567 3.007 50 30 HGEALO C[C@@H](C(=O)Nc1cccc(C#N)c1)[NH+]1CCN(c2ccc(C(F)(F)F)cn2)CC1 ZINC000031309933 568922754 /nfs/dbraw/zinc/92/27/54/568922754.db2.gz RQVUREYUEYQQJH-AWEZNQCLSA-N 1 2 403.408 3.121 50 30 HGEALO O=C(C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@H]1c1ccccc1F)c1ccccc1 ZINC000001464345 568989807 /nfs/dbraw/zinc/98/98/07/568989807.db2.gz OPQVAMNUXUEJPT-NRFANRHFSA-N 1 2 424.472 3.126 50 30 HGEALO CCCCCCCCn1c(C[N@@H+]2CCCC[C@@H]2C)nc2c1c(=O)n(C)c(=O)n2C ZINC000001863446 569056719 /nfs/dbraw/zinc/05/67/19/569056719.db2.gz POJYIYKYVWCIQN-KRWDZBQOSA-N 1 2 403.571 3.169 50 30 HGEALO CCCCCCCCn1c(C[N@H+]2CCCC[C@@H]2C)nc2c1c(=O)n(C)c(=O)n2C ZINC000001863446 569056720 /nfs/dbraw/zinc/05/67/20/569056720.db2.gz POJYIYKYVWCIQN-KRWDZBQOSA-N 1 2 403.571 3.169 50 30 HGEALO CCOc1ccc(N2C(=O)C[C@H](SC(Nc3cccc(OC)c3)=[NH+]C)C2=O)cc1 ZINC000013151781 569211687 /nfs/dbraw/zinc/21/16/87/569211687.db2.gz JCAVIWZGDHHQDH-SFHVURJKSA-N 1 2 413.499 3.366 50 30 HGEALO CC[N@H+](CCCNC(=O)C1=NN(c2ccc(F)cc2)C(=O)CC1=O)c1ccccc1 ZINC000328589815 569414845 /nfs/dbraw/zinc/41/48/45/569414845.db2.gz IJMGOQFBHYESDS-UHFFFAOYSA-N 1 2 410.449 3.361 50 30 HGEALO CC[N@@H+](CCCNC(=O)C1=NN(c2ccc(F)cc2)C(=O)CC1=O)c1ccccc1 ZINC000328589815 569414846 /nfs/dbraw/zinc/41/48/46/569414846.db2.gz IJMGOQFBHYESDS-UHFFFAOYSA-N 1 2 410.449 3.361 50 30 HGEALO C=CC[N@@H+](Cc1nc2sc(C)c(C)c2c(=O)[nH]1)C[C@H](O)COc1ccccc1C ZINC000036207063 518800360 /nfs/dbraw/zinc/80/03/60/518800360.db2.gz HEKUVKYMFACJER-KRWDZBQOSA-N 1 2 413.543 3.338 50 30 HGEALO C=CC[N@H+](Cc1nc2sc(C)c(C)c2c(=O)[nH]1)C[C@H](O)COc1ccccc1C ZINC000036207063 518800366 /nfs/dbraw/zinc/80/03/66/518800366.db2.gz HEKUVKYMFACJER-KRWDZBQOSA-N 1 2 413.543 3.338 50 30 HGEALO C=CCN1C(=O)[C@@H]([C@H](C)CC)[NH2+]C12CCN(C(=S)Nc1ccccc1F)CC2 ZINC000036029036 518844439 /nfs/dbraw/zinc/84/44/39/518844439.db2.gz XVEQQBCZEHFSMY-CRAIPNDOSA-N 1 2 404.555 3.347 50 30 HGEALO C=CCN1C(=O)[C@H]([C@H](C)CC)[NH2+]C12CCN(C(=S)Nc1ccccc1F)CC2 ZINC000036029038 518847815 /nfs/dbraw/zinc/84/78/15/518847815.db2.gz XVEQQBCZEHFSMY-QAPCUYQASA-N 1 2 404.555 3.347 50 30 HGEALO COC(=O)[C@@H](C#N)c1nc2ccccc2nc1N[C@H](c1[nH+]ccn1C)c1ccccc1 ZINC000022261283 523477394 /nfs/dbraw/zinc/47/73/94/523477394.db2.gz IAHZRIUFYQHIOW-LPHOPBHVSA-N 1 2 412.453 3.345 50 30 HGEALO Cc1cc(N2CCN(CC(=O)Nc3sc4c(c3C#N)CCC4)CC2)nc(C(C)C)[nH+]1 ZINC000036386918 525081423 /nfs/dbraw/zinc/08/14/23/525081423.db2.gz DIWHVTDQXWLZRP-UHFFFAOYSA-N 1 2 424.574 3.091 50 30 HGEALO COc1ccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000001470347 557269103 /nfs/dbraw/zinc/26/91/03/557269103.db2.gz UMEVOVKGJMDLOX-LJQANCHMSA-N 1 2 407.426 3.153 50 30 HGEALO COCC[NH+]=C1Nc2ccccc2N[C@]12CCCN(C(=O)COc1ccccc1C)C2 ZINC000097125370 558995975 /nfs/dbraw/zinc/99/59/75/558995975.db2.gz QHAPLLBZAOFKAC-DEOSSOPVSA-N 1 2 422.529 3.318 50 30 HGEALO COc1cccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2cccs2)c1 ZINC000102540771 560814304 /nfs/dbraw/zinc/81/43/04/560814304.db2.gz ZJBVKNYYQPEMDC-WOOAAIBNSA-N 1 2 423.494 3.465 50 30 HGEALO Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2ccco2)s1 ZINC000102752318 560825757 /nfs/dbraw/zinc/82/57/57/560825757.db2.gz XGSDRRRZVRWWOM-IBOXJLQUSA-N 1 2 412.471 3.061 50 30 HGEALO COc1cccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2ccc(C)o2)c1 ZINC000102928717 560834735 /nfs/dbraw/zinc/83/47/35/560834735.db2.gz FLGRHKODIOTUGV-NHFXJNLRSA-N 1 2 421.453 3.305 50 30 HGEALO N#Cc1ccccc1NC(=O)C(=O)NC[C@@H](c1ccco1)[N@@H+]1CCc2ccccc2C1 ZINC000022907427 568415783 /nfs/dbraw/zinc/41/57/83/568415783.db2.gz LWOBBEWIKZVFFJ-NRFANRHFSA-N 1 2 414.465 3.006 50 30 HGEALO N#Cc1ccccc1NC(=O)C(=O)NC[C@@H](c1ccco1)[N@H+]1CCc2ccccc2C1 ZINC000022907427 568415784 /nfs/dbraw/zinc/41/57/84/568415784.db2.gz LWOBBEWIKZVFFJ-NRFANRHFSA-N 1 2 414.465 3.006 50 30 HGEALO Cc1ccccc1NC(=NC(=O)c1ccc(Cl)cc1)NCC[NH+]1CCOCC1 ZINC000046133603 568429664 /nfs/dbraw/zinc/42/96/64/568429664.db2.gz QELVDYMCTJNMDE-UHFFFAOYSA-N 1 2 400.910 3.179 50 30 HGEALO CCOc1ccc(C(=O)N=C(NCC[NH+]2CCOCC2)Nc2ccc(C)c(C)c2)cc1 ZINC000046133849 568429721 /nfs/dbraw/zinc/42/97/21/568429721.db2.gz SVDZISZMKNSGMX-UHFFFAOYSA-N 1 2 424.545 3.232 50 30 HGEALO Cc1cc(C)cc(NC(=NC(=O)c2ccc(F)c(F)c2)NCC[NH+]2CCOCC2)c1 ZINC000046134553 568429896 /nfs/dbraw/zinc/42/98/96/568429896.db2.gz IDORHDFPNANNKC-UHFFFAOYSA-N 1 2 416.472 3.112 50 30 HGEALO CC[NH+]1CCN(Cc2c3c(ccc2O)C(=O)/C(=C/c2cccc([N+](=O)[O-])c2)O3)CC1 ZINC000020517758 568624078 /nfs/dbraw/zinc/62/40/78/568624078.db2.gz VTHREVSKWPCIHI-MOSHPQCFSA-N 1 2 409.442 3.054 50 30 HGEALO COCC[NH+](CCOC)Cc1c2c(ccc1O)C(=O)/C(=C/c1ccccc1OC)O2 ZINC000020517735 568624117 /nfs/dbraw/zinc/62/41/17/568624117.db2.gz YRUXXRRBDJWRNH-STZFKDTASA-N 1 2 413.470 3.112 50 30 HGEALO CCCN(CCC)C(=O)CCCC(=O)N1CC[N@H+](Cc2ccc(C#N)cc2)C[C@@H]1C ZINC000225699084 568779138 /nfs/dbraw/zinc/77/91/38/568779138.db2.gz PAVPFFKZYNRDFK-FQEVSTJZSA-N 1 2 412.578 3.410 50 30 HGEALO CCCN(CCC)C(=O)CCCC(=O)N1CC[N@@H+](Cc2ccc(C#N)cc2)C[C@@H]1C ZINC000225699084 568779140 /nfs/dbraw/zinc/77/91/40/568779140.db2.gz PAVPFFKZYNRDFK-FQEVSTJZSA-N 1 2 412.578 3.410 50 30 HGEALO Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)Nc1nc(C[N@H+]2CCC[C@H](C)C2)cs1 ZINC000012786989 568960358 /nfs/dbraw/zinc/96/03/58/568960358.db2.gz NPELUTYHFJMHII-ZDUSSCGKSA-N 1 2 413.547 3.123 50 30 HGEALO Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)Nc1nc(C[N@@H+]2CCC[C@H](C)C2)cs1 ZINC000012786989 568960359 /nfs/dbraw/zinc/96/03/59/568960359.db2.gz NPELUTYHFJMHII-ZDUSSCGKSA-N 1 2 413.547 3.123 50 30 HGEALO Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2ccco2)s1 ZINC000006473826 569058165 /nfs/dbraw/zinc/05/81/65/569058165.db2.gz HDDUDHJKTINOGL-INIZCTEOSA-N 1 2 412.471 3.218 50 30 HGEALO O=C(c1ccco1)C1=C(O)C(=O)N(CCCn2cc[nH+]c2)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000085396756 569071872 /nfs/dbraw/zinc/07/18/72/569071872.db2.gz WJXGOOOFOTVBNI-SFHVURJKSA-N 1 2 422.397 3.053 50 30 HGEALO C[C@H]1C[N@H+](Cc2ccc(C#N)cc2)CCN1S(=O)(=O)c1ccccc1C(F)(F)F ZINC000170596377 569241902 /nfs/dbraw/zinc/24/19/02/569241902.db2.gz HDOSYAIZTQHEGO-HNNXBMFYSA-N 1 2 423.460 3.472 50 30 HGEALO C[C@H]1C[N@@H+](Cc2ccc(C#N)cc2)CCN1S(=O)(=O)c1ccccc1C(F)(F)F ZINC000170596377 569241904 /nfs/dbraw/zinc/24/19/04/569241904.db2.gz HDOSYAIZTQHEGO-HNNXBMFYSA-N 1 2 423.460 3.472 50 30 HGEALO Cc1c(C)n(Cc2ccco2)c(NC(=O)C[N@@H+](C)Cc2ccc3c(c2)OCO3)c1C#N ZINC000007641677 569298278 /nfs/dbraw/zinc/29/82/78/569298278.db2.gz NCPLYEVSWGFUGC-UHFFFAOYSA-N 1 2 420.469 3.417 50 30 HGEALO Cc1c(C)n(Cc2ccco2)c(NC(=O)C[N@H+](C)Cc2ccc3c(c2)OCO3)c1C#N ZINC000007641677 569298280 /nfs/dbraw/zinc/29/82/80/569298280.db2.gz NCPLYEVSWGFUGC-UHFFFAOYSA-N 1 2 420.469 3.417 50 30 HGEALO COc1ccccc1N1CCN(c2[nH+]cccc2CNc2cc(C#N)ccn2)CC1 ZINC000067727352 569398076 /nfs/dbraw/zinc/39/80/76/569398076.db2.gz YEZMAAZXJQZSBH-UHFFFAOYSA-N 1 2 400.486 3.296 50 30 HGEALO C[N@H+](CC(=O)Nc1sc2c(c1C#N)CCC2)Cc1ccccc1N1CCOCC1 ZINC000008132878 132327721 /nfs/dbraw/zinc/32/77/21/132327721.db2.gz QMGOJHKZHHAXSG-UHFFFAOYSA-N 1 2 410.543 3.016 50 30 HGEALO C[N@@H+](CC(=O)Nc1sc2c(c1C#N)CCC2)Cc1ccccc1N1CCOCC1 ZINC000008132878 132327722 /nfs/dbraw/zinc/32/77/22/132327722.db2.gz QMGOJHKZHHAXSG-UHFFFAOYSA-N 1 2 410.543 3.016 50 30 HGEALO C#CC[N@@H+](Cc1cnc(S(=O)(=O)CC2CC2)n1C[C@@H]1CCCO1)C1CCCCC1 ZINC000020782201 518262647 /nfs/dbraw/zinc/26/26/47/518262647.db2.gz FOWLVIOURJCKNA-NRFANRHFSA-N 1 2 419.591 3.014 50 30 HGEALO C#CC[N@H+](Cc1cnc(S(=O)(=O)CC2CC2)n1C[C@@H]1CCCO1)C1CCCCC1 ZINC000020782201 518262650 /nfs/dbraw/zinc/26/26/50/518262650.db2.gz FOWLVIOURJCKNA-NRFANRHFSA-N 1 2 419.591 3.014 50 30 HGEALO CC(C)(O)C#Cc1ccc(CN2CC[N@H+](Cc3ccsc3)[C@H](CCO)C2)s1 ZINC000038149264 519329601 /nfs/dbraw/zinc/32/96/01/519329601.db2.gz ZEYSAMKAOROWNM-GOSISDBHSA-N 1 2 404.601 3.001 50 30 HGEALO CC(C)(O)C#Cc1ccc(CN2CC[N@@H+](Cc3ccsc3)[C@H](CCO)C2)s1 ZINC000038149264 519329608 /nfs/dbraw/zinc/32/96/08/519329608.db2.gz ZEYSAMKAOROWNM-GOSISDBHSA-N 1 2 404.601 3.001 50 30 HGEALO O=C(COc1coc(C[NH+]2CCSCC2)cc1=O)NCc1ccccc1Cl ZINC000040267015 527478461 /nfs/dbraw/zinc/47/84/61/527478461.db2.gz OFCREZDQKQNSBX-UHFFFAOYSA-N 1 2 408.907 3.378 50 30 HGEALO O=C(C1=C(O)C(=O)N(CCCn2cc[nH+]c2)[C@H]1c1cccnc1)c1ccc(F)cc1 ZINC000013131027 558520117 /nfs/dbraw/zinc/52/01/17/558520117.db2.gz USEJJZUGYUYHND-IBGZPJMESA-N 1 2 406.417 3.086 50 30 HGEALO N#Cc1ccc(C[NH+]2CCN(C(=O)c3ccc(N4CCCC4)c([N+](=O)[O-])c3)CC2)cc1 ZINC000015742240 558751301 /nfs/dbraw/zinc/75/13/01/558751301.db2.gz NXXGPQHDKNFRBJ-UHFFFAOYSA-N 1 2 419.485 3.025 50 30 HGEALO Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2ccccn2)cc1 ZINC000013550056 558843243 /nfs/dbraw/zinc/84/32/43/558843243.db2.gz MTOCDBQCUACZID-FQEVSTJZSA-N 1 2 402.454 3.255 50 30 HGEALO Cc1n[nH]c(C)c1C(=O)C1=C(O)C(=O)N(CCCn2cc[nH+]c2)[C@H]1c1ccccc1F ZINC000013728463 558861278 /nfs/dbraw/zinc/86/12/78/558861278.db2.gz KYSOFQCWIUNONW-IBGZPJMESA-N 1 2 423.448 3.031 50 30 HGEALO COCC[NH+]=C1Nc2ccccc2N[C@]12CCCN(C(=O)Cc1ccccc1F)C2 ZINC000097137786 558996575 /nfs/dbraw/zinc/99/65/75/558996575.db2.gz BXCBFQUPFDLMKA-QHCPKHFHSA-N 1 2 410.493 3.312 50 30 HGEALO Cc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@H]2c2ccccc2)cc1 ZINC000102504266 560812732 /nfs/dbraw/zinc/81/27/32/560812732.db2.gz UUJHCKRRQBDTLF-MOBKVPTQSA-N 1 2 420.509 3.139 50 30 HGEALO Cc1ccc(NC(=NC(=O)c2ccc(Cl)cc2)NCC[NH+]2CCOCC2)cc1 ZINC000046134078 568429708 /nfs/dbraw/zinc/42/97/08/568429708.db2.gz RZSWWIOWBIHIFJ-UHFFFAOYSA-N 1 2 400.910 3.179 50 30 HGEALO Cc1nc(SCC(=O)Nc2ccc(C[NH+]3CCOCC3)cc2)c(C#N)c(C)c1C ZINC000021477267 568703336 /nfs/dbraw/zinc/70/33/36/568703336.db2.gz VXGVKHOXFHEWCQ-UHFFFAOYSA-N 1 2 410.543 3.442 50 30 HGEALO C[NH+]1CCN(C(=O)CSc2nc(-c3ccco3)cc(C(F)(F)F)c2C#N)CC1 ZINC000028615348 568796108 /nfs/dbraw/zinc/79/61/08/568796108.db2.gz YCGJSNZFIZRIMX-UHFFFAOYSA-N 1 2 410.421 3.098 50 30 HGEALO Cc1ccc2sc(N3CC[NH+](CCNC(=O)c4ccc(C#N)cc4)CC3)nc2c1C ZINC000056952936 568822215 /nfs/dbraw/zinc/82/22/15/568822215.db2.gz HQRXJIFURKDNIJ-UHFFFAOYSA-N 1 2 419.554 3.337 50 30 HGEALO Cc1ccc(C)c(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@@H]2c2ccco2)c1 ZINC000019137715 568852581 /nfs/dbraw/zinc/85/25/81/568852581.db2.gz ZZXDEMANUIUDPF-OAQYLSRUSA-N 1 2 424.497 3.197 50 30 HGEALO NC1=C(c2nc(-c3ccccc3)cs2)C(=O)CN1CCc1[nH]c2ccccc2[nH+]1 ZINC000218605239 568939729 /nfs/dbraw/zinc/93/97/29/568939729.db2.gz BVRJYIQIMHELJY-UHFFFAOYSA-N 1 2 401.495 3.441 50 30 HGEALO CC(=O)NCc1ccc(C(=O)N/C(NC[C@H]2CCCO2)=[NH+]/c2cc(C)ccc2C)cc1 ZINC000015828138 569011785 /nfs/dbraw/zinc/01/17/85/569011785.db2.gz KTWIZEYHLJXCGH-OAQYLSRUSA-N 1 2 422.529 3.126 50 30 HGEALO Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2ccco2)s1 ZINC000006473774 569058127 /nfs/dbraw/zinc/05/81/27/569058127.db2.gz HDDUDHJKTINOGL-MRXNPFEDSA-N 1 2 412.471 3.218 50 30 HGEALO N#Cc1ccc(Cl)cc1NC(=O)C[NH+]1CCC(C(=O)N2CCCCCC2)CC1 ZINC000012973685 569405442 /nfs/dbraw/zinc/40/54/42/569405442.db2.gz JRZJCYITCMJKQQ-UHFFFAOYSA-N 1 2 402.926 3.265 50 30 HGEALO N#Cc1cccc(OCc2ccoc2C(=O)NCC2([NH+]3CCOCC3)CCCC2)c1 ZINC000078879384 569421385 /nfs/dbraw/zinc/42/13/85/569421385.db2.gz CQSJYQAUTORIEW-UHFFFAOYSA-N 1 2 409.486 3.105 50 30 HGEALO C=CCO[C@H](C[NH+]1CCN(C(=O)Cc2cccc(OC)c2)CC1)c1cccc(OC)c1 ZINC000034915511 519000560 /nfs/dbraw/zinc/00/05/60/519000560.db2.gz JWLWVPAEWGIGTM-XMMPIXPASA-N 1 2 424.541 3.334 50 30 HGEALO COCC[NH+](CCOC)Cc1c2c(ccc1O)C(=O)/C(=C\c1ccc(OC)cc1)O2 ZINC000033350092 523718353 /nfs/dbraw/zinc/71/83/53/523718353.db2.gz UCXCNNANUKURQG-KGENOOAVSA-N 1 2 413.470 3.112 50 30 HGEALO COc1ccc(OC)c(/C=C2/Oc3c(c(C)cc(O)c3CN3CC[NH+](C)CC3)C2=O)c1 ZINC000037857534 524800184 /nfs/dbraw/zinc/80/01/84/524800184.db2.gz LPBSNZHXWQAZJX-FYJGNVAPSA-N 1 2 424.497 3.081 50 30 HGEALO Cn1cc(/C=C2/Oc3c(ccc(O)c3CN3CC[NH+](C)CC3)C2=O)c2ccccc21 ZINC000020646557 527145330 /nfs/dbraw/zinc/14/53/30/527145330.db2.gz LYUCJLQDQUXVMJ-LPYMAVHISA-N 1 2 403.482 3.248 50 30 HGEALO C[NH+](C)CCN1C(=O)C(O)=C(C(=O)c2cc(Cl)ccc2O)[C@H]1c1cccc(F)c1 ZINC000020309190 558354714 /nfs/dbraw/zinc/35/47/14/558354714.db2.gz GQCJEEDRFWKYBC-GOSISDBHSA-N 1 2 418.852 3.325 50 30 HGEALO [NH2+]=C(NOC(=O)COc1ccc2ccccc2c1Br)c1ccncc1 ZINC000013496962 558535127 /nfs/dbraw/zinc/53/51/27/558535127.db2.gz ZTJBRHAJQYFTPE-UHFFFAOYSA-N 1 2 400.232 3.240 50 30 HGEALO C#CCN(C[C@H]1CCCO1)C(=O)NC[C@@H](c1c(F)cccc1Cl)[NH+]1CCCC1 ZINC000072268213 558672121 /nfs/dbraw/zinc/67/21/21/558672121.db2.gz DHVTYPZEQOZJHK-APWZRJJASA-N 1 2 407.917 3.440 50 30 HGEALO Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2ccccn2)cc1 ZINC000013550053 558843301 /nfs/dbraw/zinc/84/33/01/558843301.db2.gz MTOCDBQCUACZID-HXUWFJFHSA-N 1 2 402.454 3.255 50 30 HGEALO CC(C)(C)N=C1Nc2ccccc2C[NH2+][C@@]12CCN(C(=O)c1n[nH]c3c1CCCC3)C2 ZINC000097086852 558991043 /nfs/dbraw/zinc/99/10/43/558991043.db2.gz GLNDKUTXHKPGRJ-XMMPIXPASA-N 1 2 420.561 3.286 50 30 HGEALO COc1ccc(OCc2ccc(-c3nc(C#N)c(NCC[NH+]4CCOCC4)o3)o2)cc1 ZINC000023118465 559013440 /nfs/dbraw/zinc/01/34/40/559013440.db2.gz CHAULSWHNLGPQA-UHFFFAOYSA-N 1 2 424.457 3.138 50 30 HGEALO Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2ccccc2)s1 ZINC000102529639 560813062 /nfs/dbraw/zinc/81/30/62/560813062.db2.gz XEIKTLXNFRJNJG-SELCWUDQSA-N 1 2 422.510 3.468 50 30 HGEALO Cc1ccc(NC(=NC(=O)c2ccc(Cl)cc2)NCC[NH+]2CCOCC2)c(C)c1 ZINC000046133964 568429732 /nfs/dbraw/zinc/42/97/32/568429732.db2.gz ANRXRFLDCQZZQM-UHFFFAOYSA-N 1 2 414.937 3.487 50 30 HGEALO Cc1cc(C)cc(NC(=NC(=O)c2ccc(Cl)cc2)NCC[NH+]2CCOCC2)c1 ZINC000046134528 568429856 /nfs/dbraw/zinc/42/98/56/568429856.db2.gz NICDOUAYUQFBPP-UHFFFAOYSA-N 1 2 414.937 3.487 50 30 HGEALO CC(C)c1ccc(NC(=NC(=O)c2ccc(F)cc2)NCC[NH+]2CCOCC2)cc1 ZINC000046134244 568429869 /nfs/dbraw/zinc/42/98/69/568429869.db2.gz ODDNVBUXDRKZBW-UHFFFAOYSA-N 1 2 412.509 3.479 50 30 HGEALO CCOc1ccc(C(=O)N=C(NCC[NH+]2CCOCC2)Nc2cc(C)cc(C)c2)cc1 ZINC000046134600 568430039 /nfs/dbraw/zinc/43/00/39/568430039.db2.gz UCVYZXWEKJAJEG-UHFFFAOYSA-N 1 2 424.545 3.232 50 30 HGEALO Cc1c(C)n(C[C@H]2CCCO2)c(NC(=O)C[N@H+]2CCC[C@@H]2c2cccn2C)c1C#N ZINC000012569624 568861602 /nfs/dbraw/zinc/86/16/02/568861602.db2.gz OPVQKYSKTFCAFK-WIYYLYMNSA-N 1 2 409.534 3.270 50 30 HGEALO Cc1c(C)n(C[C@H]2CCCO2)c(NC(=O)C[N@@H+]2CCC[C@@H]2c2cccn2C)c1C#N ZINC000012569624 568861603 /nfs/dbraw/zinc/86/16/03/568861603.db2.gz OPVQKYSKTFCAFK-WIYYLYMNSA-N 1 2 409.534 3.270 50 30 HGEALO N#Cc1ccc(Cl)cc1NC(=O)C[NH+]1CCC(C(=O)NCc2ccccc2)CC1 ZINC000015524265 568944874 /nfs/dbraw/zinc/94/48/74/568944874.db2.gz XBAPTPBYNGVZFE-UHFFFAOYSA-N 1 2 410.905 3.179 50 30 HGEALO CC(=O)NCc1ccc(C(=O)N/C(NC[C@@H]2CCCO2)=[NH+]/c2cccc(C)c2C)cc1 ZINC000015828156 569011795 /nfs/dbraw/zinc/01/17/95/569011795.db2.gz GTBIFKONESMXMM-NRFANRHFSA-N 1 2 422.529 3.126 50 30 HGEALO COc1ccc2cc(C(=O)N3CC[NH+](Cc4ccc(C#N)cc4)CC3)c(C)nc2c1 ZINC000012995375 569406102 /nfs/dbraw/zinc/40/61/02/569406102.db2.gz AIUMDWCMFDOSQI-UHFFFAOYSA-N 1 2 400.482 3.382 50 30 HGEALO C=CC[N@@H+](Cc1nc2sc(C)c(C)c2c(=O)[nH]1)C[C@@H](O)COc1ccccc1C ZINC000036207062 518801773 /nfs/dbraw/zinc/80/17/73/518801773.db2.gz HEKUVKYMFACJER-QGZVFWFLSA-N 1 2 413.543 3.338 50 30 HGEALO C=CC[N@H+](Cc1nc2sc(C)c(C)c2c(=O)[nH]1)C[C@@H](O)COc1ccccc1C ZINC000036207062 518801781 /nfs/dbraw/zinc/80/17/81/518801781.db2.gz HEKUVKYMFACJER-QGZVFWFLSA-N 1 2 413.543 3.338 50 30 HGEALO CC[NH+]=C(Nc1ccc(C(=O)OC)cc1)S[C@H]1CC(=O)N(c2ccccc2)C1=O ZINC000004611463 557572237 /nfs/dbraw/zinc/57/22/37/557572237.db2.gz LVPKOQXPZGPYMO-KRWDZBQOSA-N 1 2 411.483 3.136 50 30 HGEALO COCC[NH+]=C1Nc2ccccc2N[C@@]12CCCN(C(=O)c1ccc(C#N)cc1)C2 ZINC000097112927 558995008 /nfs/dbraw/zinc/99/50/08/558995008.db2.gz UFEBGISOZUVROR-HSZRJFAPSA-N 1 2 403.486 3.116 50 30 HGEALO Cc1ccc(NC(=NC(=O)c2ccc(C)c(C)c2)NCC[NH+]2CCOCC2)c(C)c1 ZINC000046133971 568429714 /nfs/dbraw/zinc/42/97/14/568429714.db2.gz LDERTKWPOGQYIL-UHFFFAOYSA-N 1 2 408.546 3.450 50 30 HGEALO CC(C)c1ccc(NC(=NC(=O)c2cccc(F)c2)NCC[NH+]2CCOCC2)cc1 ZINC000046134248 568429881 /nfs/dbraw/zinc/42/98/81/568429881.db2.gz DNMQHEGABMPOAC-UHFFFAOYSA-N 1 2 412.509 3.479 50 30 HGEALO CCc1ccccc1NC(=NC(=O)c1ccc(C)c(C)c1)NCC[NH+]1CCOCC1 ZINC000046134418 568429926 /nfs/dbraw/zinc/42/99/26/568429926.db2.gz RYGIYQRDDRSXLS-UHFFFAOYSA-N 1 2 408.546 3.396 50 30 HGEALO Cc1ccc2nc([C@@H]3CCC[N@H+](CCS(=O)(=O)c4ccc(C#N)cc4)C3)[nH]c2c1 ZINC000095446861 568612206 /nfs/dbraw/zinc/61/22/06/568612206.db2.gz KBYPNZHONQVQBC-GOSISDBHSA-N 1 2 408.527 3.396 50 30 HGEALO Cc1ccc2nc([C@@H]3CCC[N@@H+](CCS(=O)(=O)c4ccc(C#N)cc4)C3)[nH]c2c1 ZINC000095446861 568612208 /nfs/dbraw/zinc/61/22/08/568612208.db2.gz KBYPNZHONQVQBC-GOSISDBHSA-N 1 2 408.527 3.396 50 30 HGEALO Cc1ccc2[nH]c([C@@H]3CCC[N@H+](CCS(=O)(=O)c4ccc(C#N)cc4)C3)nc2c1 ZINC000095446861 568612211 /nfs/dbraw/zinc/61/22/11/568612211.db2.gz KBYPNZHONQVQBC-GOSISDBHSA-N 1 2 408.527 3.396 50 30 HGEALO Cc1ccc2[nH]c([C@@H]3CCC[N@@H+](CCS(=O)(=O)c4ccc(C#N)cc4)C3)nc2c1 ZINC000095446861 568612214 /nfs/dbraw/zinc/61/22/14/568612214.db2.gz KBYPNZHONQVQBC-GOSISDBHSA-N 1 2 408.527 3.396 50 30 HGEALO COCCN=C1Nc2ccccc2C[NH2+][C@@]12CCN(C(=O)c1c[nH]c3ccccc31)C2 ZINC000097078014 568767583 /nfs/dbraw/zinc/76/75/83/568767583.db2.gz YRRWOOKUXVECIK-XMMPIXPASA-N 1 2 417.513 3.013 50 30 HGEALO COc1cc(/C=C/c2nc(C#N)c(NCCCn3cc[nH+]c3)o2)cc(OC)c1OC ZINC000008469935 569004297 /nfs/dbraw/zinc/00/42/97/569004297.db2.gz MBRDFJPTSLUPIK-AATRIKPKSA-N 1 2 409.446 3.441 50 30 HGEALO O=C(C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@@H]1c1ccc(F)cc1)c1ccccc1 ZINC000017044306 569005184 /nfs/dbraw/zinc/00/51/84/569005184.db2.gz GVWXBDUVBLTWCK-OAQYLSRUSA-N 1 2 424.472 3.126 50 30 HGEALO C=CC[NH+]1CCN(C(=O)C2CCN(c3cc(Nc4ccc(C)cc4)ncn3)CC2)CC1 ZINC000065237270 569202884 /nfs/dbraw/zinc/20/28/84/569202884.db2.gz CTUCGURZHKPHBF-UHFFFAOYSA-N 1 2 420.561 3.075 50 30 HGEALO C=CC[NH+]1CCN(C(=O)c2sc(Nc3ccc(Br)cn3)nc2C)CC1 ZINC000065306333 569220578 /nfs/dbraw/zinc/22/05/78/569220578.db2.gz HSPVXGSJKVRVPB-UHFFFAOYSA-N 1 2 422.352 3.296 50 30 HGEALO CCOC(=O)c1c(/N=C/c2cc([N+](=O)[O-])cc(OC)c2O)sc2c1CC[N@H+](C)C2 ZINC000002292457 569369441 /nfs/dbraw/zinc/36/94/41/569369441.db2.gz WDWARICSDFMDCS-AWQFTUOYSA-N 1 2 419.459 3.286 50 30 HGEALO CCOC(=O)c1c(/N=C/c2cc([N+](=O)[O-])cc(OC)c2O)sc2c1CC[N@@H+](C)C2 ZINC000002292457 569369443 /nfs/dbraw/zinc/36/94/43/569369443.db2.gz WDWARICSDFMDCS-AWQFTUOYSA-N 1 2 419.459 3.286 50 30 HGEALO N#Cc1c2c(sc1NC(=O)C[NH+]1CCC(C(=O)Nc3ccccc3O)CC1)CCC2 ZINC000009503712 571263538 /nfs/dbraw/zinc/26/35/38/571263538.db2.gz BADKKJFNNHICOA-UHFFFAOYSA-N 1 2 424.526 3.103 50 30 HGEALO C=CCO[C@@H](C[NH+]1CCN(C(=O)Cc2cccc(OC)c2)CC1)c1cccc(OC)c1 ZINC000034915510 518997870 /nfs/dbraw/zinc/99/78/70/518997870.db2.gz JWLWVPAEWGIGTM-DEOSSOPVSA-N 1 2 424.541 3.334 50 30 HGEALO O=C(C1=C(O)C(=O)N(CCCn2cc[nH+]c2)[C@@H]1c1ccncc1)c1ccc(F)cc1 ZINC000008914060 557813901 /nfs/dbraw/zinc/81/39/01/557813901.db2.gz ONDIYYUARWZQFQ-LJQANCHMSA-N 1 2 406.417 3.086 50 30 HGEALO Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2cccnc2)cc1 ZINC000013130943 558520155 /nfs/dbraw/zinc/52/01/55/558520155.db2.gz BWYBCZCTDVSLTM-HXUWFJFHSA-N 1 2 402.454 3.255 50 30 HGEALO CC[NH+]=C(Nc1cccc(F)c1)S[C@H]1CC(=O)N(c2ccc(OC)cc2)C1=O ZINC000018029057 558829803 /nfs/dbraw/zinc/82/98/03/558829803.db2.gz WHKHIRTWRXMCAU-KRWDZBQOSA-N 1 2 401.463 3.497 50 30 HGEALO Cc1nc(SCC(=O)N2CC[NH+](CCOc3ccccc3)CC2)c(C#N)c(C)c1C ZINC000021841428 558958321 /nfs/dbraw/zinc/95/83/21/558958321.db2.gz GYDYIGXDVDNCLJ-UHFFFAOYSA-N 1 2 424.570 3.194 50 30 HGEALO O=c1c(C=[NH+]CCCn2cc[nH+]c2)c(-c2ccccc2)[n-]n1-c1ccc([N+](=O)[O-])cc1 ZINC000100478205 559135597 /nfs/dbraw/zinc/13/55/97/559135597.db2.gz YLEXDRRREVFDKS-HZHRSRAPSA-N 1 2 416.441 3.447 50 30 HGEALO CC[NH+]=C(Nc1ccc(C(=O)OC)cc1)S[C@@H]1CC(=O)N(c2ccccc2)C1=O ZINC000103458498 559155835 /nfs/dbraw/zinc/15/58/35/559155835.db2.gz LVPKOQXPZGPYMO-QGZVFWFLSA-N 1 2 411.483 3.136 50 30 HGEALO Cc1nn(CC(C)C)c(C)c1CCC(=O)N1CC[NH+](Cc2ccc(C#N)cc2)CC1 ZINC000023438451 559174867 /nfs/dbraw/zinc/17/48/67/559174867.db2.gz USSGRTIQWCTNTK-UHFFFAOYSA-N 1 2 407.562 3.305 50 30 HGEALO Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2cccnc2)s1 ZINC000096319215 560559546 /nfs/dbraw/zinc/55/95/46/560559546.db2.gz RAFJMVQCHXOVGN-KRWDZBQOSA-N 1 2 423.498 3.020 50 30 HGEALO O=C1/C(=N/NC(=S)Nc2ccc(F)cc2)c2ccccc2N1C[NH+]1CCCCC1 ZINC000101150697 560787048 /nfs/dbraw/zinc/78/70/48/560787048.db2.gz DKODWRRMJKHXMG-LYBHJNIJSA-N 1 2 411.506 3.306 50 30 HGEALO Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2ccncc2)cc1 ZINC000104187829 560849326 /nfs/dbraw/zinc/84/93/26/560849326.db2.gz KZVHMRHUBYYIIT-NHFXJNLRSA-N 1 2 402.454 3.099 50 30 HGEALO C=CCNC(=O)CSc1nnc(C[NH+]2CCCCC2)n1-c1ccc(Cl)cc1 ZINC000012136380 560889471 /nfs/dbraw/zinc/88/94/71/560889471.db2.gz FLHDOXGMSXVPEF-UHFFFAOYSA-N 1 2 405.955 3.301 50 30 HGEALO CCc1ccc(C(=O)N=C(NCC[NH+]2CCOCC2)Nc2cccc(C)c2C)cc1 ZINC000046134644 568429971 /nfs/dbraw/zinc/42/99/71/568429971.db2.gz WHAFAZAYZIDAPT-UHFFFAOYSA-N 1 2 408.546 3.396 50 30 HGEALO Cc1cccc(NC(=NC(=O)c2ccc(F)c(F)c2)NCC[NH+]2CCOCC2)c1C ZINC000046134623 568429988 /nfs/dbraw/zinc/42/99/88/568429988.db2.gz GIRMZGNTFHCEOP-UHFFFAOYSA-N 1 2 416.472 3.112 50 30 HGEALO Cc1ccc(OCc2ccc(-c3nc(C#N)c(NCC[NH+]4CCOCC4)o3)o2)cc1 ZINC000021523615 568708152 /nfs/dbraw/zinc/70/81/52/568708152.db2.gz GEZUNGAJERTACK-UHFFFAOYSA-N 1 2 408.458 3.438 50 30 HGEALO C=CCNC(=O)NC(=O)C[N@@H+](C)Cc1ccc(-c2ccc(Br)cc2)o1 ZINC000018939295 568742840 /nfs/dbraw/zinc/74/28/40/568742840.db2.gz HQJHFKUXVAYYKE-UHFFFAOYSA-N 1 2 406.280 3.153 50 30 HGEALO C=CCNC(=O)NC(=O)C[N@H+](C)Cc1ccc(-c2ccc(Br)cc2)o1 ZINC000018939295 568742841 /nfs/dbraw/zinc/74/28/41/568742841.db2.gz HQJHFKUXVAYYKE-UHFFFAOYSA-N 1 2 406.280 3.153 50 30 HGEALO N#Cc1ccc(C[NH+]2CCN(C(=O)c3cc(Br)cnc3Cl)CC2)cc1 ZINC000058168934 568895703 /nfs/dbraw/zinc/89/57/03/568895703.db2.gz ZEINJKBCMXUOET-UHFFFAOYSA-N 1 2 419.710 3.327 50 30 HGEALO COCC[NH+](CCOC)Cc1c2c(ccc1O)C(=O)/C(=C/c1sccc1C)O2 ZINC000002440886 569400685 /nfs/dbraw/zinc/40/06/85/569400685.db2.gz XWOFTBJGGBROCR-PDGQHHTCSA-N 1 2 403.500 3.473 50 30 HGEALO CC(=O)C1=C(O)C(=O)N(CCCn2cc[nH+]c2)[C@@H]1c1ccc(Br)cc1 ZINC000038899504 571095377 /nfs/dbraw/zinc/09/53/77/571095377.db2.gz SJTVUAFWOXJZPZ-MRXNPFEDSA-N 1 2 404.264 3.020 50 30 HGEALO N#Cc1ccc(C[NH+]2CCN(C(=O)c3cnn4c3nccc4-c3ccccc3)CC2)cc1 ZINC000040142808 571193529 /nfs/dbraw/zinc/19/35/29/571193529.db2.gz NWPMKLVDJZIYKB-UHFFFAOYSA-N 1 2 422.492 3.226 50 30 HGEALO C=CC[N@@H+](Cc1nc2sc(C)c(C)c2c(=O)[nH]1)C[C@@H](O)COCc1ccccc1 ZINC000036204809 518801164 /nfs/dbraw/zinc/80/11/64/518801164.db2.gz MKIJCSSYTNGZPI-GOSISDBHSA-N 1 2 413.543 3.167 50 30 HGEALO C=CC[N@H+](Cc1nc2sc(C)c(C)c2c(=O)[nH]1)C[C@@H](O)COCc1ccccc1 ZINC000036204809 518801172 /nfs/dbraw/zinc/80/11/72/518801172.db2.gz MKIJCSSYTNGZPI-GOSISDBHSA-N 1 2 413.543 3.167 50 30 HGEALO C=CCOc1cccc2c1cc(C(=O)NCC[NH+]1CCOCC1)n2Cc1ccccc1 ZINC000035908458 519063514 /nfs/dbraw/zinc/06/35/14/519063514.db2.gz GPHFPZLBYXHGKR-UHFFFAOYSA-N 1 2 419.525 3.316 50 30 HGEALO [NH2+]=C(Cc1nc2cccnc2n1C1CC1)NOC(=O)c1ccc(OC(F)(F)F)cc1 ZINC000008648384 557798395 /nfs/dbraw/zinc/79/83/95/557798395.db2.gz ZTRHHDUPBPMVOA-UHFFFAOYSA-N 1 2 419.363 3.337 50 30 HGEALO CCOC(=O)[C@@H]1CCC[N@H+](CN2c3ccccc3C(=NNc3ccccc3F)C2=O)C1 ZINC000019932330 558310659 /nfs/dbraw/zinc/31/06/59/558310659.db2.gz FEYBHDULQGPXKO-WTFZZRLTSA-N 1 2 424.476 3.221 50 30 HGEALO CCOC(=O)[C@@H]1CCC[N@@H+](CN2c3ccccc3C(=NNc3ccccc3F)C2=O)C1 ZINC000019932330 558310661 /nfs/dbraw/zinc/31/06/61/558310661.db2.gz FEYBHDULQGPXKO-WTFZZRLTSA-N 1 2 424.476 3.221 50 30 HGEALO Cc1c(C)n(C2CCCC2)c(NC(=O)CSc2[nH+]cnc3c2cnn3C)c1C#N ZINC000011685938 559177111 /nfs/dbraw/zinc/17/71/11/559177111.db2.gz MVZAWIQZKAMCPV-UHFFFAOYSA-N 1 2 409.519 3.499 50 30 HGEALO Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2cccnc2)cc1 ZINC000102507206 560812840 /nfs/dbraw/zinc/81/28/40/560812840.db2.gz MRRYMIIIVVBQDJ-NHFXJNLRSA-N 1 2 402.454 3.099 50 30 HGEALO COc1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000104175643 560849164 /nfs/dbraw/zinc/84/91/64/560849164.db2.gz VNXBVZKXKABVLA-LFVOPCPISA-N 1 2 423.494 3.465 50 30 HGEALO CC[NH+](CC)c1ccc(N2/C(=N/C(=O)CC(C)C)S[C@H]3CS(=O)(=O)C[C@H]32)cc1 ZINC000005373513 568443417 /nfs/dbraw/zinc/44/34/17/568443417.db2.gz PMRRWQZGQQSGOI-HFJCDAHVSA-N 1 2 423.604 3.180 50 30 HGEALO CCOC(=O)c1ccccc1OCC#C[C@H]1c2c(cc3c(c2OC)OCO3)CC[N@H+]1C ZINC000020112574 568588947 /nfs/dbraw/zinc/58/89/47/568588947.db2.gz WGACVPIUUQZHAZ-SFHVURJKSA-N 1 2 423.465 3.212 50 30 biogenic HGEALO CCOC(=O)c1ccccc1OCC#C[C@H]1c2c(cc3c(c2OC)OCO3)CC[N@@H+]1C ZINC000020112574 568588949 /nfs/dbraw/zinc/58/89/49/568588949.db2.gz WGACVPIUUQZHAZ-SFHVURJKSA-N 1 2 423.465 3.212 50 30 biogenic HGEALO Cc1ccc2nc([C@H]3CCC[N@H+](CCS(=O)(=O)c4ccc(C#N)cc4)C3)[nH]c2c1 ZINC000095446862 568612283 /nfs/dbraw/zinc/61/22/83/568612283.db2.gz KBYPNZHONQVQBC-SFHVURJKSA-N 1 2 408.527 3.396 50 30 HGEALO Cc1ccc2nc([C@H]3CCC[N@@H+](CCS(=O)(=O)c4ccc(C#N)cc4)C3)[nH]c2c1 ZINC000095446862 568612284 /nfs/dbraw/zinc/61/22/84/568612284.db2.gz KBYPNZHONQVQBC-SFHVURJKSA-N 1 2 408.527 3.396 50 30 HGEALO Cc1ccc2[nH]c([C@H]3CCC[N@H+](CCS(=O)(=O)c4ccc(C#N)cc4)C3)nc2c1 ZINC000095446862 568612285 /nfs/dbraw/zinc/61/22/85/568612285.db2.gz KBYPNZHONQVQBC-SFHVURJKSA-N 1 2 408.527 3.396 50 30 HGEALO Cc1ccc2[nH]c([C@H]3CCC[N@@H+](CCS(=O)(=O)c4ccc(C#N)cc4)C3)nc2c1 ZINC000095446862 568612286 /nfs/dbraw/zinc/61/22/86/568612286.db2.gz KBYPNZHONQVQBC-SFHVURJKSA-N 1 2 408.527 3.396 50 30 HGEALO Cc1cc(C(=O)N2CC[C@]3(C2)[NH2+]Cc2ccccc2NC3=NCc2ccccc2)[nH]n1 ZINC000097112385 568714228 /nfs/dbraw/zinc/71/42/28/568714228.db2.gz AFIYAKCAJSOLCS-XMMPIXPASA-N 1 2 414.513 3.117 50 30 HGEALO Cc1cc(C(=O)N2CC[C@]3(C2)[NH2+]Cc2ccccc2NC3=NCc2ccccc2)n[nH]1 ZINC000097112385 568714229 /nfs/dbraw/zinc/71/42/29/568714229.db2.gz AFIYAKCAJSOLCS-XMMPIXPASA-N 1 2 414.513 3.117 50 30 HGEALO N#Cc1c2c(sc1NC(=O)C[NH+]1CCC(C(=O)N3CCCCCC3)CC1)CCC2 ZINC000008324512 568990942 /nfs/dbraw/zinc/99/09/42/568990942.db2.gz ZRYWONOMJQMUJR-UHFFFAOYSA-N 1 2 414.575 3.162 50 30 HGEALO CC(=O)NCc1ccc(C(=O)N/C(NC[C@H]2CCCO2)=[NH+]/c2ccc(C)c(C)c2)cc1 ZINC000015828130 569011826 /nfs/dbraw/zinc/01/18/26/569011826.db2.gz FMBQETSYLJWICJ-JOCHJYFZSA-N 1 2 422.529 3.126 50 30 HGEALO COc1ccc(-c2noc(C3CC[NH+](CC(=O)Nc4ccc(C#N)cc4)CC3)n2)cc1 ZINC000065184186 569191172 /nfs/dbraw/zinc/19/11/72/569191172.db2.gz YVYSXKWOLQNZCE-UHFFFAOYSA-N 1 2 417.469 3.435 50 30 HGEALO Cn1c2c([nH+]c1[C@@H]1CCCN1S(=O)(=O)c1ccc(C#N)c(Cl)c1)CCCC2 ZINC000170616377 569247415 /nfs/dbraw/zinc/24/74/15/569247415.db2.gz PCTZXXWBEGLHHV-SFHVURJKSA-N 1 2 404.923 3.350 50 30 HGEALO COC(=O)[C@H](C#N)c1nc2ccccc2nc1N[C@@H](c1[nH+]ccn1C)c1ccccc1 ZINC000022261294 523847276 /nfs/dbraw/zinc/84/72/76/523847276.db2.gz IAHZRIUFYQHIOW-VQIMIIECSA-N 1 2 412.453 3.345 50 30 HGEALO O=C(C1=C(O)C(=O)N(CCCn2cc[nH+]c2)[C@@H]1c1cccnc1)c1ccc(F)cc1 ZINC000013131026 558520073 /nfs/dbraw/zinc/52/00/73/558520073.db2.gz USEJJZUGYUYHND-LJQANCHMSA-N 1 2 406.417 3.086 50 30 HGEALO N#CCCN(C(=O)C[NH+]1CCC(C(=O)Nc2ccccc2O)CC1)c1ccccc1F ZINC000015042986 558704332 /nfs/dbraw/zinc/70/43/32/558704332.db2.gz IOUWYWREEUPAFI-UHFFFAOYSA-N 1 2 424.476 3.129 50 30 HGEALO Cc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@@H]2c2ccccc2)cc1 ZINC000017138002 558823550 /nfs/dbraw/zinc/82/35/50/558823550.db2.gz ZXRRXGZYKPEPQZ-JOCHJYFZSA-N 1 2 420.509 3.296 50 30 HGEALO Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2ccncc2)s1 ZINC000013691078 558855722 /nfs/dbraw/zinc/85/57/22/558855722.db2.gz BNYBJPIXVQTWCF-QGZVFWFLSA-N 1 2 423.498 3.020 50 30 HGEALO O=c1c(C=[NH+]CCCn2cc[nH+]c2)c(-c2ccccc2)[n-]n1-c1ccc([N+](=O)[O-])cc1 ZINC000100478201 559207890 /nfs/dbraw/zinc/20/78/90/559207890.db2.gz YLEXDRRREVFDKS-HAHDFKILSA-N 1 2 416.441 3.447 50 30 HGEALO O=C(C1=C(O)C(=O)N(CCCn2cc[nH+]c2)[C@H]1c1ccccn1)c1ccc(Cl)cc1 ZINC000102726015 560821870 /nfs/dbraw/zinc/82/18/70/560821870.db2.gz VVYVECJEBJVPHD-WOOAAIBNSA-N 1 2 422.872 3.444 50 30 HGEALO CC[NH+]=C(Nc1cccc(OC)c1)S[C@@H]1CC(=O)N(c2ccc(F)cc2)C1=O ZINC000103458527 560842460 /nfs/dbraw/zinc/84/24/60/560842460.db2.gz YKIUGDOSXYPYKZ-QGZVFWFLSA-N 1 2 401.463 3.497 50 30 HGEALO COc1cccc(/C=C/C(=O)c2c3c(c(OC)c4c2CC[N@H+](C)C4)OCO3)c1OC ZINC000020112931 568589291 /nfs/dbraw/zinc/58/92/91/568589291.db2.gz IWSMHYVDECGILP-CMDGGOBGSA-N 1 2 411.454 3.325 50 30 biogenic HGEALO COc1cccc(/C=C/C(=O)c2c3c(c(OC)c4c2CC[N@@H+](C)C4)OCO3)c1OC ZINC000020112931 568589292 /nfs/dbraw/zinc/58/92/92/568589292.db2.gz IWSMHYVDECGILP-CMDGGOBGSA-N 1 2 411.454 3.325 50 30 biogenic HGEALO CCOc1ccc(N2C(=O)C[C@@H](SC(Nc3cccc(OC)c3)=[NH+]C)C2=O)cc1 ZINC000096562629 568760469 /nfs/dbraw/zinc/76/04/69/568760469.db2.gz JCAVIWZGDHHQDH-GOSISDBHSA-N 1 2 413.499 3.366 50 30 HGEALO CCN(CC)S(=O)(=O)c1cc([N+](=O)[O-])ccc1N[NH+]=Cc1ccc(N(C)C)cc1 ZINC000004181382 568949411 /nfs/dbraw/zinc/94/94/11/568949411.db2.gz CNTUGGQQYWFDAI-XSFVSMFZSA-N 1 2 419.507 3.137 50 30 HGEALO C=CCc1cc(C(=O)N2CC[NH+](Cc3ccc(C#N)cc3)CC2)cc(OC)c1OC ZINC000014246179 569002454 /nfs/dbraw/zinc/00/24/54/569002454.db2.gz MPDUREUHAFUNBY-UHFFFAOYSA-N 1 2 405.498 3.262 50 30 HGEALO Cc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc1 ZINC000019898757 569009606 /nfs/dbraw/zinc/00/96/06/569009606.db2.gz BBYWNYDXCCZOBJ-QFIPXVFZSA-N 1 2 420.509 3.296 50 30 HGEALO CCCCCCCCCn1c(C[NH+]2CCCCC2)nc2c1c(=O)n(C)c(=O)n2C ZINC000001850819 569056580 /nfs/dbraw/zinc/05/65/80/569056580.db2.gz BXUPHYCGZSIFKO-UHFFFAOYSA-N 1 2 403.571 3.170 50 30 HGEALO Cn1c2c([nH+]c1[C@H]1CCCN1S(=O)(=O)c1ccc(C#N)c(Cl)c1)CCCC2 ZINC000170616378 569247420 /nfs/dbraw/zinc/24/74/20/569247420.db2.gz PCTZXXWBEGLHHV-GOSISDBHSA-N 1 2 404.923 3.350 50 30 HGEALO C[C@@H]1C[N@H+](Cc2ccc(C#N)cc2)CCN1C(=O)c1ccccc1OC[C@H]1CCCO1 ZINC000252586477 569294879 /nfs/dbraw/zinc/29/48/79/569294879.db2.gz QHLRBVOSMWBPDF-DENIHFKCSA-N 1 2 419.525 3.463 50 30 HGEALO C[C@@H]1C[N@@H+](Cc2ccc(C#N)cc2)CCN1C(=O)c1ccccc1OC[C@H]1CCCO1 ZINC000252586477 569294880 /nfs/dbraw/zinc/29/48/80/569294880.db2.gz QHLRBVOSMWBPDF-DENIHFKCSA-N 1 2 419.525 3.463 50 30 HGEALO CN(C)/C(=[NH+]\c1ccc(I)cc1)P(=O)(N(C)C)N(C)C ZINC000005341961 557645853 /nfs/dbraw/zinc/64/58/53/557645853.db2.gz VBJXOLVHNAAWOX-FYWRMAATSA-N 1 2 408.224 3.157 50 30 HGEALO CC[C@H]1C2=C(CC(C)(C)CC2=O)Nc2ccccc2N1CC(=O)NCCc1c[nH+]c[nH]1 ZINC000009356385 557839030 /nfs/dbraw/zinc/83/90/30/557839030.db2.gz SLLNQSLHRLPHFJ-IBGZPJMESA-N 1 2 421.545 3.422 50 30 HGEALO CC[C@H]1C2=C(CC(C)(C)CC2=O)Nc2ccccc2N1CC(=O)NCCc1c[nH]c[nH+]1 ZINC000009356385 557839032 /nfs/dbraw/zinc/83/90/32/557839032.db2.gz SLLNQSLHRLPHFJ-IBGZPJMESA-N 1 2 421.545 3.422 50 30 HGEALO O=C(C1=C(O)C(=O)N(CCCn2cc[nH+]c2)[C@@H]1c1ccccn1)c1ccc(F)cc1 ZINC000013110884 558515421 /nfs/dbraw/zinc/51/54/21/558515421.db2.gz DWGHXWMOPDZXGE-LJQANCHMSA-N 1 2 406.417 3.086 50 30 HGEALO CC[NH+]=C(Nc1ccc2c(c1)OCO2)S[C@@H]1CC(=O)N(c2ccccc2F)C1=O ZINC000100077851 559129682 /nfs/dbraw/zinc/12/96/82/559129682.db2.gz CUKKVGBNYCHXHR-QGZVFWFLSA-N 1 2 415.446 3.217 50 30 HGEALO Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2ccccc2)s1 ZINC000102529633 560813025 /nfs/dbraw/zinc/81/30/25/560813025.db2.gz XEIKTLXNFRJNJG-GHNGSUTGSA-N 1 2 422.510 3.468 50 30 HGEALO CCc1ccc(NC(=NC(=O)c2ccc(Cl)cc2)NCC[NH+]2CCOCC2)cc1 ZINC000046140736 568430247 /nfs/dbraw/zinc/43/02/47/568430247.db2.gz VRJFUGUZOCAMHK-UHFFFAOYSA-N 1 2 414.937 3.433 50 30 HGEALO COc1ccc(/C=C/C(=O)c2c3c(c(OC)c4c2CC[N@H+](C)C4)OCO3)c(OC)c1 ZINC000020112678 568588902 /nfs/dbraw/zinc/58/89/02/568588902.db2.gz VFGCECIBGRFZID-SOFGYWHQSA-N 1 2 411.454 3.325 50 30 biogenic HGEALO COc1ccc(/C=C/C(=O)c2c3c(c(OC)c4c2CC[N@@H+](C)C4)OCO3)c(OC)c1 ZINC000020112678 568588904 /nfs/dbraw/zinc/58/89/04/568588904.db2.gz VFGCECIBGRFZID-SOFGYWHQSA-N 1 2 411.454 3.325 50 30 biogenic HGEALO COc1c2c(cc3c1[C@@H](C#CCOc1ccc4ccc(=O)oc4c1)[N@H+](C)CC3)OCO2 ZINC000020112948 568589226 /nfs/dbraw/zinc/58/92/26/568589226.db2.gz HARQAATWAXWOOX-GOSISDBHSA-N 1 2 419.433 3.142 50 30 biogenic HGEALO COc1c2c(cc3c1[C@@H](C#CCOc1ccc4ccc(=O)oc4c1)[N@@H+](C)CC3)OCO2 ZINC000020112948 568589227 /nfs/dbraw/zinc/58/92/27/568589227.db2.gz HARQAATWAXWOOX-GOSISDBHSA-N 1 2 419.433 3.142 50 30 biogenic HGEALO COC(=O)c1cccc(C#Cc2cccc(NC(=O)N3CCn4cc(C)[nH+]c4C3)c2)c1 ZINC000096007939 568683251 /nfs/dbraw/zinc/68/32/51/568683251.db2.gz XPYNBHLSFZIJLT-UHFFFAOYSA-N 1 2 414.465 3.426 50 30 HGEALO N#Cc1ccccc1OCC(=O)N1CC[NH+](Cc2ccc(C(F)(F)F)cc2)CC1 ZINC000012393184 568696444 /nfs/dbraw/zinc/69/64/44/568696444.db2.gz ZFYVIIIOBYXCHO-UHFFFAOYSA-N 1 2 403.404 3.300 50 30 HGEALO N#Cc1cccc(C(=O)N2CCc3[nH+]c(N4CCCC4)nc(N4CCCCC4)c3C2)c1 ZINC000096281870 568719036 /nfs/dbraw/zinc/71/90/36/568719036.db2.gz ZLKHKMNVZBHPKG-UHFFFAOYSA-N 1 2 416.529 3.137 50 30 HGEALO Cc1c(C)n(C[C@@H]2CCCO2)c(NC(=O)C[N@H+]2CCC[C@@H]2c2cccn2C)c1C#N ZINC000012569623 568861593 /nfs/dbraw/zinc/86/15/93/568861593.db2.gz OPVQKYSKTFCAFK-GHTZIAJQSA-N 1 2 409.534 3.270 50 30 HGEALO Cc1c(C)n(C[C@@H]2CCCO2)c(NC(=O)C[N@@H+]2CCC[C@@H]2c2cccn2C)c1C#N ZINC000012569623 568861594 /nfs/dbraw/zinc/86/15/94/568861594.db2.gz OPVQKYSKTFCAFK-GHTZIAJQSA-N 1 2 409.534 3.270 50 30 HGEALO COc1cccc(C(=O)N=C(NCC[NH+]2CCOCC2)Nc2cccc(C(C)C)c2)c1 ZINC000046140733 568931167 /nfs/dbraw/zinc/93/11/67/568931167.db2.gz ROGTUQFRODKVCF-UHFFFAOYSA-N 1 2 424.545 3.349 50 30 HGEALO N#Cc1ccc(C[NH+]2CCN(C(=O)CCc3nc(-c4ccc(F)cc4)no3)CC2)cc1 ZINC000012857269 569011165 /nfs/dbraw/zinc/01/11/65/569011165.db2.gz CKDXOAZPZJUGCX-UHFFFAOYSA-N 1 2 419.460 3.024 50 30 HGEALO O=C(c1ccco1)C1=C(O)C(=O)N(CCCn2cc[nH+]c2)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000085396755 569071913 /nfs/dbraw/zinc/07/19/13/569071913.db2.gz WJXGOOOFOTVBNI-GOSISDBHSA-N 1 2 422.397 3.053 50 30 HGEALO C=CCOc1ccc(C(=O)N2CC[NH+](Cc3ccc4c(c3)CCO4)CC2)cc1OC ZINC000024925915 519026988 /nfs/dbraw/zinc/02/69/88/519026988.db2.gz HWWWWKTZQWSVFE-UHFFFAOYSA-N 1 2 408.498 3.153 50 30 HGEALO C=CCn1c(=O)c2c(-c3ccco3)csc2nc1SCC[NH+]1CCOCC1 ZINC000024294818 519154256 /nfs/dbraw/zinc/15/42/56/519154256.db2.gz JYWMRMLPQKPESS-UHFFFAOYSA-N 1 2 403.529 3.328 50 30 HGEALO CC(C)(O)C#Cc1ccc(CN2CC[N@H+](Cc3ccc(F)cc3)[C@H](CCO)C2)cc1 ZINC000039442509 519328901 /nfs/dbraw/zinc/32/89/01/519328901.db2.gz TZJJEOZLNGQEHO-XMMPIXPASA-N 1 2 410.533 3.017 50 30 HGEALO CC(C)(O)C#Cc1ccc(CN2CC[N@@H+](Cc3ccc(F)cc3)[C@H](CCO)C2)cc1 ZINC000039442509 519328908 /nfs/dbraw/zinc/32/89/08/519328908.db2.gz TZJJEOZLNGQEHO-XMMPIXPASA-N 1 2 410.533 3.017 50 30 HGEALO COc1ccc(C[N@H+](C)[C@@H](C)C(=O)N(C)C2(C#N)CCCCC2)c(OC)c1OC ZINC000026472807 524009243 /nfs/dbraw/zinc/00/92/43/524009243.db2.gz YNCUUUNRESRMPN-INIZCTEOSA-N 1 2 403.523 3.218 50 30 HGEALO COc1ccc(C[N@@H+](C)[C@@H](C)C(=O)N(C)C2(C#N)CCCCC2)c(OC)c1OC ZINC000026472807 524009251 /nfs/dbraw/zinc/00/92/51/524009251.db2.gz YNCUUUNRESRMPN-INIZCTEOSA-N 1 2 403.523 3.218 50 30 HGEALO N#CC1(NC(=O)CN2CC[NH+](Cc3ccc(OC(F)(F)F)cc3)CC2)CCCCC1 ZINC000027772830 526433621 /nfs/dbraw/zinc/43/36/21/526433621.db2.gz WTNQGLUIERADIH-UHFFFAOYSA-N 1 2 424.467 3.045 50 30 HGEALO O=C(C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@H]1c1cccs1)c1ccccc1 ZINC000004311828 557539267 /nfs/dbraw/zinc/53/92/67/557539267.db2.gz FDTINWHSKGAWPZ-IBGZPJMESA-N 1 2 412.511 3.049 50 30 HGEALO [NH2+]=C(COc1ccc(-c2nnco2)cc1)NOC(=O)c1cccc(C(F)(F)F)c1 ZINC000004390320 557550588 /nfs/dbraw/zinc/55/05/88/557550588.db2.gz LCAZUWZHJPAROQ-UHFFFAOYSA-N 1 2 406.320 3.263 50 30 HGEALO C[NH+](C)CCCN1C(=O)C(O)=C(C(=O)c2cc(Cl)ccc2O)[C@H]1c1ccco1 ZINC000020309239 558354696 /nfs/dbraw/zinc/35/46/96/558354696.db2.gz AWODWEVRYCHZFM-QGZVFWFLSA-N 1 2 404.850 3.169 50 30 HGEALO CCOC(=O)/C=C/c1ccc(NC(=O)N2CC[NH+](Cc3ccc(C#N)cc3)CC2)cc1 ZINC000048064926 568431806 /nfs/dbraw/zinc/43/18/06/568431806.db2.gz QIUSDDGZMWBBEG-FMIVXFBMSA-N 1 2 418.497 3.484 50 30 HGEALO COc1c2c(cc3c1[C@@H](C#CCNc1ccc([N+](=O)[O-])cc1C)[N@H+](C)CC3)OCO2 ZINC000020113317 568589193 /nfs/dbraw/zinc/58/91/93/568589193.db2.gz UYJFJURKVQYFPB-GOSISDBHSA-N 1 2 409.442 3.285 50 30 biogenic HGEALO COc1c2c(cc3c1[C@@H](C#CCNc1ccc([N+](=O)[O-])cc1C)[N@@H+](C)CC3)OCO2 ZINC000020113317 568589195 /nfs/dbraw/zinc/58/91/95/568589195.db2.gz UYJFJURKVQYFPB-GOSISDBHSA-N 1 2 409.442 3.285 50 30 biogenic HGEALO CCOC(=O)/C=C\c1ccc(NC(=O)N2CC[NH+](Cc3ccc(C#N)cc3)CC2)cc1 ZINC000096130048 568701936 /nfs/dbraw/zinc/70/19/36/568701936.db2.gz QIUSDDGZMWBBEG-XFXZXTDPSA-N 1 2 418.497 3.484 50 30 HGEALO Cc1cccc(C(=O)N=C(NCC[NH+]2CCOCC2)Nc2ccc(Cl)cc2C)c1 ZINC000046140679 568931305 /nfs/dbraw/zinc/93/13/05/568931305.db2.gz IZSBEVPUXNCHAK-UHFFFAOYSA-N 1 2 414.937 3.487 50 30 HGEALO CN([C@H](c1[nH+]ccn1C)c1ccc(Cl)cc1)S(=O)(=O)c1ccccc1C#N ZINC000015524871 568944749 /nfs/dbraw/zinc/94/47/49/568944749.db2.gz FDGRZADVKWLDED-SFHVURJKSA-N 1 2 400.891 3.355 50 30 HGEALO COc1ccc(NC(NC(=O)c2cc(OC)cc(OC)c2)=[NH+]Cc2cccnc2)cc1 ZINC000015828091 569011744 /nfs/dbraw/zinc/01/17/44/569011744.db2.gz KEEGZLPTMVBGED-UHFFFAOYSA-N 1 2 420.469 3.315 50 30 HGEALO CCOC(=O)c1sc(N)c(C#N)c1C[N@H+](C)CCc1ccc(OC)c(OC)c1 ZINC000016485024 569053799 /nfs/dbraw/zinc/05/37/99/569053799.db2.gz UJERFKRNZOKEDK-UHFFFAOYSA-N 1 2 403.504 3.070 50 30 HGEALO CCOC(=O)c1sc(N)c(C#N)c1C[N@@H+](C)CCc1ccc(OC)c(OC)c1 ZINC000016485024 569053800 /nfs/dbraw/zinc/05/38/00/569053800.db2.gz UJERFKRNZOKEDK-UHFFFAOYSA-N 1 2 403.504 3.070 50 30 HGEALO C[N@H+](CC(=O)Nc1sc2c(c1C#N)CCC2)Cc1cnn(Cc2ccccc2)c1 ZINC000009641286 571275873 /nfs/dbraw/zinc/27/58/73/571275873.db2.gz WRRZLQWPEFXEMD-UHFFFAOYSA-N 1 2 405.527 3.424 50 30 HGEALO C[N@@H+](CC(=O)Nc1sc2c(c1C#N)CCC2)Cc1cnn(Cc2ccccc2)c1 ZINC000009641286 571275874 /nfs/dbraw/zinc/27/58/74/571275874.db2.gz WRRZLQWPEFXEMD-UHFFFAOYSA-N 1 2 405.527 3.424 50 30 HGEALO