smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc(/C=C/c2sc3ccccc3[n+]2CC(=O)N2CCCC2)cc1OC ZINC000006053124 960824747 /nfs/dbraw/zinc/82/47/47/960824747.db2.gz CAKBYYZNTQDVOT-ZRDIBKRKSA-N 1 0 409.531 3.999 50 30 HHEARO O=C(C#Cc1ccccc1)NC[C@H]1CCC2(CC[NH+](Cc3ccccc3F)CC2)O1 ZINC000014997941 962621422 /nfs/dbraw/zinc/62/14/22/962621422.db2.gz SUNYFEDBMDDAKD-JOCHJYFZSA-N 1 0 406.501 3.507 50 30 HHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@@H]1c1ccccc1F ZINC000019938568 558312902 /nfs/dbraw/zinc/31/29/02/558312902.db2.gz KBZJXSSOQPMDMO-FQEVSTJZSA-N 1 0 414.452 3.885 50 30 HHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccc(N(C)C)cc1 ZINC000019938705 558313228 /nfs/dbraw/zinc/31/32/28/558313228.db2.gz ZZOZIGKXAXUKRB-QFIPXVFZSA-N 1 0 421.541 3.673 50 30 HHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@@H]1c1ccc(F)cc1 ZINC000020119881 558337064 /nfs/dbraw/zinc/33/70/64/558337064.db2.gz CLIHBQOQPPOJSH-FQEVSTJZSA-N 1 0 414.452 3.885 50 30 HHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(C)o2)[C@H]1c1cccs1 ZINC000020135657 558337690 /nfs/dbraw/zinc/33/76/90/558337690.db2.gz HSBKSLULDGWZNJ-GOSISDBHSA-N 1 0 402.516 3.960 50 30 HHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@H]1c1ccco1 ZINC000020149948 558340278 /nfs/dbraw/zinc/34/02/78/558340278.db2.gz MLBHKMHSKVLUHT-HXUWFJFHSA-N 1 0 408.454 3.946 50 30 HHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccco1 ZINC000020190079 558344395 /nfs/dbraw/zinc/34/43/95/558344395.db2.gz JWDZDEUEIOLIQJ-SFHVURJKSA-N 1 0 402.878 3.853 50 30 HHEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccc(C(C)C)cc2)cc1 ZINC000020394356 558359687 /nfs/dbraw/zinc/35/96/87/558359687.db2.gz GVGUKNIQMIQROF-JOCHJYFZSA-N 1 0 422.525 3.959 50 30 HHEARO C=CCn1c2cc3c(cc2cc(C[NH2+]C[C@H]2COc4ccccc4O2)c1=O)CCC3 ZINC000299774346 558841638 /nfs/dbraw/zinc/84/16/38/558841638.db2.gz CFYWUOVTSUGLCC-NRFANRHFSA-N 1 0 402.494 3.606 50 30 HHEARO NC(=NOCC(=O)Nc1ccc(Cl)cc1)c1ccccc1C[NH+]1CCCCC1 ZINC000058134896 558900857 /nfs/dbraw/zinc/90/08/57/558900857.db2.gz XSMJFBQVXFQXFP-UHFFFAOYSA-N 1 0 400.910 3.602 50 30 HHEARO Cc1ccc(N2C(=O)C[n+]3ccccc3[C@@]2(C)C(=O)Nc2ccc(Cl)cc2)cc1 ZINC000005006263 559227210 /nfs/dbraw/zinc/22/72/10/559227210.db2.gz JSIVEEYGWOWJLH-QHCPKHFHSA-O 1 0 406.893 3.837 50 30 HHEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccc(C)cc2)c(C)c1 ZINC000102864263 560832493 /nfs/dbraw/zinc/83/24/93/560832493.db2.gz FTLZGDLYMYAWNJ-MOBKVPTQSA-N 1 0 422.525 3.685 50 30 HHEARO N#Cc1ccc(CN2CCN(C(=O)c3ccccc3SC[C@@H]3CCCO3)CC2)cc1 ZINC000024527479 560843489 /nfs/dbraw/zinc/84/34/89/560843489.db2.gz SNMHQGRGNMRASZ-NRFANRHFSA-N 1 0 421.566 3.787 50 30 HHEARO C=CCOC[C@@H](O)C[N@@H+](Cc1cccc(Cl)c1)C[C@H]1CC(c2ccccc2)=NO1 ZINC000104984821 560859059 /nfs/dbraw/zinc/85/90/59/560859059.db2.gz JRECSVGSSQHFRA-FCHUYYIVSA-N 1 0 414.933 3.899 50 30 HHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccncc2)[C@@H]1c1cccc(Cl)c1 ZINC000020502041 568619497 /nfs/dbraw/zinc/61/94/97/568619497.db2.gz QHDRAWZWCDRELL-IBGZPJMESA-N 1 0 413.905 3.655 50 30 HHEARO O=C(c1ccsc1)N1CC[C@]2(C1)Nc1cccnc1[NH+]=C2NCc1ccccc1 ZINC000096309971 568724033 /nfs/dbraw/zinc/72/40/33/568724033.db2.gz BUMYGQRODVOGMO-JOCHJYFZSA-N 1 0 403.511 3.864 50 30 biogenic HHEARO N#Cc1c(NC(=O)C[n+]2ccc(C(=O)c3ccccc3)cc2)sc2c1CCCC2 ZINC000003362604 568888350 /nfs/dbraw/zinc/88/83/50/568888350.db2.gz RWCYEQBHSHTTRF-UHFFFAOYSA-O 1 0 402.499 3.656 50 30 HHEARO C=CCn1nc(C(=O)N2CCCCCC2)c2c1CC[C@H]([NH2+]CCc1ccccc1F)C2 ZINC000014743273 569003443 /nfs/dbraw/zinc/00/34/43/569003443.db2.gz BZCWEQNHKLKBDV-FQEVSTJZSA-N 1 0 424.564 3.914 50 30 HHEARO C=CCc1cc(OC)ccc1OC[C@H](O)C[NH+]1CCN(c2cccc(Cl)c2)CC1 ZINC000020109730 569018677 /nfs/dbraw/zinc/01/86/77/569018677.db2.gz VBAYAUJHYYTFOC-OAQYLSRUSA-N 1 0 416.949 3.639 50 30 HHEARO CC[NH+](CC)CCNC(=O)c1ccc(/N=C/c2cc(Br)ccc2O)cc1 ZINC000001735827 569041086 /nfs/dbraw/zinc/04/10/86/569041086.db2.gz CBIPVPUIEFIXSX-OEAKJJBVSA-N 1 0 418.335 3.977 50 30 HHEARO C[N+](C)(C)CC(=O)Nc1ccc(Br)cc1C(=O)c1ccc(Cl)cc1 ZINC000001835223 569056353 /nfs/dbraw/zinc/05/63/53/569056353.db2.gz HUTYCLGZRPRHFE-UHFFFAOYSA-O 1 0 410.719 3.978 50 30 HHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(C)o2)[C@@H]1c1ccc(C)o1 ZINC000006785079 569121497 /nfs/dbraw/zinc/12/14/97/569121497.db2.gz TUIMPPBRTUOMTQ-WOOAAIBNSA-N 1 0 400.475 3.643 50 30 HHEARO C[NH+](C)CCCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@H]1c1ccccc1 ZINC000006787061 569121896 /nfs/dbraw/zinc/12/18/96/569121896.db2.gz LMXCBADXRACXKY-JBCNATCCSA-N 1 0 404.466 3.806 50 30 HHEARO COc1ccc(/C=N/n2cnc3c4cc(C)ccc4[nH]c3c2=O)cc1C[NH+]1CCCC1 ZINC000002262829 569325433 /nfs/dbraw/zinc/32/54/33/569325433.db2.gz ITRRXRUPEHMBOX-LGJNPRDNSA-N 1 0 415.497 3.673 50 30 HHEARO COc1ccc(/C=N/n2cnc3c4cc(F)ccc4[nH]c3c2=O)cc1C[NH+]1CCCC1 ZINC000002413571 569397096 /nfs/dbraw/zinc/39/70/96/569397096.db2.gz CLOIWLHDQFHECW-RPPGKUMJSA-N 1 0 419.460 3.504 50 30 HHEARO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](C[N@H+]4C[C@@]5(C)CN(C)C[C@@](C)(C4)C5)[C@H]3C[C@@H]12 ZINC000012657668 569402437 /nfs/dbraw/zinc/40/24/37/569402437.db2.gz PFQRJCHPMNQUKS-KWFIICCUSA-N 1 0 400.607 3.964 50 30 biogenic HHEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](CC)CC)[C@H]2c2ccccc2)cc1 ZINC000009015481 571211497 /nfs/dbraw/zinc/21/14/97/571211497.db2.gz IIARNICRJAWENJ-MOBKVPTQSA-N 1 0 422.525 3.849 50 30 HHEARO COc1ccc(CC[N@H+](C)CC(=O)N(C)[C@@H](C#N)c2ccccc2Cl)cc1OC ZINC000005668521 557667681 /nfs/dbraw/zinc/66/76/81/557667681.db2.gz PVXGSHSRWXPZLD-IBGZPJMESA-N 1 0 415.921 3.555 50 30 HHEARO COc1cccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCC[NH+](C)C)c1 ZINC000008739501 557803455 /nfs/dbraw/zinc/80/34/55/557803455.db2.gz TWMKBOJNDJIMFO-OAQYLSRUSA-N 1 0 408.498 3.534 50 30 HHEARO C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccccc2)cc1C ZINC000019928745 558308849 /nfs/dbraw/zinc/30/88/49/558308849.db2.gz PWATYHDCLDEJHB-JOCHJYFZSA-N 1 0 420.509 3.700 50 30 HHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2C)[C@@H]1c1ccccc1 ZINC000020082255 558330932 /nfs/dbraw/zinc/33/09/32/558330932.db2.gz JMBHNVPOUQZHJO-QFIPXVFZSA-N 1 0 422.525 3.924 50 30 HHEARO C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccccc2F)cc1 ZINC000020171060 558343330 /nfs/dbraw/zinc/34/33/30/558343330.db2.gz AURPMZSYPFKSDI-OAQYLSRUSA-N 1 0 424.472 3.530 50 30 HHEARO C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccc(F)cc2)cc1 ZINC000020189049 558344405 /nfs/dbraw/zinc/34/44/05/558344405.db2.gz FSIRCGYXCXUTQV-OAQYLSRUSA-N 1 0 424.472 3.530 50 30 HHEARO Cc1ccc([C@@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2CC[NH+](C)C)cc1 ZINC000020438758 558363490 /nfs/dbraw/zinc/36/34/90/558363490.db2.gz LIUGBRWBMQAABB-JOCHJYFZSA-N 1 0 422.525 3.922 50 30 HHEARO CC(C)COc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccccc2)cc1 ZINC000013003098 558501029 /nfs/dbraw/zinc/50/10/29/558501029.db2.gz OHFCYCTVKMOZOK-JOCHJYFZSA-N 1 0 422.525 3.861 50 30 HHEARO Cc1cc(OCC(=O)ONC(=[NH2+])Cc2ccc(Cl)cc2)ccc1Br ZINC000004936947 559212025 /nfs/dbraw/zinc/21/20/25/559212025.db2.gz PQYQLOWWZYLHJO-UHFFFAOYSA-N 1 0 411.683 3.848 50 30 HHEARO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[NH+]4CCN(c5ccc(C#N)cc5)CC4)[C@H]3C[C@@H]12 ZINC000061999330 560565256 /nfs/dbraw/zinc/56/52/56/560565256.db2.gz NMKXSEUZYRAJBJ-HROMDODWSA-N 1 0 419.569 3.994 50 30 biogenic HHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@H]1c1cccs1 ZINC000005488617 560597661 /nfs/dbraw/zinc/59/76/61/560597661.db2.gz GTLIFBQJZIPSKA-SELCWUDQSA-N 1 0 402.491 3.651 50 30 HHEARO C[NH+](C)CCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1cccs1 ZINC000005576812 560624701 /nfs/dbraw/zinc/62/47/01/560624701.db2.gz NEHGCBBCMAIWGZ-HVESIFNPSA-N 1 0 404.919 3.775 50 30 HHEARO CCCOc1cccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CC[NH+](C)C)c1 ZINC000018188516 560781700 /nfs/dbraw/zinc/78/17/00/560781700.db2.gz JIWGPJBRVVFNPO-OAQYLSRUSA-N 1 0 408.498 3.615 50 30 HHEARO C=CCOc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CC[NH+](C)C)cc1 ZINC000101293901 560791082 /nfs/dbraw/zinc/79/10/82/560791082.db2.gz XRUWNUIAMBVJQH-MOBKVPTQSA-N 1 0 420.509 3.543 50 30 HHEARO C=CCOc1cccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CC[NH+](C)C)c1 ZINC000101313326 560791495 /nfs/dbraw/zinc/79/14/95/560791495.db2.gz GREIDRLRZQLTDB-MOBKVPTQSA-N 1 0 420.509 3.543 50 30 HHEARO CCC[N@H+](C)C[C@H]1CCN([C@H](C)C(=O)Nc2sc3c(c2C#N)CCCCC3)C1 ZINC000106922520 560894477 /nfs/dbraw/zinc/89/44/77/560894477.db2.gz HOBKPAAZXPEGQH-IAGOWNOFSA-N 1 0 402.608 3.879 50 30 HHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@@H]1c1ccc(OC)cc1 ZINC000006785305 568459313 /nfs/dbraw/zinc/45/93/13/568459313.db2.gz XHUCOGYRQIIGIX-WOOAAIBNSA-N 1 0 414.527 3.520 50 30 HHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(C)o2)[C@H]1c1ccc(C)o1 ZINC000020171869 568592505 /nfs/dbraw/zinc/59/25/05/568592505.db2.gz IDJWEEFWWOUYPY-LJQANCHMSA-N 1 0 400.475 3.800 50 30 HHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@@H]1c1ccccn1 ZINC000020192308 568593680 /nfs/dbraw/zinc/59/36/80/568593680.db2.gz CNDGLWWHXAYKHO-NRFANRHFSA-N 1 0 407.514 3.700 50 30 HHEARO CSc1nc(N2CC[NH+](CCc3ccccc3)CC2)c2c(c1C#N)CC(C)(C)OC2 ZINC000095477498 568631328 /nfs/dbraw/zinc/63/13/28/568631328.db2.gz JLHQZYRSEZULJD-UHFFFAOYSA-N 1 0 422.598 3.891 50 30 HHEARO C[C@]12CCC[C@]3(CO3)[C@@H]1C[C@H]1[C@@H](C2)OC(=O)[C@@H]1C[NH+]1CCC(c2cccnc2)CC1 ZINC000004000081 568931968 /nfs/dbraw/zinc/93/19/68/568931968.db2.gz TYNKFXJRFRLLEB-IRXCLELFSA-N 1 0 410.558 3.788 50 30 biogenic HHEARO CC#CCN1C(=O)N[C@](CCc2ccccc2)(C2CC[NH+](C/C=C/C(C)C)CC2)C1=O ZINC000011964815 568992664 /nfs/dbraw/zinc/99/26/64/568992664.db2.gz FVDBHPOKDQQUHN-ZMXFDXOUSA-N 1 0 421.585 3.857 50 30 HHEARO C=C(Cl)Cn1c2cc3c(cc2cc(C[N@H+](C)CCc2ccccn2)c1=O)OCO3 ZINC000012247650 568994017 /nfs/dbraw/zinc/99/40/17/568994017.db2.gz QLNVTFHQJUTGBK-UHFFFAOYSA-N 1 0 411.889 3.552 50 30 HHEARO C=CCOc1ccccc1C[NH+]1CCC(n2nccc2NC(=O)c2cccnc2)CC1 ZINC000014972121 569004213 /nfs/dbraw/zinc/00/42/13/569004213.db2.gz GQGGMLIBLBIRJN-UHFFFAOYSA-N 1 0 417.513 3.932 50 30 HHEARO C=CCOc1ccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2CCC[NH+](C)C)cc1 ZINC000002428106 569007412 /nfs/dbraw/zinc/00/74/12/569007412.db2.gz VVQGOXMRSUNUTM-JOCHJYFZSA-N 1 0 418.493 3.855 50 30 HHEARO C=CCn1nc(C(=O)N(C)C)c2c1CC[C@H]([NH2+]Cc1nc(-c3ccccc3)cs1)C2 ZINC000014751038 962567994 /nfs/dbraw/zinc/56/79/94/962567994.db2.gz USSFPEFTWVBLKJ-KRWDZBQOSA-N 1 0 421.570 3.542 50 30 HHEARO C=CC[N+](C)(C)CCN1C(=O)[C@H]2[C@H](C1=O)[C@H](c1ccccc1)C=C[C@H]2c1ccccc1 ZINC000250857217 519120982 /nfs/dbraw/zinc/12/09/82/519120982.db2.gz RITVWLKAXUJITM-CXSMSNRLSA-N 1 0 415.557 3.987 50 30 HHEARO CC[NH+](CC)[C@H](CNC(=O)/C=C/c1ccc(OCC#N)cc1)c1cccc(OC)c1 ZINC000029787634 520859617 /nfs/dbraw/zinc/85/96/17/520859617.db2.gz XGENHCVRUQHNSG-RBNVVWFDSA-N 1 0 407.514 3.810 50 30 HHEARO CCOc1ccc(C(=O)C=CNc2ccc(C(=O)NCC[NH+](CC)CC)cc2)cc1 ZINC000051318826 520871745 /nfs/dbraw/zinc/87/17/45/520871745.db2.gz RAOOOAJIFNBQJP-FOCLMDBBSA-N 1 0 409.530 3.965 50 30 HHEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH3+])[C@@H]2c2ccc(C(C)(C)C)cc2)cc1 ZINC000025180663 523553756 /nfs/dbraw/zinc/55/37/56/523553756.db2.gz GKAIBWWUCSHVCM-OAQYLSRUSA-N 1 0 422.525 3.920 50 30 HHEARO COc1ccc(OC)c(NC(=O)C[n+]2cn(Cc3ccccc3)c3ccccc32)c1 ZINC000002532605 557354988 /nfs/dbraw/zinc/35/49/88/557354988.db2.gz SEOUFLXUHLXXLC-UHFFFAOYSA-O 1 0 402.474 3.633 50 30 HHEARO N#Cc1ccsc1NC(=O)CCN1CC[NH+](Cc2cccc3ccccc32)CC1 ZINC000022785981 557820940 /nfs/dbraw/zinc/82/09/40/557820940.db2.gz CWYNZXPLGZRZIF-UHFFFAOYSA-N 1 0 404.539 3.919 50 30 HHEARO CCOc1cccc([C@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCC[NH+](C)C)c1 ZINC000019999660 558317881 /nfs/dbraw/zinc/31/78/81/558317881.db2.gz GEEQWWIMIJYQHE-FQEVSTJZSA-N 1 0 412.486 3.517 50 30 HHEARO CCCOc1ccc([C@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CC[NH+](C)C)cc1 ZINC000020264517 558352580 /nfs/dbraw/zinc/35/25/80/558352580.db2.gz DWWNAJLHAKLMEY-FQEVSTJZSA-N 1 0 412.486 3.517 50 30 HHEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccccc2)cc1C ZINC000017138717 558823743 /nfs/dbraw/zinc/82/37/43/558823743.db2.gz LSTMSMOZSLBELZ-NRFANRHFSA-N 1 0 408.498 3.534 50 30 HHEARO CCOC(=O)c1ccc(NC(=O)C[n+]2cc(-c3ccc(Cl)cc3)n3c2CCC3)cc1 ZINC000017207327 558825897 /nfs/dbraw/zinc/82/58/97/558825897.db2.gz BMKCDTGQOBEURS-UHFFFAOYSA-O 1 0 424.908 3.858 50 30 HHEARO CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2cccs2)cc1 ZINC000017250625 558826279 /nfs/dbraw/zinc/82/62/79/558826279.db2.gz UUMFVQGZXKWPMQ-IBGZPJMESA-N 1 0 414.527 3.675 50 30 HHEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2cccs2)c(C)c1 ZINC000018191562 558833112 /nfs/dbraw/zinc/83/31/12/558833112.db2.gz HRNAFQWHAMKXKJ-LJQANCHMSA-N 1 0 414.527 3.595 50 30 HHEARO CCOc1ccc(N2C(=O)C[n+]3ccccc3[C@H]2C(=O)Nc2c(C)cccc2C)cc1 ZINC000004961953 559217869 /nfs/dbraw/zinc/21/78/69/559217869.db2.gz FOUPDEHJQXGTJH-DEOSSOPVSA-O 1 0 416.501 3.716 50 30 HHEARO Cc1cccc(C)c1NC(=O)[C@H]1c2cccc[n+]2CC(=O)N1c1cccc(Cl)c1 ZINC000004961972 559218015 /nfs/dbraw/zinc/21/80/15/559218015.db2.gz SWGIBNGMZPDZMB-JOCHJYFZSA-O 1 0 406.893 3.971 50 30 HHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@H]1c1ccc(OC)cc1 ZINC000005408353 560583525 /nfs/dbraw/zinc/58/35/25/560583525.db2.gz HAJSCWWFQYTTSQ-HOGKFDNTSA-N 1 0 422.525 3.767 50 30 HHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@@H]1c1ccc(F)cc1 ZINC000005564223 560615709 /nfs/dbraw/zinc/61/57/09/560615709.db2.gz IWAMSGLPRFDPIA-NHFXJNLRSA-N 1 0 414.452 3.728 50 30 HHEARO C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccc(C)cc2)cc1 ZINC000101287341 560790725 /nfs/dbraw/zinc/79/07/25/560790725.db2.gz FEQQIALMRFICIT-MOBKVPTQSA-N 1 0 420.509 3.543 50 30 HHEARO CCCOc1cccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CC[NH+](C)C)c1 ZINC000020229702 568595142 /nfs/dbraw/zinc/59/51/42/568595142.db2.gz XCISXGYXSRVHGN-JOCHJYFZSA-N 1 0 422.525 3.924 50 30 HHEARO C=CCOc1cccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CC[NH+](C)C)c1 ZINC000020233231 568595399 /nfs/dbraw/zinc/59/53/99/568595399.db2.gz ZLMKRMZHFQSDFM-OAQYLSRUSA-N 1 0 424.472 3.530 50 30 HHEARO Cc1cc(O)c(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccccc2)cc1C ZINC000020310043 568598623 /nfs/dbraw/zinc/59/86/23/568598623.db2.gz IAJKNQLNVGTJER-NRFANRHFSA-N 1 0 408.498 3.539 50 30 HHEARO N#Cc1ccc(CN2CCC[N@@H+](C[C@@H](O)COc3cccc4ccccc43)CC2)cc1 ZINC000025303789 568763356 /nfs/dbraw/zinc/76/33/56/568763356.db2.gz SADNTSMIJDIVHI-XMMPIXPASA-N 1 0 415.537 3.659 50 30 HHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2C)[C@H]1c1ccccc1 ZINC000005979247 568833877 /nfs/dbraw/zinc/83/38/77/568833877.db2.gz DSXKAAYYAWRREX-HOGKFDNTSA-N 1 0 422.525 3.767 50 30 HHEARO COc1ccc(/C=C/C(=O)C[C@H]2c3c(cc4c(c3OC)OCO4)CC[N+]2(C)C)cc1 ZINC000001279999 568910387 /nfs/dbraw/zinc/91/03/87/568910387.db2.gz FJNWTLFDBNUEMT-FKIZTMCRSA-N 1 0 410.490 3.779 50 30 biogenic HHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(C)o2)[C@@H]1c1ccc(F)cc1 ZINC000004311107 568960803 /nfs/dbraw/zinc/96/08/03/568960803.db2.gz NALQEPVYPFVHNN-NHFXJNLRSA-N 1 0 414.477 3.881 50 30 HHEARO N#CCc1ccc(NC(=O)c2cnn(-c3ccc(F)cc3F)c2C2CC[NH2+]CC2)cc1 ZINC000015726943 568978358 /nfs/dbraw/zinc/97/83/58/568978358.db2.gz XIPJKDDSZKICMM-UHFFFAOYSA-N 1 0 421.451 3.936 50 30 HHEARO CC#CCN1C(=O)N[C@](CCc2ccccc2)(C2CC[NH+](CCC(C)C)CC2)C1=O ZINC000012134772 568993550 /nfs/dbraw/zinc/99/35/50/568993550.db2.gz BGUMFLCXYMJOKC-RUZDIDTESA-N 1 0 409.574 3.691 50 30 HHEARO C=CCn1nc(C(=O)N2CCCCCC2)c2c1CC[C@H]([NH2+]Cc1ccccc1F)C2 ZINC000014743121 569003571 /nfs/dbraw/zinc/00/35/71/569003571.db2.gz XZWFLQWJNGPCND-IBGZPJMESA-N 1 0 410.537 3.872 50 30 HHEARO COc1ccccc1[C@H]1C(C(=O)c2cc(C)ccc2C)=C(O)C(=O)N1CCC[NH+](C)C ZINC000020166907 569007935 /nfs/dbraw/zinc/00/79/35/569007935.db2.gz PEKPJERWPGVEPU-QFIPXVFZSA-N 1 0 422.525 3.842 50 30 HHEARO Cc1ccc([C@@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2CC[NH+](C)C)cc1 ZINC000006160876 569015862 /nfs/dbraw/zinc/01/58/62/569015862.db2.gz GIHLDWYDEMQCEZ-HOGKFDNTSA-N 1 0 422.525 3.766 50 30 HHEARO C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccccc2)cc1 ZINC000006787125 569121965 /nfs/dbraw/zinc/12/19/65/569121965.db2.gz DASFBFOYIRVUEC-MOBKVPTQSA-N 1 0 420.509 3.625 50 30 HHEARO CCN(CC(=O)Nc1cc(Cl)ccc1C)CC(=O)N(C)C1(C#N)CCCCC1 ZINC000007681516 569300398 /nfs/dbraw/zinc/30/03/98/569300398.db2.gz HNCIVLMGIGTDTK-UHFFFAOYSA-N 1 0 404.942 3.594 50 30 HHEARO Cc1c(C)n(Cc2ccco2)c(NC(=O)C[N@@H+](C)[C@@H](C)Cc2ccc(O)cc2)c1C#N ZINC000079099660 569427314 /nfs/dbraw/zinc/42/73/14/569427314.db2.gz BKTAOBDNXHAXOL-INIZCTEOSA-N 1 0 420.513 3.825 50 30 HHEARO C[NH+](C)CCCN1C(=O)C(O)=C(C(=O)c2ccco2)[C@H]1c1ccc(Cl)c(Cl)c1 ZINC000008996250 571208859 /nfs/dbraw/zinc/20/88/59/571208859.db2.gz CYIKDXQNKRMINZ-GROYHEBESA-N 1 0 423.296 3.960 50 30 HHEARO CCOc1ccccc1NC(=S)C(C(=O)c1ccc(OC)cc1)[n+]1ccn(C)c1 ZINC000003292463 960480847 /nfs/dbraw/zinc/48/08/47/960480847.db2.gz RQPRCGRBERKWNI-UHFFFAOYSA-O 1 0 410.519 3.771 50 30 HHEARO C=CC[C@@H]1CC=C[C@@H](c2ccccc2)N1C(=O)c1cn(CC[NH+]2CCCCC2)nn1 ZINC000012092443 962236985 /nfs/dbraw/zinc/23/69/85/962236985.db2.gz POPMKVRWBQNXCW-GGAORHGYSA-N 1 0 405.546 3.852 50 30 HHEARO CC[NH+](CC)[C@@H](CNC(=O)/C=C\c1ccc(OCC#N)cc1)c1cccc(OC)c1 ZINC000096947471 969060368 /nfs/dbraw/zinc/06/03/68/969060368.db2.gz XGENHCVRUQHNSG-OVTQYCMBSA-N 1 0 407.514 3.810 50 30 HHEARO C=CC[N@@H+](C[C@H](O)COc1ccccc1)C[C@@H]1CC(c2ccc(Cl)cc2)=NO1 ZINC000036146666 518776104 /nfs/dbraw/zinc/77/61/04/518776104.db2.gz GWYHXZKNWSHKOV-FPOVZHCZSA-N 1 0 400.906 3.761 50 30 HHEARO C=CCn1c(CC[NH+]2CCCCC2)nnc1SCC(=O)Nc1ccc(Cl)cc1 ZINC000032777024 519176745 /nfs/dbraw/zinc/17/67/45/519176745.db2.gz BDDJDHGZMWHTCF-UHFFFAOYSA-N 1 0 419.982 3.877 50 30 HHEARO C=CCn1c(CC[NH+]2CCCCC2)nnc1SCC(=O)Nc1cccc(C)c1C ZINC000032776974 519177938 /nfs/dbraw/zinc/17/79/38/519177938.db2.gz DIEWHZUAUGDDPJ-UHFFFAOYSA-N 1 0 413.591 3.840 50 30 HHEARO CCCOc1cccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCC[NH+](C)C)c1 ZINC000033511351 520467228 /nfs/dbraw/zinc/46/72/28/520467228.db2.gz RUWQUELBNHEGCV-HXUWFJFHSA-N 1 0 412.486 3.598 50 30 HHEARO CN(C)c1ccc([C@@H]2C3=C(CCCC3=O)NC3=[NH+][C@H](c4ccccc4Cl)NN32)cc1 ZINC000032818807 522244191 /nfs/dbraw/zinc/24/41/91/522244191.db2.gz OULVUZNVEYEONB-YADHBBJMSA-N 1 0 421.932 3.932 50 30 HHEARO Cc1ccc([C@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2CC[NH+](C)C)cc1 ZINC000020438763 525985472 /nfs/dbraw/zinc/98/54/72/525985472.db2.gz LIUGBRWBMQAABB-QFIPXVFZSA-N 1 0 422.525 3.922 50 30 HHEARO COc1cccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCC[NH+](C)C)c1 ZINC000008739500 557803431 /nfs/dbraw/zinc/80/34/31/557803431.db2.gz TWMKBOJNDJIMFO-NRFANRHFSA-N 1 0 408.498 3.534 50 30 HHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(C)o2)[C@@H]1c1cccs1 ZINC000020135653 558337482 /nfs/dbraw/zinc/33/74/82/558337482.db2.gz HSBKSLULDGWZNJ-SFHVURJKSA-N 1 0 402.516 3.960 50 30 HHEARO CCCOc1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CC[NH+](C)C)cc1 ZINC000020193471 558344808 /nfs/dbraw/zinc/34/48/08/558344808.db2.gz JFPZMPPGPFEDTJ-LJQANCHMSA-N 1 0 414.527 3.677 50 30 HHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@@H]1c1ccco1 ZINC000020293820 558354192 /nfs/dbraw/zinc/35/41/92/558354192.db2.gz ADBIUYKQOWQIGA-BTYIYWSLSA-N 1 0 424.497 3.523 50 30 HHEARO Cc1nc(NC(=[NH2+])Nc2ccccc2C(F)(F)F)[nH]c(=O)c1Cc1ccccc1 ZINC000020512155 558382369 /nfs/dbraw/zinc/38/23/69/558382369.db2.gz ULTVWMLBYQACCP-UHFFFAOYSA-N 1 0 401.392 3.746 50 30 HHEARO CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccco2)cc1 ZINC000017056805 558813372 /nfs/dbraw/zinc/81/33/72/558813372.db2.gz ROHQRMCIXRIBNX-FQEVSTJZSA-N 1 0 412.486 3.597 50 30 HHEARO C#CC1(OC[C@@H](O)C[NH+]2CCN(c3cccc(C(F)(F)F)c3)CC2)CCCCC1 ZINC000023118517 559013428 /nfs/dbraw/zinc/01/34/28/559013428.db2.gz SDKXUWMRKYQIFU-FQEVSTJZSA-N 1 0 410.480 3.541 50 30 in-man HHEARO N#Cc1ccc(C[NH+]2CCN(c3nc(-c4cccnc4)nc4ccccc43)CC2)cc1 ZINC000024014025 559187426 /nfs/dbraw/zinc/18/74/26/559187426.db2.gz XTEWXWRHERBWTQ-UHFFFAOYSA-N 1 0 406.493 3.886 50 30 HHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccccc1F ZINC000005564198 560615628 /nfs/dbraw/zinc/61/56/28/560615628.db2.gz HEWOZZOBWZQTBM-MRJHHRETSA-N 1 0 410.489 3.979 50 30 HHEARO Cc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccc(OC(C)C)cc2)o1 ZINC000018010089 560750046 /nfs/dbraw/zinc/75/00/46/560750046.db2.gz BSCLKRALXPBAIA-FQEVSTJZSA-N 1 0 412.486 3.515 50 30 HHEARO C=CCOc1cccc([C@@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCC[NH+](C)C)c1 ZINC000101313593 560791479 /nfs/dbraw/zinc/79/14/79/560791479.db2.gz XTWNEOPZBPARAA-JBCNATCCSA-N 1 0 424.497 3.526 50 30 HHEARO CC(C)[C@@](C)(C#N)NC(=O)C[NH2+][C@@H](c1ccc(F)c(F)c1)C(C)(C)N1CCCC1 ZINC000096012772 568685233 /nfs/dbraw/zinc/68/52/33/568685233.db2.gz HRIFSRQVBUIOMG-RBBKRZOGSA-N 1 0 406.521 3.524 50 30 HHEARO COc1ccc(C(=O)N2CC[C@]3(C2)Nc2cccnc2[NH+]=C3NC2CCCC2)c(C)c1 ZINC000096310005 568724123 /nfs/dbraw/zinc/72/41/23/568724123.db2.gz PJRYDYUIQBUGFC-XMMPIXPASA-N 1 0 419.529 3.862 50 30 biogenic HHEARO O=C(C[n+]1ccc(-c2ccccc2)nc1)c1ccc(I)cc1 ZINC000003124325 568727517 /nfs/dbraw/zinc/72/75/17/568727517.db2.gz QJLLWOSVZMJVSL-UHFFFAOYSA-N 1 0 401.227 3.524 50 30 HHEARO Cc1cccc(N2CC[NH+](C[C@@H]3C(=O)O[C@@H]4C[C@@]5(C)CCC[C@H](C)[C@]56O[C@@H]6[C@H]34)CC2)c1 ZINC000059415296 568953079 /nfs/dbraw/zinc/95/30/79/568953079.db2.gz JMGOFRBCTALPQQ-QXYMXEMSSA-N 1 0 424.585 3.642 50 30 biogenic HHEARO C=CCC(O)(CC=C)C[NH2+]C1CCN(c2cccc(NC(=O)c3cccnc3)c2)CC1 ZINC000011785632 568992123 /nfs/dbraw/zinc/99/21/23/568992123.db2.gz BIVMZTZCCYDJQV-UHFFFAOYSA-N 1 0 420.557 3.776 50 30 HHEARO C=CCOc1ccccc1C[N@H+]1CCC[C@@H](CNC(=O)COc2ccccc2OC)C1 ZINC000012571462 568995147 /nfs/dbraw/zinc/99/51/47/568995147.db2.gz UPRZRCFQKRPNHQ-FQEVSTJZSA-N 1 0 424.541 3.667 50 30 HHEARO C=CCn1nc(C(=O)N2CCCCCC2)c2c1CC[C@H]([NH2+]Cc1ccccc1OC)C2 ZINC000014747387 569003650 /nfs/dbraw/zinc/00/36/50/569003650.db2.gz UYVRFWNDVVIMAZ-FQEVSTJZSA-N 1 0 422.573 3.741 50 30 HHEARO COc1ccccc1[C@@H]1C(C(=O)c2cc(C)ccc2C)=C(O)C(=O)N1CCC[NH+](C)C ZINC000020166909 569007917 /nfs/dbraw/zinc/00/79/17/569007917.db2.gz PEKPJERWPGVEPU-JOCHJYFZSA-N 1 0 422.525 3.842 50 30 HHEARO COc1ccc(C(=O)C(C(=S)Nc2cccc(C)c2)[n+]2cccc(CO)c2)cc1 ZINC000006401354 569024478 /nfs/dbraw/zinc/02/44/78/569024478.db2.gz ZAPGASBBFNBUHB-UHFFFAOYSA-O 1 0 407.515 3.834 50 30 HHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@@H]1c1ccccn1 ZINC000006243548 569034584 /nfs/dbraw/zinc/03/45/84/569034584.db2.gz LGOQFWSFLDKFRJ-MRJHHRETSA-N 1 0 419.481 3.591 50 30 HHEARO COC(=O)[C@@H](C#N)c1nc2ccccc2nc1NC[C@H](c1ccccc1)[NH+]1CCCC1 ZINC000013022520 569051244 /nfs/dbraw/zinc/05/12/44/569051244.db2.gz WJLGAZPTRLUQMF-GHTZIAJQSA-N 1 0 415.497 3.659 50 30 HHEARO CC(C)Oc1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CC[NH+](C)C)cc1 ZINC000006781939 569120456 /nfs/dbraw/zinc/12/04/56/569120456.db2.gz UKPBGRTUXLCSSS-LFVOPCPISA-N 1 0 414.527 3.519 50 30 HHEARO C[NH+](C)CCCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@@H]1c1ccc(Cl)cc1 ZINC000006812673 569136678 /nfs/dbraw/zinc/13/66/78/569136678.db2.gz IGLAAEFACNLALZ-HVESIFNPSA-N 1 0 404.919 3.775 50 30 HHEARO Cc1ccc([C@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCC[NH+](C)C)o1 ZINC000006813307 569136749 /nfs/dbraw/zinc/13/67/49/569136749.db2.gz NPKRVQQDCBBTMC-NHFXJNLRSA-N 1 0 408.454 3.708 50 30 HHEARO C=CCOc1ccccc1C[N@@H+]1CCC[C@H](CNS(=O)(=O)Cc2ccccc2)C1 ZINC000012431449 962279516 /nfs/dbraw/zinc/27/95/16/962279516.db2.gz RZHVARBOUWJWDW-OAQYLSRUSA-N 1 0 414.571 3.583 50 30 HHEARO C=CCn1nc(C(=O)N(C)C)c2c1CC[C@H]([N@H+](C)Cc1cccc3ccccc31)C2 ZINC000014754281 962569080 /nfs/dbraw/zinc/56/90/80/962569080.db2.gz NXHIKQOXDSTLKF-FQEVSTJZSA-N 1 0 402.542 3.913 50 30 HHEARO CCCCCCCC(=O)N1CCC([NH+]2CCC(C(=O)NCc3ccco3)CC2)CC1 ZINC000102992035 519961221 /nfs/dbraw/zinc/96/12/21/519961221.db2.gz JPMJSMXZTFPTCR-UHFFFAOYSA-N 1 0 417.594 3.959 50 30 HHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@@H]1c1ccccn1 ZINC000102545127 520599078 /nfs/dbraw/zinc/59/90/78/520599078.db2.gz VQIMFLVNXSCVNF-MRJHHRETSA-N 1 0 407.514 3.544 50 30 HHEARO CN(C)c1ccc([C@@H]2C3=C(CCCC3=O)NC3=[NH+][C@@H](c4ccccc4Cl)NN32)cc1 ZINC000032818809 522245829 /nfs/dbraw/zinc/24/58/29/522245829.db2.gz OULVUZNVEYEONB-FGZHOGPDSA-N 1 0 421.932 3.932 50 30 HHEARO CCOC(=O)c1cnc(ONC(=[NH2+])c2ccc(C(C)(C)C)cc2)nc1C(F)(F)F ZINC000004324108 557541368 /nfs/dbraw/zinc/54/13/68/557541368.db2.gz VKBJAXJYJWFADC-UHFFFAOYSA-N 1 0 410.396 3.669 50 30 HHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccncc2)[C@H]1c1ccc(Cl)cc1 ZINC000019882166 558301327 /nfs/dbraw/zinc/30/13/27/558301327.db2.gz NYEFYIIQNYNEMR-LJQANCHMSA-N 1 0 413.905 3.655 50 30 HHEARO C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccccc2)c(C)c1 ZINC000019928914 558309184 /nfs/dbraw/zinc/30/91/84/558309184.db2.gz IOWSFRSRPRTWMM-JOCHJYFZSA-N 1 0 420.509 3.700 50 30 HHEARO CCOc1cccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCC[NH+](C)C)c1 ZINC000019938514 558312896 /nfs/dbraw/zinc/31/28/96/558312896.db2.gz BGECWHKRFHPFDL-QFIPXVFZSA-N 1 0 422.525 3.924 50 30 HHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2cccc(OC)c2)[C@H]1c1cccs1 ZINC000019973943 558317017 /nfs/dbraw/zinc/31/70/17/558317017.db2.gz FMAGAGXPUZYWHI-LJQANCHMSA-N 1 0 414.527 3.677 50 30 HHEARO CCOc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCC[NH+](C)C)cc1 ZINC000020029189 558323659 /nfs/dbraw/zinc/32/36/59/558323659.db2.gz XQLVGYLORYBOTQ-NRFANRHFSA-N 1 0 408.498 3.615 50 30 HHEARO COc1ccccc1[C@@H]1C(C(=O)c2cc3ccccc3o2)=C(O)C(=O)N1CC[NH+](C)C ZINC000020135541 558337548 /nfs/dbraw/zinc/33/75/48/558337548.db2.gz YIYGLQRRSNSQOO-OAQYLSRUSA-N 1 0 420.465 3.581 50 30 HHEARO C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccc(F)cc2)cc1 ZINC000020189046 558344355 /nfs/dbraw/zinc/34/43/55/558344355.db2.gz FSIRCGYXCXUTQV-NRFANRHFSA-N 1 0 424.472 3.530 50 30 HHEARO CCc1cc(N(C)C2CC[NH+](C[C@H]3CCOC3)CC2)n2c3ccccc3nc2c1C#N ZINC000072301766 558752090 /nfs/dbraw/zinc/75/20/90/558752090.db2.gz DLWKJNROSNCABD-GOSISDBHSA-N 1 0 417.557 3.859 50 30 HHEARO C#CC1(OC[C@H](O)C[NH+]2CCN(c3cccc(C(F)(F)F)c3)CC2)CCCCC1 ZINC000023118515 559013420 /nfs/dbraw/zinc/01/34/20/559013420.db2.gz SDKXUWMRKYQIFU-HXUWFJFHSA-N 1 0 410.480 3.541 50 30 in-man HHEARO Cc1ccc(N2C(=O)C[n+]3ccccc3[C@H]2C(=O)Nc2c(C)cccc2C)c(C)c1 ZINC000004961963 559218012 /nfs/dbraw/zinc/21/80/12/559218012.db2.gz IBUSKXPJSVVFAE-DEOSSOPVSA-O 1 0 400.502 3.934 50 30 HHEARO Cc1cccc(C)c1NC(=O)[C@]1(C)c2cccc[n+]2CC(=O)N1Cc1cccs1 ZINC000005006323 559227337 /nfs/dbraw/zinc/22/73/37/559227337.db2.gz FKWIMCQXBMGOHI-QHCPKHFHSA-O 1 0 406.531 3.549 50 30 HHEARO Cc1ccc(C)c(N2C(=O)C[n+]3ccccc3[C@H]2C(=O)Nc2c(C)cccc2C)c1 ZINC000005006376 559227360 /nfs/dbraw/zinc/22/73/60/559227360.db2.gz GBWDABYMPOGTHB-DEOSSOPVSA-O 1 0 400.502 3.934 50 30 HHEARO Cc1cccc(C)c1NC(=O)[C@@H]1c2cccc[n+]2CC(=O)N1c1c(C)cccc1C ZINC000005006365 559227363 /nfs/dbraw/zinc/22/73/63/559227363.db2.gz YMMSYNCYPVTZEE-DEOSSOPVSA-O 1 0 400.502 3.934 50 30 HHEARO CCOc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCC[NH+](C)C)cc1 ZINC000005565253 560616018 /nfs/dbraw/zinc/61/60/18/560616018.db2.gz KWJLPMPHUTVPLL-MOBKVPTQSA-N 1 0 422.525 3.767 50 30 HHEARO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2cccs2)cc1 ZINC000102927930 560834550 /nfs/dbraw/zinc/83/45/50/560834550.db2.gz PFIKHSBRKBCWOT-WOOAAIBNSA-N 1 0 414.527 3.520 50 30 HHEARO COc1ccc([C@@H]2C/C(=N/O)[C@@H](C)[C@@H](c3ccc(OC)c(OC)c3)[NH2+]2)cc1OC ZINC000103540679 560843092 /nfs/dbraw/zinc/84/30/92/560843092.db2.gz AWCKUYBPQYAMFK-CCIUMIMASA-N 1 0 400.475 3.963 50 30 HHEARO CCCOc1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CC[NH+](C)C)cc1 ZINC000006783469 568459372 /nfs/dbraw/zinc/45/93/72/568459372.db2.gz CKNIZYBWLZGEJN-WOOAAIBNSA-N 1 0 414.527 3.520 50 30 HHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2cccc(OC)c2)[C@H]1c1ccco1 ZINC000020134238 568589862 /nfs/dbraw/zinc/58/98/62/568589862.db2.gz SXGRIDCWMODLTD-HXUWFJFHSA-N 1 0 412.486 3.598 50 30 HHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2sc(C)nc2C)[C@H]1c1ccco1 ZINC000020219268 568594935 /nfs/dbraw/zinc/59/49/35/568594935.db2.gz YHUWRPZKDXAGFD-QGZVFWFLSA-N 1 0 417.531 3.663 50 30 HHEARO CC(C)Oc1ccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCC[NH+](C)C)cc1 ZINC000020264941 568596350 /nfs/dbraw/zinc/59/63/50/568596350.db2.gz SJHFEGIBWGXHIO-HXUWFJFHSA-N 1 0 412.486 3.597 50 30 HHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccc(F)cc1 ZINC000005799425 568735034 /nfs/dbraw/zinc/73/50/34/568735034.db2.gz GMPAKWIVVNYLFO-MRJHHRETSA-N 1 0 410.489 3.979 50 30 HHEARO C=CCOC(=O)[C@@H](CCCC[NH3+])NC(=O)OCC1c2ccccc2-c2ccccc21 ZINC000095495846 568936146 /nfs/dbraw/zinc/93/61/46/568936146.db2.gz KHXOBMIHCYCHQB-JOCHJYFZSA-N 1 0 408.498 3.752 50 30 HHEARO C[C@@H]([C@@H](O)c1ccccc1)[N@H+](C)C[C@H]1C(=O)O[C@@H]2C[C@@]3(C)CCC[C@]4(CO4)[C@@H]3C[C@@H]21 ZINC000004082235 568939175 /nfs/dbraw/zinc/93/91/75/568939175.db2.gz KFMMSMOZISSCAW-OAUKRIGWSA-N 1 0 413.558 3.567 50 30 biogenic HHEARO COc1ccc(Br)cc1C[N@H+](C)CCC(=O)Nc1ccccc1C#N ZINC000012776177 568954401 /nfs/dbraw/zinc/95/44/01/568954401.db2.gz DGURRNIODGCGKB-UHFFFAOYSA-N 1 0 402.292 3.790 50 30 HHEARO Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2cccc(Cl)c2)s1 ZINC000004312092 568961041 /nfs/dbraw/zinc/96/10/41/568961041.db2.gz PQIZRXSPQDCHLI-INIZCTEOSA-N 1 0 419.934 3.553 50 30 HHEARO CCOC(=O)[C@@]1(Cc2ccccc2)CCC[N@H+](Cc2ccc(C#CCCO)cc2)C1 ZINC000011710712 568992114 /nfs/dbraw/zinc/99/21/14/568992114.db2.gz ZJBJVFHBQXWQQW-AREMUKBSSA-N 1 0 405.538 3.809 50 30 HHEARO C=CCn1nc(C(=O)N2CCCCCC2)c2c1CC[C@@H]([NH2+]CCc1ccccc1F)C2 ZINC000014743272 569003663 /nfs/dbraw/zinc/00/36/63/569003663.db2.gz BZCWEQNHKLKBDV-HXUWFJFHSA-N 1 0 424.564 3.914 50 30 HHEARO C/C(=[NH+]\c1ccc(C(C)C)cc1)N(C)CCNS(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC000006782231 569120485 /nfs/dbraw/zinc/12/04/85/569120485.db2.gz WIOKZTPYGCYNRS-CJLVFECKSA-N 1 0 418.519 3.678 50 30 HHEARO CCCOc1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CC[NH+](C)C)cc1 ZINC000006783463 569120765 /nfs/dbraw/zinc/12/07/65/569120765.db2.gz CKNIZYBWLZGEJN-LFVOPCPISA-N 1 0 414.527 3.520 50 30 HHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@H]1c1ccncc1 ZINC000006785134 569121476 /nfs/dbraw/zinc/12/14/76/569121476.db2.gz NGVZFDUTFPMPSA-JBCNATCCSA-N 1 0 419.481 3.591 50 30 HHEARO CCc1n[n+]([C@@H](Oc2ccc(Cl)cc2Cl)C(=O)C(C)(C)C)c(CC)n1N ZINC000002204423 569296161 /nfs/dbraw/zinc/29/61/61/569296161.db2.gz QSAVHNSRXWHDGB-KRWDZBQOSA-N 1 0 400.330 3.509 50 30 HHEARO Cc1c(C[NH+]2CCC3(CN(C[C@@H](C)c4ccccc4)C(=O)O3)CC2)cc(C#N)n1C ZINC000072421035 569384262 /nfs/dbraw/zinc/38/42/62/569384262.db2.gz IQRKSJJQFMZOOR-GOSISDBHSA-N 1 0 406.530 3.796 50 30 HHEARO Cc1cccc(N2CC[NH+](C[C@@H]3C(=O)O[C@@H]4C[C@@]5(C)CCC[C@]6(CO6)[C@H]5C[C@H]34)CC2)c1 ZINC000082051446 569403226 /nfs/dbraw/zinc/40/32/26/569403226.db2.gz WXTWEPYEQCZEHU-YPROMPOGSA-N 1 0 424.585 3.644 50 30 biogenic HHEARO C[C@@H]([C@@H](O)c1ccccc1)[N@H+](C)C[C@@H]1C(=O)O[C@@H]2C[C@@]3(C)CCC[C@]4(CO4)[C@@H]3C[C@H]12 ZINC000012872003 569404306 /nfs/dbraw/zinc/40/43/06/569404306.db2.gz KFMMSMOZISSCAW-OGFAULCSSA-N 1 0 413.558 3.567 50 30 biogenic HHEARO C=CCC[C@H](O)C[NH+]1CCN(c2nc(C)nc(CC)c2Cc2ccc(C)cc2)CC1 ZINC000036340641 518728364 /nfs/dbraw/zinc/72/83/64/518728364.db2.gz ORHHVPOAYQJHQJ-QFIPXVFZSA-N 1 0 408.590 3.696 50 30 HHEARO C=CCN1c2ccccc2S/C(=C/C(=O)N[C@H](C)CCC[NH+](CC)CC)C1=O ZINC000037291548 518877886 /nfs/dbraw/zinc/87/78/86/518877886.db2.gz ROJOWKNMBPZKHH-PBEQFFAXSA-N 1 0 401.576 3.822 50 30 HHEARO C=CCOC[C@@H](O)C[N@H+](Cc1cccc(F)c1)C[C@@H]1CC(c2ccccc2C)=NO1 ZINC000036145934 518989091 /nfs/dbraw/zinc/98/90/91/518989091.db2.gz QDOJHBXEYVTYIG-VXKWHMMOSA-N 1 0 412.505 3.693 50 30 HHEARO C=CCn1c(CC[NH+]2CCCCC2)nnc1SCC(=O)Nc1c(C)cccc1C ZINC000032776986 519176674 /nfs/dbraw/zinc/17/66/74/519176674.db2.gz UTJWKCHBXGJZBG-UHFFFAOYSA-N 1 0 413.591 3.840 50 30 HHEARO CC(C)Oc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CC[NH+](C)C)cc1 ZINC000020228064 519781658 /nfs/dbraw/zinc/78/16/58/519781658.db2.gz ZPZGPMGYFYOFNL-OAQYLSRUSA-N 1 0 408.498 3.614 50 30 HHEARO COc1cc(/C=N/N2CC[NH+](Cc3cccc4ccccc43)CC2)cc(OC)c1O ZINC000019791051 521988366 /nfs/dbraw/zinc/98/83/66/521988366.db2.gz YXBASIHXTDDQPN-PCLIKHOPSA-N 1 0 405.498 3.714 50 30 HHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccncc2)[C@@H]1c1ccc(Cl)cc1 ZINC000019882163 558301197 /nfs/dbraw/zinc/30/11/97/558301197.db2.gz NYEFYIIQNYNEMR-IBGZPJMESA-N 1 0 413.905 3.655 50 30 HHEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccc(C)cc2)cc1 ZINC000019885697 558302113 /nfs/dbraw/zinc/30/21/13/558302113.db2.gz IFBLBWLNTGKLMB-NRFANRHFSA-N 1 0 408.498 3.534 50 30 HHEARO CCOc1cccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCC[NH+](C)C)c1 ZINC000019999604 558317849 /nfs/dbraw/zinc/31/78/49/558317849.db2.gz YBNUCSISLMRXEE-LJQANCHMSA-N 1 0 414.527 3.677 50 30 HHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1cccnc1 ZINC000020135420 558337459 /nfs/dbraw/zinc/33/74/59/558337459.db2.gz QWXBHSZIKLACCW-IBGZPJMESA-N 1 0 413.905 3.655 50 30 HHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1ccco1 ZINC000020190082 558344243 /nfs/dbraw/zinc/34/42/43/558344243.db2.gz JWDZDEUEIOLIQJ-GOSISDBHSA-N 1 0 402.878 3.853 50 30 HHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@H]1c1ccccn1 ZINC000020228464 558349604 /nfs/dbraw/zinc/34/96/04/558349604.db2.gz RIEDVOSFRIBDMY-HXUWFJFHSA-N 1 0 411.477 3.531 50 30 HHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@H]1c1ccco1 ZINC000020293828 558354218 /nfs/dbraw/zinc/35/42/18/558354218.db2.gz ADBIUYKQOWQIGA-QVKFZJNVSA-N 1 0 424.497 3.523 50 30 HHEARO Cc1cccc(C)c1NC(=O)[C@H]1c2cccc[n+]2CC(=O)N1c1c(C)cccc1C ZINC000005006366 559227341 /nfs/dbraw/zinc/22/73/41/559227341.db2.gz YMMSYNCYPVTZEE-XMMPIXPASA-O 1 0 400.502 3.934 50 30 HHEARO Cc1ccc(C)c(N2C(=O)C[n+]3ccccc3[C@@H]2C(=O)Nc2c(C)cccc2C)c1 ZINC000005006377 559227403 /nfs/dbraw/zinc/22/74/03/559227403.db2.gz GBWDABYMPOGTHB-XMMPIXPASA-O 1 0 400.502 3.934 50 30 HHEARO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccc(C)cc2)cc1 ZINC000102930918 560835433 /nfs/dbraw/zinc/83/54/33/560835433.db2.gz WHLWNRZGYAFWRF-MOBKVPTQSA-N 1 0 422.525 3.767 50 30 HHEARO C[NH+](C)CCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@H]1c1ccccc1F ZINC000020132023 568589681 /nfs/dbraw/zinc/58/96/81/568589681.db2.gz DHLPSVLCOUWKSZ-HXUWFJFHSA-N 1 0 408.429 3.712 50 30 HHEARO Cc1ccc([C@@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CC[NH+](C)C)cc1 ZINC000020133062 568589925 /nfs/dbraw/zinc/58/99/25/568589925.db2.gz FEFJQYKHKNUXER-OAQYLSRUSA-N 1 0 404.466 3.881 50 30 HHEARO C=CCOc1cccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CC[NH+](CC)CC)c1 ZINC000020264976 568596458 /nfs/dbraw/zinc/59/64/58/568596458.db2.gz JAVREWLSDRMKRB-OAQYLSRUSA-N 1 0 424.497 3.765 50 30 HHEARO N#Cc1nc([C@H]2C[C@H]2c2ccccc2)oc1N1CCC[N@H+](CCc2ccncc2)CC1 ZINC000096346265 568737661 /nfs/dbraw/zinc/73/76/61/568737661.db2.gz SRJMCJQPJNXTFK-VXKWHMMOSA-N 1 0 413.525 3.967 50 30 HHEARO C=CCN1C(=O)N[C@H](c2cccc(F)c2)C(C(=O)OCC)=C1C[N@@H+]1CCCC[C@H]1C ZINC000230025837 568802411 /nfs/dbraw/zinc/80/24/11/568802411.db2.gz PADIHIXFFWQPTL-IIBYNOLFSA-N 1 0 415.509 3.770 50 30 HHEARO NC1=C(c2nc(-c3ccccc3)cs2)C(=O)CN1C[C@@H]1CCC[N@@H+]2CCCC[C@H]12 ZINC000218127992 568926321 /nfs/dbraw/zinc/92/63/21/568926321.db2.gz LQEWMOSYKJXTSO-PKOBYXMFSA-N 1 0 408.571 3.587 50 30 biogenic HHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@@H]1c1ccccc1 ZINC000004311298 568960895 /nfs/dbraw/zinc/96/08/95/568960895.db2.gz OWDCYRWBYSFAGL-MOBKVPTQSA-N 1 0 422.525 3.767 50 30 HHEARO CC#CCN1C(=O)N[C@@](CCc2ccccc2)(C2CC[NH+](C/C=C/C(C)C)CC2)C1=O ZINC000011964812 568992699 /nfs/dbraw/zinc/99/26/99/568992699.db2.gz FVDBHPOKDQQUHN-OGJPMFGRSA-N 1 0 421.585 3.857 50 30 HHEARO C=C(C)CC[C@@H](C)[NH+]1CCC(Oc2cc(OC)ccc2C(=O)NCCOC)CC1 ZINC000012576872 568995182 /nfs/dbraw/zinc/99/51/82/568995182.db2.gz XDJBBGSJSRFRIR-GOSISDBHSA-N 1 0 404.551 3.659 50 30 HHEARO C=CCOc1cccc([C@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCC[NH+](C)C)c1 ZINC000006813262 569136825 /nfs/dbraw/zinc/13/68/25/569136825.db2.gz BHVUUHASJQFJBT-NRFANRHFSA-N 1 0 424.497 3.683 50 30 HHEARO CC[NH+]1CCN([C@@H](C)CNc2oc(Cc3cccc4ccccc43)nc2C#N)CC1 ZINC000526052262 569239795 /nfs/dbraw/zinc/23/97/95/569239795.db2.gz MAIRASUOZNDXJQ-SFHVURJKSA-N 1 0 403.530 3.728 50 30 HHEARO Cc1cc(N2CC[NH+](CCOc3ccccc3)CC2)n2c3ccccc3nc2c1C#N ZINC000019807826 569430312 /nfs/dbraw/zinc/43/03/12/569430312.db2.gz CBVWASWKZIEWOF-UHFFFAOYSA-N 1 0 411.509 3.869 50 30 HHEARO C=C(C)CN1C(=O)N[C@@](CC)(C2CC[NH+](Cc3ccc4ncccc4c3)CC2)C1=O ZINC000011791064 962190772 /nfs/dbraw/zinc/19/07/72/962190772.db2.gz JPGPTVKFOFKKBX-DEOSSOPVSA-N 1 0 406.530 3.724 50 30 HHEARO C=C(C)CN(CC)C(=O)c1sc2ncnc(NCC[NH+]3CCCCC3)c2c1C ZINC000014992187 962619235 /nfs/dbraw/zinc/61/92/35/962619235.db2.gz PXABPDFLCIFNGO-UHFFFAOYSA-N 1 0 401.580 3.936 50 30 HHEARO C=CCN1c2ccccc2S/C(=C/C(=O)N[C@@H](C)CCC[NH+](CC)CC)C1=O ZINC000037291549 518877920 /nfs/dbraw/zinc/87/79/20/518877920.db2.gz ROJOWKNMBPZKHH-BJMRFWQKSA-N 1 0 401.576 3.822 50 30 HHEARO C=CCOC[C@H](O)C[N@H+](Cc1c(-c2ccccc2)noc1N1CCCCC1)C1CC1 ZINC000036249840 518994750 /nfs/dbraw/zinc/99/47/50/518994750.db2.gz XAGKWYUFVBSSSI-OAQYLSRUSA-N 1 0 411.546 3.860 50 30 HHEARO C=CCc1cc(CNC(=O)N(CC[NH+](C)C)Cc2ccccc2)cc(OC)c1OC ZINC000051778157 519132911 /nfs/dbraw/zinc/13/29/11/519132911.db2.gz JRIYPJOLTFTHRH-UHFFFAOYSA-N 1 0 411.546 3.706 50 30 HHEARO C=CCn1c(CC[NH+]2CCCCC2)nnc1SCC(=O)Nc1cccc(Cl)c1 ZINC000032776966 519177905 /nfs/dbraw/zinc/17/79/05/519177905.db2.gz AWONKXWWANHHPK-UHFFFAOYSA-N 1 0 419.982 3.877 50 30 HHEARO CCC[NH+]1CCN(CC(=O)Nc2sc3c(c2C#N)CC[C@@H](C(C)(C)C)C3)CC1 ZINC000020568802 519857335 /nfs/dbraw/zinc/85/73/35/519857335.db2.gz KQIHDXNQFFHYTF-MRXNPFEDSA-N 1 0 402.608 3.737 50 30 HHEARO CCCCCCCOC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CC[NH+](CC)CC1 ZINC000038141546 520062497 /nfs/dbraw/zinc/06/24/97/520062497.db2.gz HQTLCVCYBDIKNX-LJQANCHMSA-N 1 0 423.561 3.892 50 30 HHEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH3+])[C@H]2c2ccc(C(C)(C)C)cc2)cc1 ZINC000025180674 523552970 /nfs/dbraw/zinc/55/29/70/523552970.db2.gz GKAIBWWUCSHVCM-NRFANRHFSA-N 1 0 422.525 3.920 50 30 HHEARO O=C(c1ccc2c(c1)OCCO2)C(C(=S)Nc1ccc(F)cc1)[n+]1ccccc1 ZINC000016035627 527590090 /nfs/dbraw/zinc/59/00/90/527590090.db2.gz DNNFCXINHZRNKA-UHFFFAOYSA-O 1 0 409.462 3.935 50 30 HHEARO [NH2+]=C(Cc1ccc(-c2csnn2)cc1)NOC(=O)c1ccc(C(F)(F)F)cc1 ZINC000004389549 557550607 /nfs/dbraw/zinc/55/06/07/557550607.db2.gz JQPSOJFPZJSWIS-UHFFFAOYSA-N 1 0 406.389 3.896 50 30 HHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@@H]1c1ccccc1 ZINC000019792931 558283686 /nfs/dbraw/zinc/28/36/86/558283686.db2.gz YNQWCHGCJMHYMU-NRFANRHFSA-N 1 0 408.498 3.615 50 30 HHEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccc(C)cc2)c(C)c1 ZINC000019929317 558309356 /nfs/dbraw/zinc/30/93/56/558309356.db2.gz TVGACMRCIPLOEY-JOCHJYFZSA-N 1 0 422.525 3.842 50 30 HHEARO CCOc1cccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2cccs2)c1 ZINC000019973844 558316764 /nfs/dbraw/zinc/31/67/64/558316764.db2.gz AQJPOHAECLADLA-LJQANCHMSA-N 1 0 414.527 3.677 50 30 HHEARO C[NH+](C)CCCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@@H]1c1ccccc1 ZINC000020133495 558337456 /nfs/dbraw/zinc/33/74/56/558337456.db2.gz KCBFBWRFVMJJLT-NRFANRHFSA-N 1 0 404.466 3.963 50 30 HHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@@H]1c1ccco1 ZINC000013127719 558519400 /nfs/dbraw/zinc/51/94/00/558519400.db2.gz HKDCAIHTARQGDD-FQEVSTJZSA-N 1 0 412.486 3.598 50 30 HHEARO O=C(C[n+]1ccc(C(=O)NCc2ccccc2)cc1)c1cccc(Br)c1 ZINC000004673136 558884900 /nfs/dbraw/zinc/88/49/00/558884900.db2.gz CDBICMZQBYZOFP-UHFFFAOYSA-O 1 0 410.291 3.550 50 30 HHEARO CC[NH+](CC)CCOC(=O)c1ccc(Nc2cc(C#N)c(C#N)cc2[N+](=O)[O-])cc1 ZINC000004708103 558913929 /nfs/dbraw/zinc/91/39/29/558913929.db2.gz KRTZIBQWTPQWOQ-UHFFFAOYSA-N 1 0 407.430 3.580 50 30 HHEARO CC[N@H+](CCC(=O)Nc1sccc1C#N)CC(=O)Nc1cc(Cl)ccc1C ZINC000023218077 559061645 /nfs/dbraw/zinc/06/16/45/559061645.db2.gz PBVGICCQWFJHHP-UHFFFAOYSA-N 1 0 404.923 3.871 50 30 HHEARO CCOC(=O)c1c(C)oc2c1C(=CNCCCn1ccnc1)C(=O)c1ccccc1-2 ZINC000100752568 559262577 /nfs/dbraw/zinc/26/25/77/559262577.db2.gz CKTYYOUZIAVFOS-AQTBWJFISA-N 1 0 405.454 3.845 50 30 HHEARO C[NH+](C)CCSc1nnc2c3c(c(C#N)c(Nc4ccccc4)n12)CC(C)(C)OC3 ZINC000005304960 560563149 /nfs/dbraw/zinc/56/31/49/560563149.db2.gz SQGNXGXWHBXQFX-UHFFFAOYSA-N 1 0 422.558 3.850 50 30 HHEARO Cc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCC[NH+](C)C)o1 ZINC000005595838 560628522 /nfs/dbraw/zinc/62/85/22/560628522.db2.gz MHHVZWBXKHQIEI-GHNGSUTGSA-N 1 0 402.878 3.615 50 30 HHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@H]1c1ccccc1OC ZINC000102877166 560833384 /nfs/dbraw/zinc/83/33/84/560833384.db2.gz HPEUESJMOIDJHL-LFVOPCPISA-N 1 0 414.527 3.520 50 30 HHEARO CCCOc1cccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CC[NH+](C)C)c1 ZINC000020229700 568595162 /nfs/dbraw/zinc/59/51/62/568595162.db2.gz XCISXGYXSRVHGN-QFIPXVFZSA-N 1 0 422.525 3.924 50 30 HHEARO Cc1ccc([C@@H]2C(C(=O)c3cc(C)c(C)cc3O)=C(O)C(=O)N2CCC[NH+](C)C)cc1 ZINC000020310040 568598449 /nfs/dbraw/zinc/59/84/49/568598449.db2.gz VAJVNTPKNPWYCY-JOCHJYFZSA-N 1 0 422.525 3.847 50 30 HHEARO C[C@H]1C[NH+](CCOc2ccc(CCNC(=O)c3cccc(CC#N)c3)cc2)C[C@@H]1C ZINC000095460662 568620212 /nfs/dbraw/zinc/62/02/12/568620212.db2.gz MNLFKEKYVCMUAQ-PMACEKPBSA-N 1 0 405.542 3.692 50 30 HHEARO N#CCCn1ncc(C(=O)N2CC[NH+](CC3CCCCC3)CC2)c1-c1ccccc1 ZINC000225439554 568638041 /nfs/dbraw/zinc/63/80/41/568638041.db2.gz SBNZSKBRARNWJN-UHFFFAOYSA-N 1 0 405.546 3.802 50 30 HHEARO CC(C)(C)NC1=[NH+]c2ncccc2N[C@@]12CCN(C(=O)NCc1cccc(F)c1)C2 ZINC000096310079 568674248 /nfs/dbraw/zinc/67/42/48/568674248.db2.gz SVRCTSXFVSKCSI-JOCHJYFZSA-N 1 0 410.497 3.609 50 30 biogenic HHEARO O=C(Cc1ccsc1)N1CCC2(CC1)Nc1cccnc1[NH+]=C2NC1CCCC1 ZINC000096309714 568724156 /nfs/dbraw/zinc/72/41/56/568724156.db2.gz BCPDRSLWXUWSAM-UHFFFAOYSA-N 1 0 409.559 3.926 50 30 biogenic HHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccc(F)cc1 ZINC000005799403 568734696 /nfs/dbraw/zinc/73/46/96/568734696.db2.gz GMPAKWIVVNYLFO-JBCNATCCSA-N 1 0 410.489 3.979 50 30 HHEARO N#Cc1ccc(CN2CCC[N@@H+](C[C@H](O)COc3cccc4ccccc43)CC2)cc1 ZINC000025303792 568763396 /nfs/dbraw/zinc/76/33/96/568763396.db2.gz SADNTSMIJDIVHI-DEOSSOPVSA-N 1 0 415.537 3.659 50 30 HHEARO C=C(Cl)Cn1c2cc(C)ccc2cc(C[NH2+]C[C@@H]2COc3ccccc3O2)c1=O ZINC000012331936 568994423 /nfs/dbraw/zinc/99/44/23/568994423.db2.gz VIVPQTBYQYRWGF-LJQANCHMSA-N 1 0 410.901 3.992 50 30 HHEARO C=CCn1nc(C(=O)N2CCCCCC2)c2c1CC[C@H]([NH2+]Cc1cccc(F)c1)C2 ZINC000014536059 569003017 /nfs/dbraw/zinc/00/30/17/569003017.db2.gz KGDWFMPPXASNAS-FQEVSTJZSA-N 1 0 410.537 3.872 50 30 HHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@H]1c1ccccn1 ZINC000006243546 569034565 /nfs/dbraw/zinc/03/45/65/569034565.db2.gz LGOQFWSFLDKFRJ-JBCNATCCSA-N 1 0 419.481 3.591 50 30 HHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@@H]1c1cccc(OC)c1 ZINC000006785316 569121746 /nfs/dbraw/zinc/12/17/46/569121746.db2.gz UVZRRHKSXNXQEN-WOOAAIBNSA-N 1 0 414.527 3.520 50 30 HHEARO N#Cc1ccccc1NC(=O)CCCC(=O)NCc1ccc(C[NH+]2CCCCC2)cc1 ZINC000089809532 569266270 /nfs/dbraw/zinc/26/62/70/569266270.db2.gz WHTSXLSXUZHDIO-UHFFFAOYSA-N 1 0 418.541 3.969 50 30 HHEARO CC[N+](=O)Cc1ccc(O[C@H](C(=O)c2ccc(Cl)cc2Cl)n2cncn2)cc1 ZINC000002358777 569385559 /nfs/dbraw/zinc/38/55/59/569385559.db2.gz OEBAKDKHAXEFQF-QUPALOHBSA-N 1 0 419.268 3.995 50 30 HHEARO C[C@@H](C(=O)Nc1cccc(C#N)c1)[N@H+](C)CCCc1cc(-c2ccc(F)cc2)n(C)n1 ZINC000040155672 571202726 /nfs/dbraw/zinc/20/27/26/571202726.db2.gz TXSPSZDOBZUMOF-KRWDZBQOSA-N 1 0 419.504 3.989 50 30 HHEARO C=CCn1nc(C(=O)N(C)C)c2c1CC[C@@H]([N@H+](C)Cc1cccc3ccccc31)C2 ZINC000014754280 962569534 /nfs/dbraw/zinc/56/95/34/962569534.db2.gz NXHIKQOXDSTLKF-HXUWFJFHSA-N 1 0 402.542 3.913 50 30 HHEARO C=CC[N@@H+](C[C@H](O)COc1ccccc1)C[C@H]1CC(c2ccc(Cl)cc2)=NO1 ZINC000036146667 518776676 /nfs/dbraw/zinc/77/66/76/518776676.db2.gz GWYHXZKNWSHKOV-PZJWPPBQSA-N 1 0 400.906 3.761 50 30 HHEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccc(C)cc2)cc1 ZINC000019885695 558302102 /nfs/dbraw/zinc/30/21/02/558302102.db2.gz IFBLBWLNTGKLMB-OAQYLSRUSA-N 1 0 408.498 3.534 50 30 HHEARO C[NH+](C)CCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1ccc(F)cc1 ZINC000020131198 558337337 /nfs/dbraw/zinc/33/73/37/558337337.db2.gz JABKYZXXEULFGV-GOSISDBHSA-N 1 0 402.853 3.619 50 30 HHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2sc(C)nc2C)[C@H]1c1ccccc1 ZINC000020149676 558340303 /nfs/dbraw/zinc/34/03/03/558340303.db2.gz IFWKUKCMWMXCTI-GOSISDBHSA-N 1 0 413.543 3.680 50 30 HHEARO CC(C)c1ccccc1OC[C@@H](O)C[N@@H+]1CCCN(Cc2ccc(C#N)cc2)CC1 ZINC000022931250 558359399 /nfs/dbraw/zinc/35/93/99/558359399.db2.gz IZRJKPZQSXFSKK-QHCPKHFHSA-N 1 0 407.558 3.629 50 30 HHEARO COc1ccc([C@H](/[NH+]=C/N(C)C)c2nccc3cc(OC)c(OC)cc32)cc1OC ZINC000012413884 558401647 /nfs/dbraw/zinc/40/16/47/558401647.db2.gz GUAYTNUHICKPRM-PWYGXMRTSA-N 1 0 409.486 3.949 50 30 HHEARO CCCCCCOc1ccc(N2C(=O)C[C@@H](SC(NCC)=[NH+]CC)C2=O)cc1 ZINC000013144056 558522411 /nfs/dbraw/zinc/52/24/11/558522411.db2.gz SINCGSIIDIPGQV-GOSISDBHSA-N 1 0 405.564 3.996 50 30 HHEARO Cc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccc(OC(C)C)cc2)cc1 ZINC000017147173 558824126 /nfs/dbraw/zinc/82/41/26/558824126.db2.gz BNIHDTPBNJWJGC-JOCHJYFZSA-N 1 0 422.525 3.922 50 30 HHEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2cccs2)cc1C ZINC000017180098 558825127 /nfs/dbraw/zinc/82/51/27/558825127.db2.gz QULFXCSCDKOHJN-LJQANCHMSA-N 1 0 414.527 3.595 50 30 HHEARO C=CCn1c2cc3c(cc2cc(C[NH2+]C[C@@H]2COc4ccccc4O2)c1=O)CCC3 ZINC000299774351 558841621 /nfs/dbraw/zinc/84/16/21/558841621.db2.gz CFYWUOVTSUGLCC-OAQYLSRUSA-N 1 0 402.494 3.606 50 30 HHEARO Cc1ccc(N2C(=O)C[n+]3ccccc3[C@H]2C(=O)Nc2ccc(Cl)cc2)cc1C ZINC000004961955 559217989 /nfs/dbraw/zinc/21/79/89/559217989.db2.gz HXDFAGUUVIJDIJ-QFIPXVFZSA-O 1 0 406.893 3.971 50 30 HHEARO COc1ccc(-c2c(C#N)c(N)nc3c2C[N@H+](Cc2ccccc2)CC3)cc1OC ZINC000018222899 560785072 /nfs/dbraw/zinc/78/50/72/560785072.db2.gz CFVALQMSYCKGOO-UHFFFAOYSA-N 1 0 400.482 3.778 50 30 HHEARO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccccc2)cc1 ZINC000102499395 560812491 /nfs/dbraw/zinc/81/24/91/560812491.db2.gz XCAGSIYBIPABFK-MOBKVPTQSA-N 1 0 422.525 3.849 50 30 HHEARO C[NH+](C)CCCN1C(=O)C(O)=C(C(=O)c2c[nH]c3ccccc23)[C@@H]1c1cccs1 ZINC000102754494 560825886 /nfs/dbraw/zinc/82/58/86/560825886.db2.gz AKJHXDCXZHCUFZ-WOOAAIBNSA-N 1 0 409.511 3.603 50 30 HHEARO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2cccs2)cc1 ZINC000102927932 560834573 /nfs/dbraw/zinc/83/45/73/560834573.db2.gz PFIKHSBRKBCWOT-LFVOPCPISA-N 1 0 414.527 3.520 50 30 HHEARO C=CCOC1CC[NH+](C[C@@H](NS(=O)(=O)c2ccc(C)cc2)c2ccccc2)CC1 ZINC000095452705 568615266 /nfs/dbraw/zinc/61/52/66/568615266.db2.gz SQVGWHXRDIJRAB-HSZRJFAPSA-N 1 0 414.571 3.682 50 30 HHEARO CC(C)(C)NC1=[NH+]c2ncccc2N[C@]12CCN(C(=O)NCc1cccc(F)c1)C2 ZINC000096310080 568674230 /nfs/dbraw/zinc/67/42/30/568674230.db2.gz SVRCTSXFVSKCSI-QFIPXVFZSA-N 1 0 410.497 3.609 50 30 biogenic HHEARO C=CCNc1c2ccccc2nnc1C(=O)N1CC[C@H](C)[N@@H+](Cc2ccccc2)CC1 ZINC000096012435 568684833 /nfs/dbraw/zinc/68/48/33/568684833.db2.gz YWWYPEMAZDRNJR-IBGZPJMESA-N 1 0 415.541 3.964 50 30 HHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@@H]1c1ccc(C)cc1 ZINC000005799476 568734993 /nfs/dbraw/zinc/73/49/93/568734993.db2.gz HXNYJLJXKIDTAB-MOBKVPTQSA-N 1 0 422.525 3.767 50 30 HHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@H]1c1ccccc1F ZINC000004312438 568961073 /nfs/dbraw/zinc/96/10/73/568961073.db2.gz ACKGTYQNXZCGIK-SELCWUDQSA-N 1 0 402.491 3.651 50 30 HHEARO C[NH+](C)CCCN1C(=O)C(O)=C(C(=O)c2ccncc2)[C@@H]1c1ccc(C(C)(C)C)cc1 ZINC000006620466 569074858 /nfs/dbraw/zinc/07/48/58/569074858.db2.gz PCRJGUIXOBZLAD-MRJHHRETSA-N 1 0 421.541 3.753 50 30 HHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@H]1c1cccc(OC)c1 ZINC000006785187 569121509 /nfs/dbraw/zinc/12/15/09/569121509.db2.gz UVZRRHKSXNXQEN-LFVOPCPISA-N 1 0 414.527 3.520 50 30 HHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(C)o2)[C@H]1c1ccc(C)o1 ZINC000006785055 569121532 /nfs/dbraw/zinc/12/15/32/569121532.db2.gz TUIMPPBRTUOMTQ-LFVOPCPISA-N 1 0 400.475 3.643 50 30 HHEARO COC(=O)c1c(F)cc(C#N)cc1NCc1ccc(C[NH+]2C[C@H](C)O[C@@H](C)C2)cc1 ZINC000079057982 569426047 /nfs/dbraw/zinc/42/60/47/569426047.db2.gz VKBOMHAOOBYDFY-HOTGVXAUSA-N 1 0 411.477 3.705 50 30 HHEARO C[C@H](C(=O)Nc1cccc(C#N)c1)[N@H+](C)CCCc1cc(-c2ccc(F)cc2)n(C)n1 ZINC000040155673 571202597 /nfs/dbraw/zinc/20/25/97/571202597.db2.gz TXSPSZDOBZUMOF-QGZVFWFLSA-N 1 0 419.504 3.989 50 30 HHEARO C[NH+](C)[C@H](CNC(=O)C(=O)Nc1cc(Cl)ccc1C#N)c1cccc2ccccc21 ZINC000010333651 571300607 /nfs/dbraw/zinc/30/06/07/571300607.db2.gz SVCWEGNXJHCTQR-OAQYLSRUSA-N 1 0 420.900 3.722 50 30 HHEARO C=CCn1nc(C(=O)N2CCCC2)c2c1CC[C@@H]([NH2+]Cc1ccc(Cl)s1)C2 ZINC000014744613 962566328 /nfs/dbraw/zinc/56/63/28/962566328.db2.gz JLKBWYLOVBRFLW-CQSZACIVSA-N 1 0 404.967 3.667 50 30 HHEARO C#Cc1ccc(C[NH+]2CCC(Oc3cc(OC)ccc3C(=O)N3CCCC3)CC2)cc1 ZINC000014969066 962614833 /nfs/dbraw/zinc/61/48/33/962614833.db2.gz SSWPWAOJDKBFQJ-UHFFFAOYSA-N 1 0 418.537 3.956 50 30 HHEARO C#Cc1ccc(C[N@H+]2CCC[C@H](CCC(=O)NCc3ccc(OC)cc3OC)C2)cc1 ZINC000011772041 518358462 /nfs/dbraw/zinc/35/84/62/518358462.db2.gz QYPKLFTYHQIYLA-OAQYLSRUSA-N 1 0 420.553 3.994 50 30 HHEARO C=CCC[C@H](O)C[NH+]1CCN(c2nc(C)nc(C)c2Cc2cc(C)ccc2C)CC1 ZINC000036340303 518727989 /nfs/dbraw/zinc/72/79/89/518727989.db2.gz KQGKFQZYABXRPK-QHCPKHFHSA-N 1 0 408.590 3.750 50 30 HHEARO C=CCN1C(=O)N[C@@H](c2ccccc2C)C(C(=O)OCC)=C1C[NH+]1CCC(C)CC1 ZINC000035991315 518840952 /nfs/dbraw/zinc/84/09/52/518840952.db2.gz SLPRUKZGCHZOLL-QFIPXVFZSA-N 1 0 411.546 3.796 50 30 HHEARO C=CCOC[C@H](O)C[N@H+](Cc1c(-c2ccccc2)noc1N1CCCC1)CC(C)C ZINC000036149189 518993257 /nfs/dbraw/zinc/99/32/57/518993257.db2.gz WGDCRAANSJOHNX-OAQYLSRUSA-N 1 0 413.562 3.963 50 30 HHEARO C=CCn1c(CC[NH+]2CCCCC2)nnc1SCC(=O)Nc1ccc(C)c(C)c1 ZINC000032776976 519176500 /nfs/dbraw/zinc/17/65/00/519176500.db2.gz LPCUUYSSRJPRRW-UHFFFAOYSA-N 1 0 413.591 3.840 50 30 HHEARO COC(=O)c1cccc(C#Cc2cccc(NC(=O)NC3CC[NH+](C4CC4)CC3)c2)c1 ZINC000048374655 522190445 /nfs/dbraw/zinc/19/04/45/522190445.db2.gz BFBDSPLFHDKWHT-UHFFFAOYSA-N 1 0 417.509 3.621 50 30 HHEARO C[NH+](C)CCCN1C(=O)C(O)=C(C(=O)c2ccco2)[C@@H]1c1ccc(Cl)c(Cl)c1 ZINC000008996251 524053881 /nfs/dbraw/zinc/05/38/81/524053881.db2.gz CYIKDXQNKRMINZ-HVESIFNPSA-N 1 0 423.296 3.960 50 30 HHEARO C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccccc2)c(C)c1 ZINC000019928911 558309115 /nfs/dbraw/zinc/30/91/15/558309115.db2.gz IOWSFRSRPRTWMM-QFIPXVFZSA-N 1 0 420.509 3.700 50 30 HHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@@H]1c1ccc(OC)cc1 ZINC000020171024 558343343 /nfs/dbraw/zinc/34/33/43/558343343.db2.gz HRANIVDVFLVVDB-IBGZPJMESA-N 1 0 414.527 3.677 50 30 HHEARO CCCOc1ccc([C@@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CC[NH+](C)C)cc1 ZINC000020264520 558352549 /nfs/dbraw/zinc/35/25/49/558352549.db2.gz DWWNAJLHAKLMEY-HXUWFJFHSA-N 1 0 412.486 3.517 50 30 HHEARO N#Cc1cccc(OCC[NH+]2CCC3(C[C@H]3c3nc(-c4cccnc4)no3)CC2)c1 ZINC000071890633 558808018 /nfs/dbraw/zinc/80/80/18/558808018.db2.gz OLRNEOVEDWKVFD-FQEVSTJZSA-N 1 0 401.470 3.652 50 30 HHEARO C[NH+](C)CCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1cccs1 ZINC000019582237 558937195 /nfs/dbraw/zinc/93/71/95/558937195.db2.gz NXPHRSLOUJZYAJ-QGZVFWFLSA-N 1 0 404.919 3.932 50 30 HHEARO Cc1ccccc1NC(=O)[C@@]1(C)c2cccc[n+]2CC(=O)N1c1ccc(Cl)cc1 ZINC000005006288 559227352 /nfs/dbraw/zinc/22/73/52/559227352.db2.gz ZKPCJHYDPBMWIB-HSZRJFAPSA-O 1 0 406.893 3.837 50 30 HHEARO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](C[NH+]4CCN(c5ccc(C#N)cc5)CC4)[C@H]3C[C@@H]12 ZINC000061999333 560565275 /nfs/dbraw/zinc/56/52/75/560565275.db2.gz NMKXSEUZYRAJBJ-IUSCBXDMSA-N 1 0 419.569 3.994 50 30 biogenic HHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@H]1c1ccc(F)cc1 ZINC000005564207 560615666 /nfs/dbraw/zinc/61/56/66/560615666.db2.gz IWAMSGLPRFDPIA-YDJIHCHBSA-N 1 0 414.452 3.728 50 30 HHEARO C[NH+](C)CCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1ccc(F)cc1 ZINC000005576764 560624625 /nfs/dbraw/zinc/62/46/25/560624625.db2.gz PKFFKWUVHJRHLQ-LFVOPCPISA-N 1 0 416.880 3.853 50 30 HHEARO C[NH+](C)CCCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@H]1c1ccccc1F ZINC000102506493 560812849 /nfs/dbraw/zinc/81/28/49/560812849.db2.gz KIWMKWFXPQONNA-JBCNATCCSA-N 1 0 422.456 3.945 50 30 HHEARO CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccccc2)cc1 ZINC000102705318 560820521 /nfs/dbraw/zinc/82/05/21/560820521.db2.gz DGWFPNGYWHSETL-MOBKVPTQSA-N 1 0 422.525 3.847 50 30 HHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000020130000 568589646 /nfs/dbraw/zinc/58/96/46/568589646.db2.gz VYYWZCRPHZRSAB-FQEVSTJZSA-N 1 0 423.469 3.515 50 30 HHEARO C[NH+](C)CCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@H]1c1ccc(F)cc1 ZINC000020134146 568589963 /nfs/dbraw/zinc/58/99/63/568589963.db2.gz HISSELCRWVMJMN-HXUWFJFHSA-N 1 0 408.429 3.712 50 30 HHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2sc(C)nc2C)[C@@H]1c1ccco1 ZINC000020219266 568594847 /nfs/dbraw/zinc/59/48/47/568594847.db2.gz YHUWRPZKDXAGFD-KRWDZBQOSA-N 1 0 417.531 3.663 50 30 HHEARO C=CCOc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CC[NH+](C)C)cc1 ZINC000020233288 568595451 /nfs/dbraw/zinc/59/54/51/568595451.db2.gz PKSNSGMOUKYCHQ-NRFANRHFSA-N 1 0 424.472 3.530 50 30 HHEARO C#CCOc1ccc2ccccc2c1C[NH+]1CCN(Cc2ccc3c(c2)OCO3)CC1 ZINC000020405891 568604810 /nfs/dbraw/zinc/60/48/10/568604810.db2.gz ZAYDIMYRZOQUGN-UHFFFAOYSA-N 1 0 414.505 3.898 50 30 HHEARO Cc1ccccc1OCC(=O)N1CC[C@]2(C1)Nc1cccnc1[NH+]=C2NC1CCCC1 ZINC000096310029 568724227 /nfs/dbraw/zinc/72/42/27/568724227.db2.gz DAVRTBOLFKKLOE-XMMPIXPASA-N 1 0 419.529 3.619 50 30 biogenic HHEARO CCC[N@@H+]1CC=C2C(N)=C(C(F)(F)F)C(C#N)(C#N)[C@H](c3ccccc3C#N)[C@H]2C1 ZINC000230222829 568855974 /nfs/dbraw/zinc/85/59/74/568855974.db2.gz UWBIQIDZAVDLNN-ZWKOTPCHSA-N 1 0 411.431 3.732 50 30 HHEARO COc1ccc(/C=C/C(=O)C[C@@H]2c3c(cc4c(c3OC)OCO4)CC[N+]2(C)C)cc1 ZINC000001279997 568910335 /nfs/dbraw/zinc/91/03/35/568910335.db2.gz FJNWTLFDBNUEMT-MUPIXQSSSA-N 1 0 410.490 3.779 50 30 biogenic HHEARO CC(C)(O)C#Cc1ccc(C[NH+]2CCC3(C[C@@H]3C(=O)NCc3cccs3)CC2)cc1 ZINC000014992792 569004140 /nfs/dbraw/zinc/00/41/40/569004140.db2.gz KYITYXRWSZYJEZ-JOCHJYFZSA-N 1 0 422.594 3.789 50 30 HHEARO C=CCOc1cccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCC[NH+](C)C)c1 ZINC000006621795 569074940 /nfs/dbraw/zinc/07/49/40/569074940.db2.gz MWLJJEHEEZUOFG-MOBKVPTQSA-N 1 0 420.509 3.625 50 30 HHEARO C#C[C@@](C)(CC)OC[C@@H](O)CN1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000022918233 518351672 /nfs/dbraw/zinc/35/16/72/518351672.db2.gz HVLNVTKRPZUDGQ-AHWVRZQESA-N 1 0 406.570 3.573 50 30 HHEARO C=C(C)C[NH+]1CCN(c2cc(C)nc3c(C)c(-c4ccc(OC)c(OC)c4)nn32)CC1 ZINC000023118867 518606975 /nfs/dbraw/zinc/60/69/75/518606975.db2.gz OPCREVNBAUGJBW-UHFFFAOYSA-N 1 0 421.545 3.728 50 30 HHEARO C=CCOC[C@@H](O)C[N@@H+](Cc1cccc(F)c1)C[C@@H]1CC(c2ccc(F)cc2)=NO1 ZINC000036146818 518989607 /nfs/dbraw/zinc/98/96/07/518989607.db2.gz IKIQBRWKZMGAPU-VXKWHMMOSA-N 1 0 416.468 3.524 50 30 HHEARO C=CCOC[C@H](O)C[N@@H+](Cc1ccc(F)cc1)C[C@@H]1CC(c2ccc(F)cc2)=NO1 ZINC000036146606 518993007 /nfs/dbraw/zinc/99/30/07/518993007.db2.gz YEIYKKMGEAXLGM-YADHBBJMSA-N 1 0 416.468 3.524 50 30 HHEARO CCC[NH+]1CCN(CC(=O)Nc2sc3c(c2C#N)CC[C@H](C(C)(C)C)C3)CC1 ZINC000020568801 519857577 /nfs/dbraw/zinc/85/75/77/519857577.db2.gz KQIHDXNQFFHYTF-INIZCTEOSA-N 1 0 402.608 3.737 50 30 HHEARO Fc1ccccc1CN1CCC[C@@H]([NH2+]Cc2ccc(C#Cc3cncnc3)cc2)C1 ZINC000019835537 526410209 /nfs/dbraw/zinc/41/02/09/526410209.db2.gz DRNSGMVLVCFELV-XMMPIXPASA-N 1 0 400.501 3.770 50 30 HHEARO C#Cc1cccc(NC(=O)c2nnn(-c3cccc4c3CC[N@H+](CC3CC3)C4)c2C)c1 ZINC000071890403 557314928 /nfs/dbraw/zinc/31/49/28/557314928.db2.gz KDOSNJQJQVEDGW-UHFFFAOYSA-N 1 0 411.509 3.577 50 30 HHEARO C=CCOc1cccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CC[NH+](C)C)c1 ZINC000004427162 557554516 /nfs/dbraw/zinc/55/45/16/557554516.db2.gz UPZTZUNOZLARFB-QFIPXVFZSA-N 1 0 420.509 3.700 50 30 HHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@@H]1c1cccs1 ZINC000019938570 558312906 /nfs/dbraw/zinc/31/29/06/558312906.db2.gz XZVCALFZVALXDS-SFHVURJKSA-N 1 0 402.491 3.807 50 30 HHEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccc(C)cc2)cc1C ZINC000019972568 558316303 /nfs/dbraw/zinc/31/63/03/558316303.db2.gz JUCGVMAFKNFEBV-JOCHJYFZSA-N 1 0 422.525 3.842 50 30 HHEARO COc1ccc([C@@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CC[NH+](C)C)cc1 ZINC000020132634 558337241 /nfs/dbraw/zinc/33/72/41/558337241.db2.gz ZQFWFWRXMHYWAP-OAQYLSRUSA-N 1 0 420.465 3.581 50 30 HHEARO C=CCn1c(SC[C@@H](O)C[NH+](CC)CC)nc2sc3c(c2c1=O)CCCCC3 ZINC000011021354 558677505 /nfs/dbraw/zinc/67/75/05/558677505.db2.gz JDOQAWFAVYDIML-HNNXBMFYSA-N 1 0 421.632 3.708 50 30 HHEARO C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2cccc(F)c2)cc1 ZINC000016733203 558802402 /nfs/dbraw/zinc/80/24/02/558802402.db2.gz AYTAUVVWLAWBSQ-OAQYLSRUSA-N 1 0 424.472 3.530 50 30 HHEARO C=CCOc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CC[NH+](C)C)cc1 ZINC000018084862 558830863 /nfs/dbraw/zinc/83/08/63/558830863.db2.gz NJZDKRKOXMUNCE-JOCHJYFZSA-N 1 0 420.509 3.700 50 30 HHEARO COc1cccc(NC(=S)C(C(=O)c2ccc([N+](=O)[O-])cc2)[n+]2ccccc2)c1 ZINC000004773441 559058121 /nfs/dbraw/zinc/05/81/21/559058121.db2.gz GIFJVYIVEXRHBI-UHFFFAOYSA-O 1 0 408.459 3.942 50 30 HHEARO Cc1cccc(C)c1NC(=O)[C@H]1c2cccc[n+]2CC(=O)N1c1ccc(Cl)cc1 ZINC000004961968 559217991 /nfs/dbraw/zinc/21/79/91/559217991.db2.gz KVHSUEPRLMSFTH-JOCHJYFZSA-O 1 0 406.893 3.971 50 30 HHEARO Cc1cccc(C)c1NC(=O)[C@@H]1c2cccc[n+]2CC(=O)N1c1cccc(Cl)c1 ZINC000004961971 559218009 /nfs/dbraw/zinc/21/80/09/559218009.db2.gz SWGIBNGMZPDZMB-QFIPXVFZSA-O 1 0 406.893 3.971 50 30 HHEARO CC(C)c1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CC[NH+](C)C)cc1 ZINC000005563573 560619057 /nfs/dbraw/zinc/61/90/57/560619057.db2.gz AYBQUROSPJFBDR-MRJHHRETSA-N 1 0 410.489 3.932 50 30 HHEARO C[NH+](C)CCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccccc1F ZINC000005576809 560624765 /nfs/dbraw/zinc/62/47/65/560624765.db2.gz MWBGPLMBQRDKKG-WOOAAIBNSA-N 1 0 416.880 3.853 50 30 HHEARO CCc1ccc([C@@H]2C(C(=O)c3ccc(OC)c(C)c3)=C(O)C(=O)N2CC[NH+](C)C)cc1 ZINC000102499442 560812514 /nfs/dbraw/zinc/81/25/14/560812514.db2.gz CYJQNNARXSIVKS-HOGKFDNTSA-N 1 0 422.525 3.549 50 30 HHEARO C[NH+](C)CCCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@H]1c1cccs1 ZINC000102736621 560821848 /nfs/dbraw/zinc/82/18/48/560821848.db2.gz VWEIUDKNJJKQAZ-LFVOPCPISA-N 1 0 410.495 3.868 50 30 HHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@@H]1c1ccco1 ZINC000102875274 560830524 /nfs/dbraw/zinc/83/05/24/560830524.db2.gz XGKGCWHQLGFXJV-NHFXJNLRSA-N 1 0 408.454 3.789 50 30 HHEARO C=CC[N+](C)(C)CCN1C(=O)[C@H]2[C@H](C1=O)[C@@H](c1ccccc1)C=C[C@H]2c1ccccc1 ZINC000103230705 560840417 /nfs/dbraw/zinc/84/04/17/560840417.db2.gz RITVWLKAXUJITM-ZFFYZDHPSA-N 1 0 415.557 3.987 50 30 HHEARO C=CCOc1cccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CC[NH+](C)C)c1 ZINC000020233226 568595320 /nfs/dbraw/zinc/59/53/20/568595320.db2.gz ZLMKRMZHFQSDFM-NRFANRHFSA-N 1 0 424.472 3.530 50 30 HHEARO CSc1nc(N2CC[NH+](Cc3ccccc3)CC2)c2c(c1C#N)CC(C)(C)OC2 ZINC000095476406 568630445 /nfs/dbraw/zinc/63/04/45/568630445.db2.gz UREJRLHDDFCMCN-UHFFFAOYSA-N 1 0 408.571 3.849 50 30 HHEARO N#Cc1c(NC(=O)CC[NH+]2CCN(c3ccc(O)cc3)CC2)sc2c1CCCCC2 ZINC000057293348 568826176 /nfs/dbraw/zinc/82/61/76/568826176.db2.gz HDZJDFFHSJJUTC-UHFFFAOYSA-N 1 0 424.570 3.745 50 30 HHEARO CC1(C)CC(N2CC(=O)C(c3nc(-c4ccc(F)cc4)cs3)=C2N)CC(C)(C)[NH2+]1 ZINC000003281749 568871761 /nfs/dbraw/zinc/87/17/61/568871761.db2.gz IFPWOOXSDDWNRT-UHFFFAOYSA-N 1 0 414.550 3.770 50 30 HHEARO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccc(C)o2)cc1 ZINC000004312364 568961096 /nfs/dbraw/zinc/96/10/96/568961096.db2.gz JWBGMUTWTLXVCR-FQEVSTJZSA-N 1 0 412.486 3.517 50 30 HHEARO C=C(Cl)Cn1c2cc(C)ccc2cc(C[NH2+]C2CCN(C(=O)OCC)CC2)c1=O ZINC000012456562 568995008 /nfs/dbraw/zinc/99/50/08/568995008.db2.gz PGJUANGAXDOFIP-UHFFFAOYSA-N 1 0 417.937 3.773 50 30 HHEARO C=CCOc1ccccc1C[NH+]1CCC2(CC1)C(=O)N(CC)C(=O)N2CCC(C)C ZINC000014538916 569003007 /nfs/dbraw/zinc/00/30/07/569003007.db2.gz CVKOWNVUEWZRLZ-UHFFFAOYSA-N 1 0 413.562 3.916 50 30 HHEARO O=C(NC[C@H]1CCC[N@@H+](Cc2ccc(C#CCCO)cc2)C1)c1cc2ccccc2[nH]1 ZINC000014975297 569003937 /nfs/dbraw/zinc/00/39/37/569003937.db2.gz NESNVLUQEHBWEZ-JOCHJYFZSA-N 1 0 415.537 3.544 50 30 HHEARO C=CCOc1ccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CC[NH+](CC)CC)cc1 ZINC000006785286 569121705 /nfs/dbraw/zinc/12/17/05/569121705.db2.gz ODVADJQHWVWWRA-MRJHHRETSA-N 1 0 424.497 3.608 50 30 HHEARO C=C(C)CN1C(=O)N[C@](CC)(C2CC[NH+](Cc3ccc4ncccc4c3)CC2)C1=O ZINC000011791065 962190222 /nfs/dbraw/zinc/19/02/22/962190222.db2.gz JPGPTVKFOFKKBX-XMMPIXPASA-N 1 0 406.530 3.724 50 30 HHEARO C=C(C)CN1C(=O)N[C@@](CC)(C2CC[NH+](Cc3c[nH]nc3-c3ccccc3)CC2)C1=O ZINC000011911586 962207564 /nfs/dbraw/zinc/20/75/64/962207564.db2.gz QTDILVIYAGWQQB-DEOSSOPVSA-N 1 0 421.545 3.565 50 30 HHEARO C=CCn1nc(C(=O)N(C)C)c2c1CC[C@H]([NH2+]Cc1c(OC)ccc3ccccc31)C2 ZINC000014745890 962567956 /nfs/dbraw/zinc/56/79/56/962567956.db2.gz HEUFCNPZRHQEJO-SFHVURJKSA-N 1 0 418.541 3.580 50 30 HHEARO C#C[C@](C)(CC)OC[C@@H](O)CN1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000022918238 518357355 /nfs/dbraw/zinc/35/73/55/518357355.db2.gz HVLNVTKRPZUDGQ-AZGAKELHSA-N 1 0 406.570 3.573 50 30 HHEARO CCCCCCCOC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CC[NH+](CC)CC1 ZINC000038141545 520061885 /nfs/dbraw/zinc/06/18/85/520061885.db2.gz HQTLCVCYBDIKNX-IBGZPJMESA-N 1 0 423.561 3.892 50 30 HHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@H]1c1ccncc1 ZINC000019973780 520600563 /nfs/dbraw/zinc/60/05/63/520600563.db2.gz HNECRDNDDKIJHX-OAQYLSRUSA-N 1 0 407.514 3.700 50 30 HHEARO CC[NH+](CC)[C@@H](CNC(=O)/C=C/c1ccc(OCC#N)cc1)c1cccc(OC)c1 ZINC000029787633 520831406 /nfs/dbraw/zinc/83/14/06/520831406.db2.gz XGENHCVRUQHNSG-UDFXALJUSA-N 1 0 407.514 3.810 50 30 HHEARO CCN(CCC#N)c1ccc(C[NH2+]C[C@@H]2CN(Cc3ccccc3)CCO2)c(C)c1 ZINC000023731129 520980078 /nfs/dbraw/zinc/98/00/78/520980078.db2.gz UHPHNTTUWVWRCP-RUZDIDTESA-N 1 0 406.574 3.726 50 30 HHEARO C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)ONC(=[NH2+])Cc1ccc([N+](=O)[O-])cc1 ZINC000004803912 557598970 /nfs/dbraw/zinc/59/89/70/557598970.db2.gz JEHOHFBZUHHASV-JTQLQIEISA-N 1 0 412.229 3.727 50 30 HHEARO CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2cccs2)cc1 ZINC000009360443 557839733 /nfs/dbraw/zinc/83/97/33/557839733.db2.gz UUMFVQGZXKWPMQ-LJQANCHMSA-N 1 0 414.527 3.675 50 30 HHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@H]1c1cccs1 ZINC000019938571 558312863 /nfs/dbraw/zinc/31/28/63/558312863.db2.gz XZVCALFZVALXDS-GOSISDBHSA-N 1 0 402.491 3.807 50 30 HHEARO Cc1ccc([C@@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2CC[NH+](C)C)o1 ZINC000019956438 558315024 /nfs/dbraw/zinc/31/50/24/558315024.db2.gz KZYCYAALAPERGD-HXUWFJFHSA-N 1 0 412.486 3.515 50 30 HHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2sc(C)nc2C)[C@@H]1c1ccccc1 ZINC000020149675 558340349 /nfs/dbraw/zinc/34/03/49/558340349.db2.gz IFWKUKCMWMXCTI-SFHVURJKSA-N 1 0 413.543 3.680 50 30 HHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@@H]1c1ccc(F)cc1 ZINC000020171744 558343487 /nfs/dbraw/zinc/34/34/87/558343487.db2.gz VPKNCYJQZFMPOO-SFHVURJKSA-N 1 0 402.491 3.807 50 30 HHEARO [NH2+]=C(Cc1ccc(Cl)cc1)NOC(=O)c1ccc(I)cc1 ZINC000013880371 558599474 /nfs/dbraw/zinc/59/94/74/558599474.db2.gz BBICOBHKSDGSTQ-UHFFFAOYSA-N 1 0 414.630 3.616 50 30 HHEARO C[NH+](C)CCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@H]1c1ccc(Cl)cc1 ZINC000019582738 558937595 /nfs/dbraw/zinc/93/75/95/558937595.db2.gz VUIRZZFUHFXXIE-GOSISDBHSA-N 1 0 402.853 3.619 50 30 HHEARO N#Cc1ccsc1NC(=O)CN1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000021822135 558953644 /nfs/dbraw/zinc/95/36/44/558953644.db2.gz LRVBLSIRKIKYOQ-UHFFFAOYSA-N 1 0 416.550 3.965 50 30 HHEARO COc1ccc(C(=[NH2+])NOC(=O)c2nc(-c3ccccc3)n3c2CCCCC3)cc1 ZINC000098211045 559127234 /nfs/dbraw/zinc/12/72/34/559127234.db2.gz VTSMTFFDULMNKP-UHFFFAOYSA-N 1 0 404.470 3.762 50 30 HHEARO COc1ccc(C)cc1N1C(=O)C[n+]2ccccc2[C@H]1C(=O)Nc1c(C)cccc1C ZINC000005006379 559227438 /nfs/dbraw/zinc/22/74/38/559227438.db2.gz IUVJEGIGJPMIHO-DEOSSOPVSA-O 1 0 416.501 3.635 50 30 HHEARO C[NH+](C)CCCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@@H]1c1ccccc1F ZINC000102506501 560812877 /nfs/dbraw/zinc/81/28/77/560812877.db2.gz KIWMKWFXPQONNA-MRJHHRETSA-N 1 0 422.456 3.945 50 30 HHEARO CCOc1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCC[NH+](C)C)cc1 ZINC000102729629 560822232 /nfs/dbraw/zinc/82/22/32/560822232.db2.gz SQEJXHDTOOUEBG-LFVOPCPISA-N 1 0 414.527 3.520 50 30 HHEARO C[NH+](C)CCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@H]1c1ccc(F)cc1 ZINC000102864583 560832437 /nfs/dbraw/zinc/83/24/37/560832437.db2.gz ZHIUZMZIAINVOM-YDJIHCHBSA-N 1 0 408.429 3.555 50 30 HHEARO C=CCOC[C@H](O)C[N@@H+](Cc1cccc(Cl)c1)C[C@H]1CC(c2ccccc2)=NO1 ZINC000104984819 560859103 /nfs/dbraw/zinc/85/91/03/560859103.db2.gz JRECSVGSSQHFRA-FGZHOGPDSA-N 1 0 414.933 3.899 50 30 HHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccccc1[N+](=O)[O-] ZINC000020082661 568587574 /nfs/dbraw/zinc/58/75/74/568587574.db2.gz KGWHXPZTOZYKTE-HXUWFJFHSA-N 1 0 423.469 3.515 50 30 HHEARO C=CCOc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CC[NH+](C)C)cc1 ZINC000020233292 568595378 /nfs/dbraw/zinc/59/53/78/568595378.db2.gz PKSNSGMOUKYCHQ-OAQYLSRUSA-N 1 0 424.472 3.530 50 30 HHEARO COCc1cc(C)nc(SCC[N+](C)(C)Cc2ccc([N+](=O)[O-])cc2)c1C#N ZINC000001072474 568768320 /nfs/dbraw/zinc/76/83/20/568768320.db2.gz UIMMSSVDHIMBNY-UHFFFAOYSA-N 1 0 401.512 3.685 50 30 HHEARO C#Cc1ccc(C[NH+]2CCC(Oc3cc(OC)ccc3C(=O)NC3CC3)CC2)cc1 ZINC000012316040 568995000 /nfs/dbraw/zinc/99/50/00/568995000.db2.gz AJTWRJAWGYTRJY-UHFFFAOYSA-N 1 0 404.510 3.612 50 30 HHEARO C=CCn1nc(C(=O)N2CCCCCC2)c2c1CC[C@@H]([NH2+]C1Cc3ccccc3C1)C2 ZINC000014531496 569002974 /nfs/dbraw/zinc/00/29/74/569002974.db2.gz YZURTSINTCOMRP-OAQYLSRUSA-N 1 0 418.585 3.700 50 30 HHEARO C=CCn1nc(C(=O)N2CCCCCC2)c2c1CC[C@@H]([NH2+]Cc1cccc(F)c1)C2 ZINC000014536058 569003033 /nfs/dbraw/zinc/00/30/33/569003033.db2.gz KGDWFMPPXASNAS-HXUWFJFHSA-N 1 0 410.537 3.872 50 30 HHEARO CCCOc1cccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CC[NH+](C)C)c1 ZINC000006419833 569046995 /nfs/dbraw/zinc/04/69/95/569046995.db2.gz KNPPKYBYMYYRGQ-MOBKVPTQSA-N 1 0 422.525 3.767 50 30 HHEARO COC(=O)[C@@H](C#N)c1nc2ccccc2nc1NC[C@@H](c1ccccc1)[NH+]1CCCC1 ZINC000013022524 569051207 /nfs/dbraw/zinc/05/12/07/569051207.db2.gz WJLGAZPTRLUQMF-RXVVDRJESA-N 1 0 415.497 3.659 50 30 HHEARO CC(C)Oc1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CC[NH+](C)C)cc1 ZINC000006781950 569120539 /nfs/dbraw/zinc/12/05/39/569120539.db2.gz UKPBGRTUXLCSSS-WOOAAIBNSA-N 1 0 414.527 3.519 50 30 HHEARO CC1(C)CC(=O)C=C(C(=O)N2CC[C@]3(C2)CCC[N@H+](CCCc2ccccc2)C3)O1 ZINC000012464205 962284400 /nfs/dbraw/zinc/28/44/00/962284400.db2.gz LZDSXQAVACNRNK-RUZDIDTESA-N 1 0 410.558 3.586 50 30 HHEARO C=CCn1c(CC[NH+]2CCCCC2)nnc1SCC(=O)c1cc(C)n(CC)c1C ZINC000032777092 519178371 /nfs/dbraw/zinc/17/83/71/519178371.db2.gz GNDQSNANFWPJHR-UHFFFAOYSA-N 1 0 415.607 3.906 50 30 HHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@H]1c1cccnc1 ZINC000019973782 520601087 /nfs/dbraw/zinc/60/10/87/520601087.db2.gz MDFQAZCMJLMOQP-OAQYLSRUSA-N 1 0 407.514 3.700 50 30 HHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2cccc(OC)c2)[C@H]1c1ccc(C)o1 ZINC000019973958 520659414 /nfs/dbraw/zinc/65/94/14/520659414.db2.gz TXYAINIHTLZWTG-HXUWFJFHSA-N 1 0 412.486 3.517 50 30 HHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000020130003 520660891 /nfs/dbraw/zinc/66/08/91/520660891.db2.gz VYYWZCRPHZRSAB-HXUWFJFHSA-N 1 0 423.469 3.515 50 30 HHEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccc(C)cc2)cc1C ZINC000019972569 558316223 /nfs/dbraw/zinc/31/62/23/558316223.db2.gz JUCGVMAFKNFEBV-QFIPXVFZSA-N 1 0 422.525 3.842 50 30 HHEARO CCOc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCC[NH+](C)C)cc1 ZINC000020029191 558323579 /nfs/dbraw/zinc/32/35/79/558323579.db2.gz XQLVGYLORYBOTQ-OAQYLSRUSA-N 1 0 408.498 3.615 50 30 HHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2C)[C@H]1c1ccccc1 ZINC000020082259 558330903 /nfs/dbraw/zinc/33/09/03/558330903.db2.gz JMBHNVPOUQZHJO-JOCHJYFZSA-N 1 0 422.525 3.924 50 30 HHEARO N#Cc1cccc(OCC[NH+]2CCC3(C[C@@H]3c3nc(-c4cccnc4)no3)CC2)c1 ZINC000071890632 558808016 /nfs/dbraw/zinc/80/80/16/558808016.db2.gz OLRNEOVEDWKVFD-HXUWFJFHSA-N 1 0 401.470 3.652 50 30 HHEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](CC)CC)[C@H]2c2ccco2)cc1 ZINC000017146027 558823935 /nfs/dbraw/zinc/82/39/35/558823935.db2.gz WRJWROULIIGDTG-FQEVSTJZSA-N 1 0 412.486 3.598 50 30 HHEARO C[NH+](C)CCCN1C(=O)C(O)=C(C(=O)c2c[nH]c3ccccc23)[C@H]1c1cccs1 ZINC000013692896 558856208 /nfs/dbraw/zinc/85/62/08/558856208.db2.gz ZFXGSDWTWIXHCD-LJQANCHMSA-N 1 0 409.511 3.759 50 30 HHEARO Cc1ccccc1NC(=O)[C@@H]1c2cccc[n+]2CC(=O)N1c1cccc(Cl)c1C ZINC000005006477 559227458 /nfs/dbraw/zinc/22/74/58/559227458.db2.gz JRXNVTIPMJCOIX-QFIPXVFZSA-O 1 0 406.893 3.971 50 30 HHEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccc(C)cc2)cc1C ZINC000005446304 560588331 /nfs/dbraw/zinc/58/83/31/560588331.db2.gz VJUQQUCZZOGVMU-MOBKVPTQSA-N 1 0 422.525 3.685 50 30 HHEARO C[NH+](C)CCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1ccccc1F ZINC000005576772 560624578 /nfs/dbraw/zinc/62/45/78/560624578.db2.gz MWBGPLMBQRDKKG-LFVOPCPISA-N 1 0 416.880 3.853 50 30 HHEARO CC(C)COc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccccc2)cc1 ZINC000102170093 560808299 /nfs/dbraw/zinc/80/82/99/560808299.db2.gz XSYQEPHLEHOIPA-HOGKFDNTSA-N 1 0 422.525 3.705 50 30 HHEARO C[NH+](C)CCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@@H]1c1ccc(F)cc1 ZINC000102864584 560832545 /nfs/dbraw/zinc/83/25/45/560832545.db2.gz ZHIUZMZIAINVOM-NHFXJNLRSA-N 1 0 408.429 3.555 50 30 HHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccccc1[N+](=O)[O-] ZINC000020082657 568587649 /nfs/dbraw/zinc/58/76/49/568587649.db2.gz KGWHXPZTOZYKTE-FQEVSTJZSA-N 1 0 423.469 3.515 50 30 HHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@@H]1c1ccncc1 ZINC000020150049 568590710 /nfs/dbraw/zinc/59/07/10/568590710.db2.gz JRSIDAZEBIBBIG-NRFANRHFSA-N 1 0 419.481 3.748 50 30 HHEARO N#Cc1nc([C@@H]2C[C@H]2c2ccccc2)oc1N1CCC[N@H+](CCc2ccncc2)CC1 ZINC000096346270 568737705 /nfs/dbraw/zinc/73/77/05/568737705.db2.gz SRJMCJQPJNXTFK-FCHUYYIVSA-N 1 0 413.525 3.967 50 30 HHEARO COC(=O)[C@H](C#N)c1nc2ccccc2nc1NC[C@@H](c1ccccc1)[NH+]1CCCC1 ZINC000013022526 569051249 /nfs/dbraw/zinc/05/12/49/569051249.db2.gz WJLGAZPTRLUQMF-NQIIRXRSSA-N 1 0 415.497 3.659 50 30 HHEARO C=CC[N@@H+](C[C@@H](O)COc1ccccc1)C[C@@H]1CC(c2ccc(Cl)cc2)=NO1 ZINC000169679537 569126883 /nfs/dbraw/zinc/12/68/83/569126883.db2.gz GWYHXZKNWSHKOV-CTNGQTDRSA-N 1 0 400.906 3.761 50 30 HHEARO CC1(C)CC(=O)C=C(C(=O)N2CC[C@@]3(C2)CCC[N@H+](CCCc2ccccc2)C3)O1 ZINC000012464208 962284270 /nfs/dbraw/zinc/28/42/70/962284270.db2.gz LZDSXQAVACNRNK-VWLOTQADSA-N 1 0 410.558 3.586 50 30 HHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@H]1c1ccccn1 ZINC000102545119 520597723 /nfs/dbraw/zinc/59/77/23/520597723.db2.gz VQIMFLVNXSCVNF-JBCNATCCSA-N 1 0 407.514 3.544 50 30 HHEARO Cc1c(CCOC(=O)c2cccc([N+](=O)[O-])c2)sc[n+]1CC(=O)c1ccccc1 ZINC000002064433 557305267 /nfs/dbraw/zinc/30/52/67/557305267.db2.gz IRXQMFHKFIGUGJ-UHFFFAOYSA-N 1 0 411.459 3.535 50 30 HHEARO N=C(NOC(=O)c1cccnc1)c1ccc(Oc2ccc(C(F)(F)F)cn2)cc1 ZINC000005589201 557663618 /nfs/dbraw/zinc/66/36/18/557663618.db2.gz MLFIDJMAVFJCCL-UHFFFAOYSA-N 1 0 402.332 3.765 50 30 HHEARO C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccccc2)cc1C ZINC000019928743 558308830 /nfs/dbraw/zinc/30/88/30/558308830.db2.gz PWATYHDCLDEJHB-QFIPXVFZSA-N 1 0 420.509 3.700 50 30 HHEARO C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccccc2)cc1 ZINC000019938548 558312975 /nfs/dbraw/zinc/31/29/75/558312975.db2.gz RCICREQAZZWWCW-JOCHJYFZSA-N 1 0 420.509 3.781 50 30 HHEARO CCc1ccc([C@@H]2C(C(=O)c3ccc(OC)c(C)c3)=C(O)C(=O)N2CC[NH+](C)C)cc1 ZINC000019956507 558314956 /nfs/dbraw/zinc/31/49/56/558314956.db2.gz XFVNOBYECDIVFG-JOCHJYFZSA-N 1 0 422.525 3.706 50 30 HHEARO CCCOc1cccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2cccs2)c1 ZINC000019973897 558316825 /nfs/dbraw/zinc/31/68/25/558316825.db2.gz NUSIMDXILZIRJE-IBGZPJMESA-N 1 0 414.527 3.677 50 30 HHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@@H]1c1ccccc1 ZINC000020130086 558337060 /nfs/dbraw/zinc/33/70/60/558337060.db2.gz KNNPLZDXYHLTHQ-QFIPXVFZSA-N 1 0 422.525 3.924 50 30 HHEARO COc1cccc([C@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CC[NH+](C)C)c1 ZINC000020132277 558337287 /nfs/dbraw/zinc/33/72/87/558337287.db2.gz ODVFBCXKYHKPMZ-NRFANRHFSA-N 1 0 420.465 3.581 50 30 HHEARO Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccc(C)cc2)s1 ZINC000020149965 558340256 /nfs/dbraw/zinc/34/02/56/558340256.db2.gz ZLIZLBWTHRPRSU-SFHVURJKSA-N 1 0 413.543 3.598 50 30 HHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccccn1 ZINC000020191839 558344558 /nfs/dbraw/zinc/34/45/58/558344558.db2.gz MLQNLZGLUQDCGN-IBGZPJMESA-N 1 0 413.905 3.655 50 30 HHEARO CC(C)Oc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CC[NH+](C)C)cc1 ZINC000020228061 558349627 /nfs/dbraw/zinc/34/96/27/558349627.db2.gz ZPZGPMGYFYOFNL-NRFANRHFSA-N 1 0 408.498 3.614 50 30 HHEARO C[N@@H+]1CC[C@@H]2[C@@H](CCCN2CCC(=O)Nc2sc3c(c2C#N)CCCCC3)C1 ZINC000229962152 558484150 /nfs/dbraw/zinc/48/41/50/558484150.db2.gz MMUNRRABQWCFRQ-QFBILLFUSA-N 1 0 400.592 3.633 50 30 HHEARO CCCCCCCCCOCn1c2ccccc2n(CCN2CCOCC2)c1=[NH2+] ZINC000100480682 559135629 /nfs/dbraw/zinc/13/56/29/559135629.db2.gz YOCMGJBPZNCHQW-UHFFFAOYSA-N 1 0 402.583 3.979 50 30 HHEARO Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccc(Cl)cc2)s1 ZINC000018037460 560773403 /nfs/dbraw/zinc/77/34/03/560773403.db2.gz KVQXJEUTZRACHL-MRXNPFEDSA-N 1 0 419.934 3.553 50 30 HHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@H]1c1ccccc1 ZINC000102498431 560812532 /nfs/dbraw/zinc/81/25/32/560812532.db2.gz WMGULXIGISFJIA-HOGKFDNTSA-N 1 0 422.525 3.849 50 30 HHEARO C[NH+](C)CCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@@H]1c1cccc(F)c1 ZINC000102880811 560833805 /nfs/dbraw/zinc/83/38/05/560833805.db2.gz YYVWKSYCSVYHTE-NHFXJNLRSA-N 1 0 408.429 3.555 50 30 HHEARO COc1cc(C)c(C[N@H+](C)CCC(=O)Nc2sc3c(c2C#N)CCC3)cc1OC ZINC000024804606 568465366 /nfs/dbraw/zinc/46/53/66/568465366.db2.gz PBGYQDJUIPYYPX-UHFFFAOYSA-N 1 0 413.543 3.895 50 30 HHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)C=Cc2ccco2)[C@H]1c1ccc(OC)cc1 ZINC000020218958 568594984 /nfs/dbraw/zinc/59/49/84/568594984.db2.gz ROKDICXTQCPVBQ-CHHLAKQQSA-N 1 0 424.497 3.608 50 30 HHEARO CCCOc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CC[NH+](C)C)cc1 ZINC000020231526 568595436 /nfs/dbraw/zinc/59/54/36/568595436.db2.gz CAUQLUYLEBAJCA-QFIPXVFZSA-N 1 0 422.525 3.924 50 30 HHEARO C=CCOc1cccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCC[NH+](C)C)c1 ZINC000020231544 568595463 /nfs/dbraw/zinc/59/54/63/568595463.db2.gz NTOMYKJIJYWKLM-QFIPXVFZSA-N 1 0 420.509 3.781 50 30 HHEARO COc1ccc(CC(=O)Nc2sc3c(c2C#N)CC(C)(C)[NH2+]C3(C)C)cc1OC ZINC000000894742 568742514 /nfs/dbraw/zinc/74/25/14/568742514.db2.gz WCJVQFQKEJNDSY-UHFFFAOYSA-N 1 0 413.543 3.978 50 30 HHEARO Cc1c(C)n(C[C@H]2CCCO2)c(NC(=O)CN2CCc3sccc3[C@@H]2C)c1C#N ZINC000229720381 568954617 /nfs/dbraw/zinc/95/46/17/568954617.db2.gz BAACHMRUPFCKMX-DLBZAZTESA-N 1 0 412.559 3.775 50 30 HHEARO CCOC(=O)[C@]1(Cc2ccccc2)CCC[N@H+](Cc2ccc(C#CCCO)cc2)C1 ZINC000011710707 568992140 /nfs/dbraw/zinc/99/21/40/568992140.db2.gz ZJBJVFHBQXWQQW-SANMLTNESA-N 1 0 405.538 3.809 50 30 HHEARO C=CCOc1cccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CC[NH+](CC)CC)c1 ZINC000006785161 569121462 /nfs/dbraw/zinc/12/14/62/569121462.db2.gz KCBUENGQQRYKRM-JBCNATCCSA-N 1 0 424.497 3.608 50 30 HHEARO C=CCOc1ccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CC[NH+](CC)CC)cc1 ZINC000006785156 569121466 /nfs/dbraw/zinc/12/14/66/569121466.db2.gz ODVADJQHWVWWRA-JBCNATCCSA-N 1 0 424.497 3.608 50 30 HHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@@H]1c1ccc(F)cc1 ZINC000006785300 569121626 /nfs/dbraw/zinc/12/16/26/569121626.db2.gz UVWTWBNDKBMVHP-GHNGSUTGSA-N 1 0 402.491 3.651 50 30 HHEARO Cc1c(C)n(C[C@H]2CCCO2)c(NC(=O)CN2CCc3sccc3[C@H]2C)c1C#N ZINC000239274970 569232108 /nfs/dbraw/zinc/23/21/08/569232108.db2.gz BAACHMRUPFCKMX-IAGOWNOFSA-N 1 0 412.559 3.775 50 30 HHEARO C=CCOc1cccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2CCC[NH+](C)C)c1 ZINC000002428658 569398816 /nfs/dbraw/zinc/39/88/16/569398816.db2.gz AWDIDFRSAWZOCR-QFIPXVFZSA-N 1 0 418.493 3.855 50 30 HHEARO CCOc1ccc(NC(=O)[C@@H]2c3cccc[n+]3CC(=O)N2c2ccc(Cl)cc2)cc1 ZINC000013366971 569412285 /nfs/dbraw/zinc/41/22/85/569412285.db2.gz XMBCRQCGPUJAGD-QFIPXVFZSA-O 1 0 422.892 3.753 50 30 HHEARO C[NH+](C)CCCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@H]1c1ccc(F)cc1 ZINC000009271011 571244406 /nfs/dbraw/zinc/24/44/06/571244406.db2.gz STYBEVPPYICBFS-JBCNATCCSA-N 1 0 422.456 3.945 50 30 HHEARO CC[NH+](CC)[C@H](CNC(=O)/C=C\c1ccc(OCC#N)cc1)c1cccc(OC)c1 ZINC000096947472 969060548 /nfs/dbraw/zinc/06/05/48/969060548.db2.gz XGENHCVRUQHNSG-LKAWRWRFSA-N 1 0 407.514 3.810 50 30 HHEARO C#C[C@](C)(CC)OC[C@H](O)CN1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000022918246 518356692 /nfs/dbraw/zinc/35/66/92/518356692.db2.gz HVLNVTKRPZUDGQ-AOYPEHQESA-N 1 0 406.570 3.573 50 30 HHEARO C=CCNC(=O)C[NH+]1CCC(Cn2c(COc3ccccc3)nc3ccccc32)CC1 ZINC000036708923 518887530 /nfs/dbraw/zinc/88/75/30/518887530.db2.gz PAOSWXPTBLRQLC-UHFFFAOYSA-N 1 0 418.541 3.630 50 30 HHEARO C=CCn1nc(C(=O)N2CCCCCC2)c2c1CC[C@@H]([NH2+]Cc1ccccc1OC)C2 ZINC000014747386 519287472 /nfs/dbraw/zinc/28/74/72/519287472.db2.gz UYVRFWNDVVIMAZ-HXUWFJFHSA-N 1 0 422.573 3.741 50 30 HHEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccc(C)cc2)c(C)c1 ZINC000019929319 558309361 /nfs/dbraw/zinc/30/93/61/558309361.db2.gz TVGACMRCIPLOEY-QFIPXVFZSA-N 1 0 422.525 3.842 50 30 HHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccc(N(C)C)cc1 ZINC000019938706 558313235 /nfs/dbraw/zinc/31/32/35/558313235.db2.gz ZZOZIGKXAXUKRB-JOCHJYFZSA-N 1 0 421.541 3.673 50 30 HHEARO CCc1ccc([C@H]2C(C(=O)c3ccc(OC)c(C)c3)=C(O)C(=O)N2CC[NH+](C)C)cc1 ZINC000019956502 558314967 /nfs/dbraw/zinc/31/49/67/558314967.db2.gz XFVNOBYECDIVFG-QFIPXVFZSA-N 1 0 422.525 3.706 50 30 HHEARO CCOc1ccc([C@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCC[NH+](C)C)cc1 ZINC000019957435 558315056 /nfs/dbraw/zinc/31/50/56/558315056.db2.gz IJUNCZPGOUTMKF-FQEVSTJZSA-N 1 0 412.486 3.517 50 30 HHEARO CCc1ccc([C@H]2C(C(=O)c3ccc(OC)cc3C)=C(O)C(=O)N2CC[NH+](C)C)cc1 ZINC000020101299 558331716 /nfs/dbraw/zinc/33/17/16/558331716.db2.gz KVQNRFWSJNKVBP-QFIPXVFZSA-N 1 0 422.525 3.706 50 30 HHEARO CCCOc1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CC[NH+](C)C)cc1 ZINC000020193467 558344742 /nfs/dbraw/zinc/34/47/42/558344742.db2.gz JFPZMPPGPFEDTJ-IBGZPJMESA-N 1 0 414.527 3.677 50 30 HHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@H]1c1ccco1 ZINC000020293823 558354270 /nfs/dbraw/zinc/35/42/70/558354270.db2.gz ADBIUYKQOWQIGA-YCRPNKLZSA-N 1 0 424.497 3.523 50 30 HHEARO COc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCC[NH+](C)C)cc1 ZINC000018355208 558835652 /nfs/dbraw/zinc/83/56/52/558835652.db2.gz JFLDDMPVAHDIRG-NRFANRHFSA-N 1 0 408.498 3.534 50 30 HHEARO C=CCn1c2ccc(C)cc2cc(C[NH2+]Cc2cc(OC)c(OC)c(OC)c2)c1=O ZINC000299802991 558842866 /nfs/dbraw/zinc/84/28/66/558842866.db2.gz ZRXQKERVWCWLRP-UHFFFAOYSA-N 1 0 408.498 3.812 50 30 HHEARO Cc1ccc(N2C(=O)C[n+]3ccccc3[C@@H]2C(=O)Nc2ccc(Cl)cc2)cc1C ZINC000004961956 559217996 /nfs/dbraw/zinc/21/79/96/559217996.db2.gz HXDFAGUUVIJDIJ-JOCHJYFZSA-O 1 0 406.893 3.971 50 30 HHEARO Cc1ccc(N2C(=O)C[n+]3ccccc3[C@@H]2C(=O)Nc2ccc(Cl)cc2)c(C)c1 ZINC000004961962 559218002 /nfs/dbraw/zinc/21/80/02/559218002.db2.gz SJPQNOHNPCBQMJ-JOCHJYFZSA-O 1 0 406.893 3.971 50 30 HHEARO CCc1cccc(C)c1N1C(=O)C[n+]2ccccc2[C@@H]1C(=O)Nc1ccccc1C ZINC000005006501 559227399 /nfs/dbraw/zinc/22/73/99/559227399.db2.gz HUAPWIYCGBBIBB-XMMPIXPASA-O 1 0 400.502 3.880 50 30 HHEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccc(C)cc2)cc1C ZINC000005446269 560588176 /nfs/dbraw/zinc/58/81/76/560588176.db2.gz VJUQQUCZZOGVMU-HOGKFDNTSA-N 1 0 422.525 3.685 50 30 HHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@@H]1c1cccs1 ZINC000005488697 560597669 /nfs/dbraw/zinc/59/76/69/560597669.db2.gz GTLIFBQJZIPSKA-GHNGSUTGSA-N 1 0 402.491 3.651 50 30 HHEARO C=CCOc1ccc(C[N@@H+](C)Cc2cc(=O)n3cc(Br)ccc3n2)cc1 ZINC000008037335 568488194 /nfs/dbraw/zinc/48/81/94/568488194.db2.gz XMCCOFZPLLTRDR-UHFFFAOYSA-N 1 0 414.303 3.654 50 30 HHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@@H]1c1ccc(C)o1 ZINC000019938535 568585893 /nfs/dbraw/zinc/58/58/93/568585893.db2.gz CNRUAAMVDCNHHX-FQEVSTJZSA-N 1 0 412.486 3.517 50 30 HHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccc(OC)cc1 ZINC000020065837 568587163 /nfs/dbraw/zinc/58/71/63/568587163.db2.gz RVFVSUJONUYXQZ-OAQYLSRUSA-N 1 0 408.498 3.615 50 30 HHEARO COc1cccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccc(C(C)C)cc2)c1 ZINC000020231991 568595427 /nfs/dbraw/zinc/59/54/27/568595427.db2.gz NSEJRDXFMVDGJM-QFIPXVFZSA-N 1 0 422.525 3.959 50 30 HHEARO Cc1cc(O)c(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccccc2)cc1C ZINC000020310046 568598466 /nfs/dbraw/zinc/59/84/66/568598466.db2.gz IAJKNQLNVGTJER-OAQYLSRUSA-N 1 0 408.498 3.539 50 30 HHEARO C[NH+](C)Cc1ccc(CNC(=O)c2ccc(COc3ccccc3C#N)o2)cc1F ZINC000095447568 568612173 /nfs/dbraw/zinc/61/21/73/568612173.db2.gz MDRGUQBNNCRVOZ-UHFFFAOYSA-N 1 0 407.445 3.861 50 30 HHEARO C=CCOC1CC[NH+](C[C@H](NS(=O)(=O)c2ccc(C)cc2)c2ccccc2)CC1 ZINC000095452704 568615421 /nfs/dbraw/zinc/61/54/21/568615421.db2.gz SQVGWHXRDIJRAB-QHCPKHFHSA-N 1 0 414.571 3.682 50 30 HHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccco1 ZINC000005799472 568735012 /nfs/dbraw/zinc/73/50/12/568735012.db2.gz DODMOQIXSKEUEV-GHNGSUTGSA-N 1 0 402.878 3.697 50 30 HHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@H]1c1ccc(C)cc1 ZINC000005799454 568735026 /nfs/dbraw/zinc/73/50/26/568735026.db2.gz HXNYJLJXKIDTAB-HOGKFDNTSA-N 1 0 422.525 3.767 50 30 HHEARO C=CCOC[C@@H](O)C[N@@H+](Cc1ccccc1)C[C@H]1CC(c2ccc(Cl)cc2)=NO1 ZINC000104985057 569009789 /nfs/dbraw/zinc/00/97/89/569009789.db2.gz XJORAEFJNCZJOX-FCHUYYIVSA-N 1 0 414.933 3.899 50 30 HHEARO Cc1ccc([C@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2CC[NH+](C)C)cc1 ZINC000006160893 569015922 /nfs/dbraw/zinc/01/59/22/569015922.db2.gz GIHLDWYDEMQCEZ-MOBKVPTQSA-N 1 0 422.525 3.766 50 30 HHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2sc(C)nc2C)[C@H]1c1ccco1 ZINC000006785047 569121547 /nfs/dbraw/zinc/12/15/47/569121547.db2.gz JXZIFYWKKRTIEO-GROYHEBESA-N 1 0 417.531 3.507 50 30 HHEARO Cc1oc(-n2cccc2)c(C#N)c1C(=O)N1CCC[N@H+](Cc2ccc(C)cc2)CC1 ZINC000040039600 571141911 /nfs/dbraw/zinc/14/19/11/571141911.db2.gz ZMXYTQUAHHWIRZ-UHFFFAOYSA-N 1 0 402.498 3.907 50 30 HHEARO CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccccc2)cc1 ZINC000009328657 571248363 /nfs/dbraw/zinc/24/83/63/571248363.db2.gz RNALGIHSQVOLQF-NRFANRHFSA-N 1 0 408.498 3.614 50 30 HHEARO COc1ccc(C(=O)C(C(=S)Nc2ccccc2[N+](=O)[O-])[n+]2ccccc2)cc1 ZINC000006397997 960898095 /nfs/dbraw/zinc/89/80/95/960898095.db2.gz HJVAZOPURXSSJO-UHFFFAOYSA-O 1 0 408.459 3.942 50 30 HHEARO C#C[C@@](C)(CC)OC[C@H](O)CN1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000022918241 518351889 /nfs/dbraw/zinc/35/18/89/518351889.db2.gz HVLNVTKRPZUDGQ-RSXGOPAZSA-N 1 0 406.570 3.573 50 30 HHEARO C=C(C)CN(CC)c1ncnc2sc(C(=O)NCC(C)(C)C[NH+](C)C)c(C)c21 ZINC000014985859 518601986 /nfs/dbraw/zinc/60/19/86/518601986.db2.gz KBZMSTVUMZHDMY-UHFFFAOYSA-N 1 0 403.596 3.720 50 30 HHEARO C=CCC[C@@H](O)C[N@H+](Cc1nc2sc3c(c2c(=O)[nH]1)CC[C@@H](C)C3)CC(C)C ZINC000036208002 518719261 /nfs/dbraw/zinc/71/92/61/518719261.db2.gz QXBWSIXUXTWQJK-HZPDHXFCSA-N 1 0 403.592 3.895 50 30 HHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@@H]1c1cccc(OC)c1 ZINC000020135135 520660524 /nfs/dbraw/zinc/66/05/24/520660524.db2.gz UUZARQFXWOUYMO-IBGZPJMESA-N 1 0 414.527 3.677 50 30 HHEARO Cc1ccc([C@@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCC[NH+](C)C)o1 ZINC000020150105 525791356 /nfs/dbraw/zinc/79/13/56/525791356.db2.gz ILFVOLLIHULDQE-HXUWFJFHSA-N 1 0 408.454 3.864 50 30 HHEARO Cc1noc(C)c1COc1ccc(C(=O)Nc2sc3c(c2C#N)CC[NH2+]C3)cc1 ZINC000032912135 526521540 /nfs/dbraw/zinc/52/15/40/526521540.db2.gz HNCNDPOMXHUEIF-UHFFFAOYSA-N 1 0 408.483 3.702 50 30 HHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000019771570 558280009 /nfs/dbraw/zinc/28/00/09/558280009.db2.gz LAFHBRMEQCPNBT-FQEVSTJZSA-N 1 0 423.469 3.515 50 30 HHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@@H]1c1ccc(C)o1 ZINC000019938574 558312923 /nfs/dbraw/zinc/31/29/23/558312923.db2.gz BXFFEJNHKXGAEO-IBGZPJMESA-N 1 0 400.450 3.647 50 30 HHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@@H]1c1ccccc1F ZINC000019938551 558312928 /nfs/dbraw/zinc/31/29/28/558312928.db2.gz UANQZRPTUDPMQV-SFHVURJKSA-N 1 0 402.491 3.807 50 30 HHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1cccnc1 ZINC000020135424 558337535 /nfs/dbraw/zinc/33/75/35/558337535.db2.gz QWXBHSZIKLACCW-LJQANCHMSA-N 1 0 413.905 3.655 50 30 HHEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccc(C)cc2)cc1C ZINC000024081142 558587732 /nfs/dbraw/zinc/58/77/32/558587732.db2.gz PPLUILXNHILXPD-JOCHJYFZSA-N 1 0 422.525 3.842 50 30 HHEARO Cc1ccc(N2C(=O)C[n+]3ccccc3[C@@H]2C(=O)Nc2c(C)cccc2C)c(C)c1 ZINC000004961964 559218011 /nfs/dbraw/zinc/21/80/11/559218011.db2.gz IBUSKXPJSVVFAE-XMMPIXPASA-O 1 0 400.502 3.934 50 30 HHEARO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](C[NH+]4CCN(c5ccc(C#N)cc5)CC4)[C@H]3C[C@H]12 ZINC000061999334 560565277 /nfs/dbraw/zinc/56/52/77/560565277.db2.gz NMKXSEUZYRAJBJ-DHWOPMESSA-N 1 0 419.569 3.994 50 30 biogenic HHEARO CCCOc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CC[NH+](C)C)cc1 ZINC000102495643 560812306 /nfs/dbraw/zinc/81/23/06/560812306.db2.gz PHIQDIDSQGGZKD-HOGKFDNTSA-N 1 0 422.525 3.767 50 30 HHEARO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccc(C)cc2)cc1 ZINC000102930920 560835411 /nfs/dbraw/zinc/83/54/11/560835411.db2.gz WHLWNRZGYAFWRF-HOGKFDNTSA-N 1 0 422.525 3.767 50 30 HHEARO COc1ccc([C@@H]2C/C(=N/O)[C@H](C)[C@@H](c3ccc(OC)c(OC)c3)[NH2+]2)cc1OC ZINC000103540673 560843056 /nfs/dbraw/zinc/84/30/56/560843056.db2.gz AWCKUYBPQYAMFK-KULXNZTLSA-N 1 0 400.475 3.963 50 30 HHEARO C[NH+](C)CCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@H]1c1cccc(F)c1 ZINC000020150212 568590677 /nfs/dbraw/zinc/59/06/77/568590677.db2.gz OPPSDIZZIJYYMK-HXUWFJFHSA-N 1 0 408.429 3.712 50 30 HHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@H]1c1cccs1 ZINC000020188402 568593299 /nfs/dbraw/zinc/59/32/99/568593299.db2.gz OKHOYBWEGHROIB-LJQANCHMSA-N 1 0 414.527 3.677 50 30 HHEARO CCCOc1cccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CC[NH+](C)C)c1 ZINC000020233966 568595497 /nfs/dbraw/zinc/59/54/97/568595497.db2.gz VLVOBQCJXCXMML-LJQANCHMSA-N 1 0 414.527 3.677 50 30 HHEARO COc1cccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccc(C(C)C)cc2)c1 ZINC000005799209 568734698 /nfs/dbraw/zinc/73/46/98/568734698.db2.gz XTYPAODAJHKMBR-MOBKVPTQSA-N 1 0 422.525 3.802 50 30 HHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@H]1c1ccccc1 ZINC000004311297 568960840 /nfs/dbraw/zinc/96/08/40/568960840.db2.gz OWDCYRWBYSFAGL-HOGKFDNTSA-N 1 0 422.525 3.767 50 30 HHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@H]1c1cccs1 ZINC000004312434 568961084 /nfs/dbraw/zinc/96/10/84/568961084.db2.gz MKUQWGZGVRPEMM-LFVOPCPISA-N 1 0 414.527 3.520 50 30 HHEARO COc1ccc(C(=O)[C@H]2CCC[N@H+](Cc3ccc(C#CC(C)(C)O)cc3)C2)c(OC)c1 ZINC000011753622 568992303 /nfs/dbraw/zinc/99/23/03/568992303.db2.gz XRRXOHDSMOCZHN-NRFANRHFSA-N 1 0 421.537 3.921 50 30 HHEARO CC(C)(O)C#Cc1ccc(C[NH+]2CCC3(C[C@H]3C(=O)NCc3cccs3)CC2)cc1 ZINC000014992794 569004152 /nfs/dbraw/zinc/00/41/52/569004152.db2.gz KYITYXRWSZYJEZ-QFIPXVFZSA-N 1 0 422.594 3.789 50 30 HHEARO C=CCOc1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2CCC[NH+](C)C)cc1 ZINC000002428105 569007427 /nfs/dbraw/zinc/00/74/27/569007427.db2.gz VVQGOXMRSUNUTM-QFIPXVFZSA-N 1 0 418.493 3.855 50 30 HHEARO C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccc(C)o2)cc1 ZINC000006187951 569029619 /nfs/dbraw/zinc/02/96/19/569029619.db2.gz ZVENKOMLDUDXOH-JBCNATCCSA-N 1 0 424.497 3.526 50 30 HHEARO CCC[N@@H+]1CC=C2C(N)=C(C(F)(F)F)C(C#N)(C#N)[C@@H](c3ccccc3C#N)[C@@H]2C1 ZINC000137096428 569050655 /nfs/dbraw/zinc/05/06/55/569050655.db2.gz UWBIQIDZAVDLNN-MSOLQXFVSA-N 1 0 411.431 3.732 50 30 HHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@@H]1c1ccccc1F ZINC000006785271 569121630 /nfs/dbraw/zinc/12/16/30/569121630.db2.gz CEMCPIHAEHYKQO-MRJHHRETSA-N 1 0 410.489 3.898 50 30 HHEARO CCCCCCCCC(=O)N[C@H](C[NH+]1CCCC1)[C@H](O)c1ccc2c(c1)OCCO2 ZINC000043130477 569283134 /nfs/dbraw/zinc/28/31/34/569283134.db2.gz JMNXWOFCUJJYEO-HYBUGGRVSA-N 1 0 418.578 3.822 50 30 HHEARO Cn1cc(C[N@@H+]2CCCC23CCN(c2ccc(C(F)(F)F)cn2)CC3)cc1C#N ZINC000072481072 569384279 /nfs/dbraw/zinc/38/42/79/569384279.db2.gz GSGATZDNLFKYQD-UHFFFAOYSA-N 1 0 403.452 3.946 50 30 HHEARO C=CCN1C(=O)N[C@@H](c2cccc(F)c2)C(C(=O)OCC)=C1C[N@@H+]1CCCC[C@H]1C ZINC000245328729 571225514 /nfs/dbraw/zinc/22/55/14/571225514.db2.gz PADIHIXFFWQPTL-IERDGZPVSA-N 1 0 415.509 3.770 50 30 HHEARO N#Cc1ccc(C[NH+]2CCC([C@H]3CCCCCN3C(=O)C3CCOCC3)CC2)cc1 ZINC000069778028 571244351 /nfs/dbraw/zinc/24/43/51/571244351.db2.gz NSJBDNCLNJTWMY-XMMPIXPASA-N 1 0 409.574 3.968 50 30 HHEARO COc1ccc(N[C@@H]2CCC[N@H+](Cc3ccc(C#CC(C)(C)O)s3)C2)cc1OC ZINC000012449490 962282649 /nfs/dbraw/zinc/28/26/49/962282649.db2.gz YOEKEMQHKDWLPS-GOSISDBHSA-N 1 0 414.571 3.964 50 30 HHEARO C=CCn1nc(C(=O)N(C)C)c2c1CC[C@@H]([NH2+]Cc1c(OC)ccc3ccccc31)C2 ZINC000014745889 962568038 /nfs/dbraw/zinc/56/80/38/962568038.db2.gz HEUFCNPZRHQEJO-GOSISDBHSA-N 1 0 418.541 3.580 50 30 HHEARO C=CCn1nc(C(=O)N2CCCCCC2)c2c1CC[C@@H]([NH2+]Cc1cccc(OC)c1)C2 ZINC000014755021 962569830 /nfs/dbraw/zinc/56/98/30/962569830.db2.gz QPUCXAGSJAJCGS-HXUWFJFHSA-N 1 0 422.573 3.741 50 30 HHEARO C=C(C)CC[C@H](C)[NH+]1CCC(Oc2cc(OC)ccc2C(=O)NCCOC)CC1 ZINC000012576866 518589007 /nfs/dbraw/zinc/58/90/07/518589007.db2.gz XDJBBGSJSRFRIR-SFHVURJKSA-N 1 0 404.551 3.659 50 30 HHEARO CC(C)(O)C#Cc1ccc(C[N@@H+]2CCC[C@H](Nc3ccc4c(c3)OCCO4)C2)s1 ZINC000039421121 519329796 /nfs/dbraw/zinc/32/97/96/519329796.db2.gz BGGDNSDWPMVNPC-SFHVURJKSA-N 1 0 412.555 3.718 50 30 HHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@H]1c1ccc(F)cc1 ZINC000006785168 520655026 /nfs/dbraw/zinc/65/50/26/520655026.db2.gz UVWTWBNDKBMVHP-SELCWUDQSA-N 1 0 402.491 3.651 50 30 HHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@H]1c1ccccn1 ZINC000020193040 520657020 /nfs/dbraw/zinc/65/70/20/520657020.db2.gz RLBADHPWVVNKAQ-OAQYLSRUSA-N 1 0 419.481 3.748 50 30 HHEARO CCOc1cccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2cccs2)c1 ZINC000019973845 521316742 /nfs/dbraw/zinc/31/67/42/521316742.db2.gz AQJPOHAECLADLA-IBGZPJMESA-N 1 0 414.527 3.677 50 30 HHEARO Cc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCC[NH+](C)C)o1 ZINC000019883775 558301869 /nfs/dbraw/zinc/30/18/69/558301869.db2.gz AQPOREWCWRWIMQ-GOSISDBHSA-N 1 0 402.878 3.771 50 30 HHEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccccc2)cc1C ZINC000019928621 558308865 /nfs/dbraw/zinc/30/88/65/558308865.db2.gz NWNCZQRAYCNSSL-OAQYLSRUSA-N 1 0 408.498 3.534 50 30 HHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@H]1c1ccc(C)o1 ZINC000019938575 558312856 /nfs/dbraw/zinc/31/28/56/558312856.db2.gz BXFFEJNHKXGAEO-LJQANCHMSA-N 1 0 400.450 3.647 50 30 HHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2cccc(OC)c2)[C@@H]1c1cccs1 ZINC000019973941 558317146 /nfs/dbraw/zinc/31/71/46/558317146.db2.gz FMAGAGXPUZYWHI-IBGZPJMESA-N 1 0 414.527 3.677 50 30 HHEARO C=CCOc1cccc([C@@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCC[NH+](C)C)c1 ZINC000013003410 558501289 /nfs/dbraw/zinc/50/12/89/558501289.db2.gz BHVUUHASJQFJBT-OAQYLSRUSA-N 1 0 424.497 3.683 50 30 HHEARO C[NH+](C)CCN1C(=O)C(O)=C(C(=O)c2ccco2)[C@@H]1c1ccc(Cl)c(Cl)c1 ZINC000013571259 558542043 /nfs/dbraw/zinc/54/20/43/558542043.db2.gz WBBQEUBJEMDAIG-INIZCTEOSA-N 1 0 409.269 3.726 50 30 HHEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2cccs2)c(C)c1 ZINC000017720279 558827787 /nfs/dbraw/zinc/82/77/87/558827787.db2.gz HRNAFQWHAMKXKJ-IBGZPJMESA-N 1 0 414.527 3.595 50 30 HHEARO C[NH+](C)CCCN1C(=O)C(O)=C(C(=O)c2c[nH]c3ccccc23)[C@@H]1c1ccccc1 ZINC000013722934 558859178 /nfs/dbraw/zinc/85/91/78/558859178.db2.gz GTBNPFYKLZGQDX-NRFANRHFSA-N 1 0 403.482 3.698 50 30 HHEARO CCc1cc(N(C)C2CC[NH+](C[C@@H]3CCOC3)CC2)n2c3ccccc3nc2c1C#N ZINC000072301765 559120903 /nfs/dbraw/zinc/12/09/03/559120903.db2.gz DLWKJNROSNCABD-SFHVURJKSA-N 1 0 417.557 3.859 50 30 HHEARO C=CC[N+](C)(C)CCN1C(=O)[C@H]2[C@@H](C1=O)[C@@H](c1ccccc1)C=C[C@H]2c1ccccc1 ZINC000100771360 559265236 /nfs/dbraw/zinc/26/52/36/559265236.db2.gz RITVWLKAXUJITM-UCDDGIFISA-N 1 0 415.557 3.987 50 30 HHEARO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccco2)cc1 ZINC000018066561 560774467 /nfs/dbraw/zinc/77/44/67/560774467.db2.gz BHNURPDMYGDKNO-HXUWFJFHSA-N 1 0 412.486 3.598 50 30 HHEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccccc2)c(C)c1 ZINC000018151802 560780030 /nfs/dbraw/zinc/78/00/30/560780030.db2.gz RMLAEOJRFACXDP-OAQYLSRUSA-N 1 0 408.498 3.534 50 30 HHEARO CCCOc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CC[NH+](C)C)cc1 ZINC000102495650 560812269 /nfs/dbraw/zinc/81/22/69/560812269.db2.gz PHIQDIDSQGGZKD-MOBKVPTQSA-N 1 0 422.525 3.767 50 30 HHEARO CCOc1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCC[NH+](C)C)cc1 ZINC000102729630 560822262 /nfs/dbraw/zinc/82/22/62/560822262.db2.gz SQEJXHDTOOUEBG-WOOAAIBNSA-N 1 0 414.527 3.520 50 30 HHEARO C=CCOc1ccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CC[NH+](CC)CC)cc1 ZINC000020265134 568596465 /nfs/dbraw/zinc/59/64/65/568596465.db2.gz CDWSKPPKDGXOCT-NRFANRHFSA-N 1 0 424.497 3.765 50 30 HHEARO O=C(C[n+]1ccc(Cc2ccc([N+](=O)[O-])cc2)cc1)Nc1ccc(OC(F)F)cc1 ZINC000003301978 568876801 /nfs/dbraw/zinc/87/68/01/568876801.db2.gz ZVWWDGNOMFMFIV-UHFFFAOYSA-O 1 0 414.388 3.713 50 30 HHEARO C=C(Cl)Cn1c2cc(OC)c(OC)cc2cc(C[NH2+][C@@H]2CCOC(C)(C)C2)c1=O ZINC000012157053 568993611 /nfs/dbraw/zinc/99/36/11/568993611.db2.gz LVOKTLUCSIMVNS-QGZVFWFLSA-N 1 0 420.937 3.818 50 30 HHEARO CN(C(=O)c1cccc(C#CC(C)(C)O)c1)[C@@H]1CCC[N@H+](CCc2ccccc2)C1 ZINC000015063444 569004450 /nfs/dbraw/zinc/00/44/50/569004450.db2.gz PCXHMUYZSZBHMS-XMMPIXPASA-N 1 0 404.554 3.588 50 30 HHEARO Cc1ccc(C)c(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccccc2F)c1 ZINC000019864135 569007983 /nfs/dbraw/zinc/00/79/83/569007983.db2.gz PVTPFFHKLYSDDO-NRFANRHFSA-N 1 0 410.489 3.973 50 30 HHEARO C[N+](C)(C)CC(=O)Nc1ccc(Br)cc1C(=O)c1ccccc1Cl ZINC000001885187 569056923 /nfs/dbraw/zinc/05/69/23/569056923.db2.gz GHNKRRRLBVSGTO-UHFFFAOYSA-O 1 0 410.719 3.978 50 30 HHEARO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2cccs2)cc1 ZINC000017146096 569275598 /nfs/dbraw/zinc/27/55/98/569275598.db2.gz LFMKVOHZPPHUAC-IBGZPJMESA-N 1 0 414.527 3.677 50 30 HHEARO C[N@@H+]1CCc2nc(SCC(=O)Nc3ccc(OC(F)(F)F)cc3)c(C#N)cc2C1 ZINC000013401814 569413376 /nfs/dbraw/zinc/41/33/76/569413376.db2.gz XLQQQYONIFSURF-UHFFFAOYSA-N 1 0 422.432 3.571 50 30 HHEARO COC(=O)c1c(F)cc(C#N)cc1NCc1ccc(C[N@H+]2C[C@@H](C)O[C@@H](C)C2)cc1 ZINC000079057976 569426029 /nfs/dbraw/zinc/42/60/29/569426029.db2.gz VKBOMHAOOBYDFY-IYBDPMFKSA-N 1 0 411.477 3.705 50 30 HHEARO CC(C)(O)C#Cc1ccc(C[N@@H+]2CCC[C@@H](Nc3ccc4c(c3)OCCO4)C2)cc1 ZINC000011821471 962199420 /nfs/dbraw/zinc/19/94/20/962199420.db2.gz ZJCPWKOUEFSKKQ-JOCHJYFZSA-N 1 0 406.526 3.657 50 30 HHEARO C=C(C)CNC(=O)c1cc(N2CC[NH+](Cc3ccccc3)CC2)nc2ccccc21 ZINC000023313012 518606248 /nfs/dbraw/zinc/60/62/48/518606248.db2.gz FQSFLNMMZZRVAP-UHFFFAOYSA-N 1 0 400.526 3.863 50 30 HHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@H]1c1ccco1 ZINC000102875272 520649598 /nfs/dbraw/zinc/64/95/98/520649598.db2.gz XGKGCWHQLGFXJV-YDJIHCHBSA-N 1 0 408.454 3.789 50 30 HHEARO CN(C)c1ccc([C@H]2C3=C(CCCC3=O)NC3=[NH+][C@@H](c4ccccc4Cl)NN32)cc1 ZINC000032818808 522249551 /nfs/dbraw/zinc/24/95/51/522249551.db2.gz OULVUZNVEYEONB-FCHUYYIVSA-N 1 0 421.932 3.932 50 30 HHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000019771571 558279991 /nfs/dbraw/zinc/27/99/91/558279991.db2.gz LAFHBRMEQCPNBT-HXUWFJFHSA-N 1 0 423.469 3.515 50 30 HHEARO CCOc1cccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccc(C)o2)c1 ZINC000019973852 558316779 /nfs/dbraw/zinc/31/67/79/558316779.db2.gz LUBXFMVKTWLSCN-HXUWFJFHSA-N 1 0 412.486 3.517 50 30 HHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1ccccn1 ZINC000020191843 558344521 /nfs/dbraw/zinc/34/45/21/558344521.db2.gz MLQNLZGLUQDCGN-LJQANCHMSA-N 1 0 413.905 3.655 50 30 HHEARO C=CCn1c(SC[C@H](O)C[NH+](CC)CC)nc2sc3c(c2c1=O)CCCCC3 ZINC000011021355 558677550 /nfs/dbraw/zinc/67/75/50/558677550.db2.gz JDOQAWFAVYDIML-OAHLLOKOSA-N 1 0 421.632 3.708 50 30 HHEARO C#CC[NH+]1CCC(C(=O)N(Cc2ccc(C)s2)c2ccc3c(c2)OCCO3)CC1 ZINC000072277307 558703258 /nfs/dbraw/zinc/70/32/58/558703258.db2.gz OGCRDAFUDYAATJ-UHFFFAOYSA-N 1 0 410.539 3.706 50 30 HHEARO CCC[N@H+](C)C[C@@H]1CCN([C@@H](C)C(=O)Nc2sc3c(c2C#N)CCCCC3)C1 ZINC000072308818 558771331 /nfs/dbraw/zinc/77/13/31/558771331.db2.gz HOBKPAAZXPEGQH-IRXDYDNUSA-N 1 0 402.608 3.879 50 30 HHEARO C[NH+](C)CCCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@@H]1c1ccc(Cl)cc1 ZINC000019582297 558937347 /nfs/dbraw/zinc/93/73/47/558937347.db2.gz XRIBDQQGQBHQDT-KRWDZBQOSA-N 1 0 404.919 3.932 50 30 HHEARO CC(C)[C@H]([NH2+]CC(=O)Nc1sc2c(c1C#N)CCC2)c1ccc2c(c1)OCCO2 ZINC000014124382 559152483 /nfs/dbraw/zinc/15/24/83/559152483.db2.gz XNVIGPDLVRMEDP-NRFANRHFSA-N 1 0 411.527 3.805 50 30 HHEARO C[C@]1(C(=O)Nc2ccc(Cl)cc2)c2cccc[n+]2CC(=O)N1c1ccc(F)cc1 ZINC000005006316 559227361 /nfs/dbraw/zinc/22/73/61/559227361.db2.gz QHNZQQZRYMTXLO-JOCHJYFZSA-O 1 0 410.856 3.667 50 30 HHEARO CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccccc2)cc1 ZINC000017730256 560724300 /nfs/dbraw/zinc/72/43/00/560724300.db2.gz RNALGIHSQVOLQF-OAQYLSRUSA-N 1 0 408.498 3.614 50 30 HHEARO Cc1ccc(NC2=NC(=[NH2+])NC(=CC(=O)CSc3ccc(Cl)cc3)N2)c(C)c1 ZINC000018194941 560782324 /nfs/dbraw/zinc/78/23/24/560782324.db2.gz OTCKRXMQRPXWLR-ZDLGFXPLSA-N 1 0 413.934 3.845 50 30 HHEARO CC(C)c1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CC[NH+](C)C)cc1 ZINC000102932110 560835541 /nfs/dbraw/zinc/83/55/41/560835541.db2.gz AYBQUROSPJFBDR-JBCNATCCSA-N 1 0 410.489 3.932 50 30 HHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccc(OC)cc1 ZINC000020065835 568587187 /nfs/dbraw/zinc/58/71/87/568587187.db2.gz RVFVSUJONUYXQZ-NRFANRHFSA-N 1 0 408.498 3.615 50 30 HHEARO CCOc1ccc(N2C(=O)C[n+]3ccccc3[C@@H]2C(=O)Nc2ccc(Cl)cc2)cc1 ZINC000020116504 568589398 /nfs/dbraw/zinc/58/93/98/568589398.db2.gz DWVCEGPEIWSYFX-JOCHJYFZSA-O 1 0 422.892 3.753 50 30 HHEARO C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccc(C)o2)cc1 ZINC000020230071 568595167 /nfs/dbraw/zinc/59/51/67/568595167.db2.gz DBQKQSBQUQQWDT-OAQYLSRUSA-N 1 0 424.497 3.683 50 30 HHEARO COc1cccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccc(C(C)C)cc2)c1 ZINC000020231985 568595480 /nfs/dbraw/zinc/59/54/80/568595480.db2.gz NSEJRDXFMVDGJM-JOCHJYFZSA-N 1 0 422.525 3.959 50 30 HHEARO CC[NH+](CC)CC1CCN(CC(=O)Nc2sc3c(c2C#N)CCCCC3)CC1 ZINC000058296479 568909154 /nfs/dbraw/zinc/90/91/54/568909154.db2.gz INLDDEXLIGTWHQ-UHFFFAOYSA-N 1 0 402.608 3.881 50 30 HHEARO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccc(C)o2)cc1 ZINC000004312365 568961089 /nfs/dbraw/zinc/96/10/89/568961089.db2.gz JWBGMUTWTLXVCR-HXUWFJFHSA-N 1 0 412.486 3.517 50 30 HHEARO C=C(C)[C@@H]1CC=C(C[NH+]2CCC3(CC[C@@H](CNC(=O)C4CCOCC4)O3)CC2)CC1 ZINC000011788359 568992281 /nfs/dbraw/zinc/99/22/81/568992281.db2.gz JTXBUNKAQLIIHS-GGAORHGYSA-N 1 0 416.606 3.845 50 30 HHEARO C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccc(C)o2)cc1 ZINC000006187955 569029624 /nfs/dbraw/zinc/02/96/24/569029624.db2.gz ZVENKOMLDUDXOH-MRJHHRETSA-N 1 0 424.497 3.526 50 30 HHEARO C[NH+](C)CCCN1C(=O)C(O)=C(C(=O)c2ccncc2)[C@H]1c1ccc(C(C)(C)C)cc1 ZINC000006620461 569074885 /nfs/dbraw/zinc/07/48/85/569074885.db2.gz PCRJGUIXOBZLAD-JBCNATCCSA-N 1 0 421.541 3.753 50 30 HHEARO CCCOc1cccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CC[NH+](C)C)c1 ZINC000006783497 569120745 /nfs/dbraw/zinc/12/07/45/569120745.db2.gz DZCBEYDODVXOKW-WOOAAIBNSA-N 1 0 414.527 3.520 50 30 HHEARO CC(=O)c1ccc(-n2cc[n+]([C@H](C)C(=O)Nc3ccc(C(=O)OC(C)C)cc3)c2)cc1 ZINC000048275225 518297407 /nfs/dbraw/zinc/29/74/07/518297407.db2.gz CHYMMOBHXUCEQO-QGZVFWFLSA-O 1 0 420.489 3.732 50 30 HHEARO C=CCN1C(=O)N[C@@H](c2cccc(F)c2)C(C(=O)OCC)=C1C[N@@H+]1CCCC[C@@H]1C ZINC000035991777 518838891 /nfs/dbraw/zinc/83/88/91/518838891.db2.gz PADIHIXFFWQPTL-KKSFZXQISA-N 1 0 415.509 3.770 50 30 HHEARO C=CCN1C(=O)N[C@H](c2ccc(C)cc2)C(C(=O)OCC)=C1C[NH+]1CCC(C)CC1 ZINC000035991796 518840675 /nfs/dbraw/zinc/84/06/75/518840675.db2.gz IVKMOBNDTMHWLJ-JOCHJYFZSA-N 1 0 411.546 3.796 50 30 HHEARO C=CCOC[C@@H](O)C[N@H+](Cc1c(-c2ccccc2)noc1N1CCCC1)CC(C)C ZINC000036149186 518986994 /nfs/dbraw/zinc/98/69/94/518986994.db2.gz WGDCRAANSJOHNX-NRFANRHFSA-N 1 0 413.562 3.963 50 30 HHEARO C=CCn1c(CC[NH+]2CCCCC2)nnc1Sc1c(C)c2ccccc2[nH]c1=O ZINC000032925382 519177448 /nfs/dbraw/zinc/17/74/48/519177448.db2.gz SXCVHBBYWWMBSE-UHFFFAOYSA-N 1 0 409.559 3.794 50 30 HHEARO CC(C)(O)C#Cc1ccc(C[N@@H+]2CCC[C@@H](Nc3ccc4c(c3)OCCO4)C2)s1 ZINC000039421122 519330358 /nfs/dbraw/zinc/33/03/58/519330358.db2.gz BGGDNSDWPMVNPC-GOSISDBHSA-N 1 0 412.555 3.718 50 30 HHEARO C[NH+](C)CCCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@@H]1c1ccccc1 ZINC000006787119 524054137 /nfs/dbraw/zinc/05/41/37/524054137.db2.gz LMXCBADXRACXKY-MRJHHRETSA-N 1 0 404.466 3.806 50 30 HHEARO C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccccc2)cc1 ZINC000019938547 558312871 /nfs/dbraw/zinc/31/28/71/558312871.db2.gz RCICREQAZZWWCW-QFIPXVFZSA-N 1 0 420.509 3.781 50 30 HHEARO CCCOc1cccc([C@@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CC[NH+](C)C)c1 ZINC000019999657 558317896 /nfs/dbraw/zinc/31/78/96/558317896.db2.gz XREPAUXCJSHLPN-HXUWFJFHSA-N 1 0 412.486 3.517 50 30 HHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@H]1c1ccccc1 ZINC000020130089 558336990 /nfs/dbraw/zinc/33/69/90/558336990.db2.gz KNNPLZDXYHLTHQ-JOCHJYFZSA-N 1 0 422.525 3.924 50 30 HHEARO C[NH+](C)CCCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@H]1c1ccccc1 ZINC000020133498 558337542 /nfs/dbraw/zinc/33/75/42/558337542.db2.gz KCBFBWRFVMJJLT-OAQYLSRUSA-N 1 0 404.466 3.963 50 30 HHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@@H]1c1ccccn1 ZINC000020193038 558344811 /nfs/dbraw/zinc/34/48/11/558344811.db2.gz RLBADHPWVVNKAQ-NRFANRHFSA-N 1 0 419.481 3.748 50 30 HHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@H]1c1ccco1 ZINC000013127721 558519293 /nfs/dbraw/zinc/51/92/93/558519293.db2.gz HKDCAIHTARQGDD-HXUWFJFHSA-N 1 0 412.486 3.598 50 30 HHEARO C=C(C)C[N@@H+](CC)[C@H]1CCc2c(sc3ncn(CCc4ccccn4)c(=O)c32)C1 ZINC000299780034 558841668 /nfs/dbraw/zinc/84/16/68/558841668.db2.gz BBFDVZPBGTUKTA-SFHVURJKSA-N 1 0 408.571 3.851 50 30 HHEARO CCc1ccc([C@H]2C(C(=O)c3ccc(OC)c(C)c3)=C(O)C(=O)N2CC[NH+](C)C)cc1 ZINC000005576354 560624497 /nfs/dbraw/zinc/62/44/97/560624497.db2.gz CYJQNNARXSIVKS-MOBKVPTQSA-N 1 0 422.525 3.549 50 30 HHEARO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccco2)cc1 ZINC000018060496 560774180 /nfs/dbraw/zinc/77/41/80/560774180.db2.gz BHNURPDMYGDKNO-FQEVSTJZSA-N 1 0 412.486 3.598 50 30 HHEARO O=C(C1=C(O)C(=O)N(CCCn2ccnc2)[C@@H]1c1ccc(F)cc1)c1ccc(F)cc1 ZINC000102874010 560830289 /nfs/dbraw/zinc/83/02/89/560830289.db2.gz YBJHWQSHNYAAFC-YDJIHCHBSA-N 1 0 423.419 3.673 50 30 HHEARO CCC[N@H+](C)C[C@@H]1CCN([C@H](C)C(=O)Nc2sc3c(c2C#N)CCCCC3)C1 ZINC000106922519 560894377 /nfs/dbraw/zinc/89/43/77/560894377.db2.gz HOBKPAAZXPEGQH-SJORKVTESA-N 1 0 402.608 3.879 50 30 HHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2cccc(OC)c2)[C@@H]1c1ccco1 ZINC000020134234 568589846 /nfs/dbraw/zinc/58/98/46/568589846.db2.gz SXGRIDCWMODLTD-FQEVSTJZSA-N 1 0 412.486 3.598 50 30 HHEARO COc1cccc2cc(C(=O)C3=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]3c3ccco3)oc21 ZINC000020219426 568594980 /nfs/dbraw/zinc/59/49/80/568594980.db2.gz XYWRGUTVPXKZIH-LJQANCHMSA-N 1 0 424.453 3.564 50 30 HHEARO Cc1ccc([C@H](C)NC(=O)CON=C(N)c2cccc(C[NH+]3CCCCC3)c2)cc1C ZINC000058005292 568874695 /nfs/dbraw/zinc/87/46/95/568874695.db2.gz XYIZVDYLIZDBTK-FQEVSTJZSA-N 1 0 422.573 3.804 50 30 HHEARO C[C@]12CCC[C@]3(CO3)[C@H]1C[C@H]1[C@@H](C2)OC(=O)[C@@H]1C[NH2+]CCc1c[nH]c2ccccc12 ZINC000004085120 568940128 /nfs/dbraw/zinc/94/01/28/568940128.db2.gz QKDHNIHOHJXFFG-JGEAXALOSA-N 1 0 408.542 3.827 50 30 biogenic HHEARO OCCC#Cc1ccc(C[NH2+][C@H]2CCCN(c3ccc(C(F)(F)F)cn3)C2)cc1 ZINC000012713264 568996491 /nfs/dbraw/zinc/99/64/91/568996491.db2.gz OOFJDSZARPYKBO-FQEVSTJZSA-N 1 0 403.448 3.593 50 30 HHEARO CCCOc1cccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CC[NH+](C)C)c1 ZINC000006783490 569120784 /nfs/dbraw/zinc/12/07/84/569120784.db2.gz DZCBEYDODVXOKW-LFVOPCPISA-N 1 0 414.527 3.520 50 30 HHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@H]1c1ccc(OC)cc1 ZINC000006785173 569121553 /nfs/dbraw/zinc/12/15/53/569121553.db2.gz XHUCOGYRQIIGIX-LFVOPCPISA-N 1 0 414.527 3.520 50 30 HHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@H]1c1ccccc1F ZINC000006785137 569121585 /nfs/dbraw/zinc/12/15/85/569121585.db2.gz CEMCPIHAEHYKQO-JBCNATCCSA-N 1 0 410.489 3.898 50 30 HHEARO C=CC[N+](C)(C)CCN1C(=O)[C@H]2[C@@H](C1=O)[C@H](c1ccccc1)C=C[C@H]2c1ccccc1 ZINC000195311558 569309984 /nfs/dbraw/zinc/30/99/84/569309984.db2.gz RITVWLKAXUJITM-OJJQZRKESA-N 1 0 415.557 3.987 50 30 HHEARO C[C@]12CCC[C@]3(CO3)[C@@H]1C[C@@H]1[C@H](C[NH2+]CCc3c[nH]c4ccccc34)C(=O)O[C@@H]1C2 ZINC000082051848 569403185 /nfs/dbraw/zinc/40/31/85/569403185.db2.gz QKDHNIHOHJXFFG-XNEWUMFUSA-N 1 0 408.542 3.827 50 30 biogenic HHEARO C[NH+](C)CCN(Cc1ccc(C#N)cc1)C(=O)c1cc(Br)ccc1F ZINC000040108349 571168057 /nfs/dbraw/zinc/16/80/57/571168057.db2.gz KBKHFWFYCIWWCU-UHFFFAOYSA-N 1 0 404.283 3.664 50 30 HHEARO C[NH+](C)[C@@H](CNC(=O)C(=O)Nc1cc(Cl)ccc1C#N)c1cccc2ccccc21 ZINC000010333649 571300627 /nfs/dbraw/zinc/30/06/27/571300627.db2.gz SVCWEGNXJHCTQR-NRFANRHFSA-N 1 0 420.900 3.722 50 30 HHEARO C=CCSc1nnc([C@H]2CCC[N@@H+](Cc3ccc(OC)c(OCC)c3)C2)n1C ZINC000014982768 962617599 /nfs/dbraw/zinc/61/75/99/962617599.db2.gz XYZOEAPEJWYBBG-KRWDZBQOSA-N 1 0 402.564 3.880 50 30 HHEARO N#CCc1ccc(NC(=O)c2cnn(-c3cccc(F)c3)c2C2CC[NH2+]CC2)cc1 ZINC000007000442 526485066 /nfs/dbraw/zinc/48/50/66/526485066.db2.gz FXBUVZHETCKMAK-UHFFFAOYSA-N 1 0 403.461 3.797 50 30 HHEARO COc1ccc(-c2cc[n+](CC(=O)c3ccc(Br)cc3)cn2)cc1OC ZINC000005670970 557667566 /nfs/dbraw/zinc/66/75/66/557667566.db2.gz WEQIAISQPRWZGT-UHFFFAOYSA-N 1 0 414.279 3.699 50 30 HHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@H]1c1ccc(F)cc1 ZINC000020171746 558343491 /nfs/dbraw/zinc/34/34/91/558343491.db2.gz VPKNCYJQZFMPOO-GOSISDBHSA-N 1 0 402.491 3.807 50 30 HHEARO CCOC(=O)c1ccccc1NC(=O)C[n+]1cc(-c2ccc(C)cc2)n2c1CCC2 ZINC000013777929 558592651 /nfs/dbraw/zinc/59/26/51/558592651.db2.gz OXQKCBQWVKIXGC-UHFFFAOYSA-O 1 0 404.490 3.513 50 30 HHEARO COc1ccc(C)cc1N1C(=O)C[n+]2ccccc2[C@@H]1C(=O)Nc1c(C)cccc1C ZINC000005006389 559227448 /nfs/dbraw/zinc/22/74/48/559227448.db2.gz IUVJEGIGJPMIHO-XMMPIXPASA-O 1 0 416.501 3.635 50 30 HHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccccc1F ZINC000005564192 560615636 /nfs/dbraw/zinc/61/56/36/560615636.db2.gz HEWOZZOBWZQTBM-JBCNATCCSA-N 1 0 410.489 3.979 50 30 HHEARO C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccc(C)cc2)cc1 ZINC000101287335 560790740 /nfs/dbraw/zinc/79/07/40/560790740.db2.gz FEQQIALMRFICIT-HOGKFDNTSA-N 1 0 420.509 3.543 50 30 HHEARO COc1ccc([C@@H]2[NH2+][C@H](c3ccc(OC)c(OC)c3)C/C(=N/O)[C@@H]2C)cc1OC ZINC000101390065 560794153 /nfs/dbraw/zinc/79/41/53/560794153.db2.gz AWCKUYBPQYAMFK-SEKUFUNASA-N 1 0 400.475 3.963 50 30 HHEARO CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccccc2)cc1 ZINC000102705320 560820470 /nfs/dbraw/zinc/82/04/70/560820470.db2.gz DGWFPNGYWHSETL-HOGKFDNTSA-N 1 0 422.525 3.847 50 30 HHEARO C[NH+](C)CCN1C(=O)C(O)=C(C(=O)c2ccco2)[C@@H]1c1ccc(Cl)c(Cl)c1 ZINC000104227511 560849904 /nfs/dbraw/zinc/84/99/04/560849904.db2.gz OTOCLBHSHOJRLH-UYTDBDHRSA-N 1 0 409.269 3.570 50 30 HHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@H]1c1ccc(C)cc1 ZINC000020171502 568592512 /nfs/dbraw/zinc/59/25/12/568592512.db2.gz LQTGBYRXOJHDFC-JOCHJYFZSA-N 1 0 422.525 3.924 50 30 HHEARO O=C(c1ccccn1)N1CCC2(CC1)Nc1cccnc1[NH+]=C2NCc1ccccc1 ZINC000096309699 568673920 /nfs/dbraw/zinc/67/39/20/568673920.db2.gz XDOGIZPSTJVLLV-UHFFFAOYSA-N 1 0 412.497 3.588 50 30 HHEARO COc1cccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccc(C(C)C)cc2)c1 ZINC000005799199 568734742 /nfs/dbraw/zinc/73/47/42/568734742.db2.gz XTYPAODAJHKMBR-HOGKFDNTSA-N 1 0 422.525 3.802 50 30 HHEARO COc1ccc(-c2nc(C#N)c(NC[C@@H](c3ccc(OC)c(OC)c3)[NH+](C)C)o2)cc1 ZINC000027991333 568775734 /nfs/dbraw/zinc/77/57/34/568775734.db2.gz YUYJQRBVQVZKGX-IBGZPJMESA-N 1 0 422.485 3.954 50 30 HHEARO C[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[NH2+]CCc4c[nH]c5ccccc45)[C@H]3[C@@H]3O[C@]312 ZINC000004085281 568940196 /nfs/dbraw/zinc/94/01/96/568940196.db2.gz COACIYPSALVTGG-LFZASTPCSA-N 1 0 408.542 3.825 50 30 biogenic HHEARO C[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[NH2+]CCc4c[nH]c5ccccc45)[C@H]3[C@H]3O[C@@]312 ZINC000004085282 568940214 /nfs/dbraw/zinc/94/02/14/568940214.db2.gz COACIYPSALVTGG-GPDQHYHESA-N 1 0 408.542 3.825 50 30 biogenic HHEARO COc1ccc(C(=O)[C@@H]2CCC[N@H+](Cc3ccc(C#CC(C)(C)O)cc3)C2)c(OC)c1 ZINC000011753621 568992242 /nfs/dbraw/zinc/99/22/42/568992242.db2.gz XRRXOHDSMOCZHN-OAQYLSRUSA-N 1 0 421.537 3.921 50 30 HHEARO N#Cc1ccccc1-n1nnnc1C1([NH2+]Cc2ccccc2)C2CC3CC(C2)CC1C3 ZINC000035170823 569001680 /nfs/dbraw/zinc/00/16/80/569001680.db2.gz DXSYTJQYZUWKDA-UHFFFAOYSA-N 1 0 410.525 3.975 50 30 HHEARO CO[C@H]1[C@H](NC(=O)C(C)C)c2ccccc2C12CC[NH+](CC#Cc1ccccc1)CC2 ZINC000014883482 569003849 /nfs/dbraw/zinc/00/38/49/569003849.db2.gz VSLLCGLBOZKNNG-RPBOFIJWSA-N 1 0 416.565 3.914 50 30 HHEARO CN(C(=O)c1cccc(C#CC(C)(C)O)c1)[C@H]1CCC[N@H+](CCc2ccccc2)C1 ZINC000015063445 569004353 /nfs/dbraw/zinc/00/43/53/569004353.db2.gz PCXHMUYZSZBHMS-DEOSSOPVSA-N 1 0 404.554 3.588 50 30 HHEARO Fc1ccccc1CN1CCC[C@H]([NH2+]Cc2ccc(C#Cc3cncnc3)cc2)C1 ZINC000019835539 569018541 /nfs/dbraw/zinc/01/85/41/569018541.db2.gz DRNSGMVLVCFELV-DEOSSOPVSA-N 1 0 400.501 3.770 50 30 HHEARO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2cccs2)cc1 ZINC000013208365 569410294 /nfs/dbraw/zinc/41/02/94/569410294.db2.gz LFMKVOHZPPHUAC-LJQANCHMSA-N 1 0 414.527 3.677 50 30 HHEARO CC(C)(C)c1cc[n+](CC(=O)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)cc1 ZINC000003371142 132265501 /nfs/dbraw/zinc/26/55/01/132265501.db2.gz YRZTUMSBPQNKLX-UHFFFAOYSA-O 1 0 422.471 3.766 50 30 HHEARO C(#Cc1cncnc1)c1ccc(C[NH2+][C@H]2CCCN(C3Cc4ccccc4C3)C2)cc1 ZINC000022852955 518368633 /nfs/dbraw/zinc/36/86/33/518368633.db2.gz YWJUNLFNQNZWHG-SANMLTNESA-N 1 0 408.549 3.598 50 30 HHEARO C=CCOC[C@@H](O)C[N@@H+](Cc1cccc(Cl)c1)C[C@@H]1CC(c2ccccc2)=NO1 ZINC000036147182 518989799 /nfs/dbraw/zinc/98/97/99/518989799.db2.gz JRECSVGSSQHFRA-VXKWHMMOSA-N 1 0 414.933 3.899 50 30 HHEARO C=CCn1c(CC[NH+]2CCCCC2)nnc1SCC(=O)Nc1ccc(CC)cc1 ZINC000032776972 519176409 /nfs/dbraw/zinc/17/64/09/519176409.db2.gz OVNZYKAUGKQRCZ-UHFFFAOYSA-N 1 0 413.591 3.786 50 30 HHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(C)o2)[C@H]1c1ccc(F)cc1 ZINC000006785052 520598075 /nfs/dbraw/zinc/59/80/75/520598075.db2.gz NALQEPVYPFVHNN-YDJIHCHBSA-N 1 0 414.477 3.881 50 30 HHEARO N#CCc1ccc(OC[C@H](O)C[NH+]2CCC(c3nc4ccccc4s3)CC2)cc1 ZINC000032738537 526486421 /nfs/dbraw/zinc/48/64/21/526486421.db2.gz UEUAKHOGGINMET-LJQANCHMSA-N 1 0 407.539 3.982 50 30 HHEARO [NH2+]=C(Nc1ccccc1)Nc1nc(CSc2nc3ccccc3s2)cc(=O)[nH]1 ZINC000002213346 557327295 /nfs/dbraw/zinc/32/72/95/557327295.db2.gz ZSZFVJHRWWKQFQ-UHFFFAOYSA-N 1 0 408.512 3.730 50 30 HHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@H]1c1ccccc1OC ZINC000020135636 558337432 /nfs/dbraw/zinc/33/74/32/558337432.db2.gz IVMLKAHUIIRWIC-LJQANCHMSA-N 1 0 414.527 3.677 50 30 HHEARO COc1ccc(NC(=O)C[n+]2cc(-c3ccc(Cl)cc3)n3c2CCC3)c(OC)c1 ZINC000013770945 558591846 /nfs/dbraw/zinc/59/18/46/558591846.db2.gz FOLPDQNELGRRJC-UHFFFAOYSA-O 1 0 412.897 3.698 50 30 HHEARO C#CC[NH+]1CCC(C(=O)Nc2scc(-c3cccs3)c2C(=O)OCC)CC1 ZINC000072277298 558703221 /nfs/dbraw/zinc/70/32/21/558703221.db2.gz YYNNOJGRMRNLOV-UHFFFAOYSA-N 1 0 402.541 3.937 50 30 HHEARO CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccco2)cc1 ZINC000017056803 558813332 /nfs/dbraw/zinc/81/33/32/558813332.db2.gz ROHQRMCIXRIBNX-HXUWFJFHSA-N 1 0 412.486 3.597 50 30 HHEARO CCOc1ccc(N2C(=O)C[n+]3ccccc3[C@@H]2C(=O)Nc2c(C)cccc2C)cc1 ZINC000004961954 559218005 /nfs/dbraw/zinc/21/80/05/559218005.db2.gz FOUPDEHJQXGTJH-XMMPIXPASA-O 1 0 416.501 3.716 50 30 HHEARO Cc1cccc(N2C(=O)C[n+]3ccccc3[C@H]2C(=O)Nc2c(C)cccc2C)c1C ZINC000005006370 559227331 /nfs/dbraw/zinc/22/73/31/559227331.db2.gz BAHYYPUPWJUXBP-DEOSSOPVSA-O 1 0 400.502 3.934 50 30 HHEARO C[C@@]1(C(=O)Nc2ccc(Cl)cc2)c2cccc[n+]2CC(=O)N1c1ccc(F)cc1 ZINC000005006320 559227346 /nfs/dbraw/zinc/22/73/46/559227346.db2.gz QHNZQQZRYMTXLO-QFIPXVFZSA-O 1 0 410.856 3.667 50 30 HHEARO Cc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccc(OC(C)C)cc2)o1 ZINC000018115874 560776150 /nfs/dbraw/zinc/77/61/50/560776150.db2.gz BSCLKRALXPBAIA-HXUWFJFHSA-N 1 0 412.486 3.515 50 30 HHEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2cccs2)cc1Cl ZINC000020233945 568595469 /nfs/dbraw/zinc/59/54/69/568595469.db2.gz BGZHNOSXFNRKRP-KRWDZBQOSA-N 1 0 420.918 3.550 50 30 HHEARO N#Cc1cccc(C[N@@H+]2CCC[C@H](C(=O)Nc3ccc(Br)cn3)C2)c1F ZINC000095454782 568616358 /nfs/dbraw/zinc/61/63/58/568616358.db2.gz HJEXMOLOVNGSSC-HNNXBMFYSA-N 1 0 417.282 3.706 50 30 HHEARO C[C@H]1C[N@H+](CCOc2ccc(CCNC(=O)c3cccc(CC#N)c3)cc2)C[C@H]1C ZINC000095460661 568620224 /nfs/dbraw/zinc/62/02/24/568620224.db2.gz MNLFKEKYVCMUAQ-BGYRXZFFSA-N 1 0 405.542 3.692 50 30 HHEARO COc1ccc(-c2nc(C#N)c(NC[C@H](c3ccc(OC)c(OC)c3)[NH+](C)C)o2)cc1 ZINC000027991327 568775828 /nfs/dbraw/zinc/77/58/28/568775828.db2.gz YUYJQRBVQVZKGX-LJQANCHMSA-N 1 0 422.485 3.954 50 30 HHEARO C=CCOc1ccccc1C[N@H+]1CCC[C@H](CNC(=O)COc2ccccc2OC)C1 ZINC000012571466 568995324 /nfs/dbraw/zinc/99/53/24/568995324.db2.gz UPRZRCFQKRPNHQ-HXUWFJFHSA-N 1 0 424.541 3.667 50 30 HHEARO C=CCn1nc(C(=O)N2CCCCCC2)c2c1CC[C@@H]([NH2+]CCc1cccs1)C2 ZINC000014542306 569003035 /nfs/dbraw/zinc/00/30/35/569003035.db2.gz XXLARGSAFGUNJA-GOSISDBHSA-N 1 0 412.603 3.836 50 30 HHEARO Cc1ccccc1N1CCN([C@@H]2CCC[N@H+](Cc3ccc(C#CCCO)cc3)C2)CC1 ZINC000019227103 569017814 /nfs/dbraw/zinc/01/78/14/569017814.db2.gz MJUQZRRGXRQGCQ-AREMUKBSSA-N 1 0 417.597 3.516 50 30 HHEARO CCCOc1cccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCC[NH+](C)C)c1 ZINC000006783486 569120712 /nfs/dbraw/zinc/12/07/12/569120712.db2.gz HEWYTMAZMBQJFQ-HOGKFDNTSA-N 1 0 422.525 3.849 50 30 HHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2sc(C)nc2C)[C@H]1c1ccccc1 ZINC000006785116 569121557 /nfs/dbraw/zinc/12/15/57/569121557.db2.gz JOEBFWONYZPGJQ-SELCWUDQSA-N 1 0 413.543 3.523 50 30 HHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2sc(C)nc2C)[C@@H]1c1ccco1 ZINC000006785068 569121580 /nfs/dbraw/zinc/12/15/80/569121580.db2.gz JXZIFYWKKRTIEO-HVESIFNPSA-N 1 0 417.531 3.507 50 30 HHEARO CC[NH+](CC)CCCNc1oc(/C=C/c2cc(OC)c(OC)c(OC)c2)nc1C#N ZINC000007263576 569230820 /nfs/dbraw/zinc/23/08/20/569230820.db2.gz TXOVNSHGEIEXRT-MDZDMXLPSA-N 1 0 414.506 3.886 50 30 HHEARO CCOCCC[NH+]=C(NCc1ccc(OC)cc1)NCc1ccccc1N1CCCC1 ZINC000065502564 569232846 /nfs/dbraw/zinc/23/28/46/569232846.db2.gz RTKDGNMBISXCJB-UHFFFAOYSA-N 1 0 424.589 3.957 50 30 HHEARO C=CCOc1ccccc1C[N@@H+]1CCC[C@@H](CNS(=O)(=O)Cc2ccccc2)C1 ZINC000012431448 962278303 /nfs/dbraw/zinc/27/83/03/962278303.db2.gz RZHVARBOUWJWDW-NRFANRHFSA-N 1 0 414.571 3.583 50 30 HHEARO COc1cccc(NC(=S)C(C(=O)c2ccc3c(c2)OCCO3)[n+]2ccccc2)c1 ZINC000013299080 962386137 /nfs/dbraw/zinc/38/61/37/962386137.db2.gz HCNNWMCGVGJOAV-UHFFFAOYSA-O 1 0 421.498 3.805 50 30 HHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)C=Cc2ccco2)[C@@H]1c1ccc(OC)cc1 ZINC000097553135 969161368 /nfs/dbraw/zinc/16/13/68/969161368.db2.gz ROKDICXTQCPVBQ-MLUDITRGSA-N 1 0 424.497 3.608 50 30 HHEARO C#CCOC[C@H](O)C[N@H+](Cc1cccn1Cc1ccc(F)cc1)Cc1ccccc1 ZINC000035840486 518313558 /nfs/dbraw/zinc/31/35/58/518313558.db2.gz IEJFDGYABWZMND-RUZDIDTESA-N 1 0 406.501 3.688 50 30 HHEARO C=CCN1C(=O)N[C@@H](c2ccc(C)cc2)C(C(=O)OCC)=C1C[NH+]1CCC(C)CC1 ZINC000035991797 518839799 /nfs/dbraw/zinc/83/97/99/518839799.db2.gz IVKMOBNDTMHWLJ-QFIPXVFZSA-N 1 0 411.546 3.796 50 30 HHEARO C=CCOC[C@@H](O)C[N@H+](Cc1c(-c2ccccc2)noc1N1CCCCC1)C1CC1 ZINC000036249841 518985849 /nfs/dbraw/zinc/98/58/49/518985849.db2.gz XAGKWYUFVBSSSI-NRFANRHFSA-N 1 0 411.546 3.860 50 30 HHEARO C=CCOC[C@H](O)C[N@@H+](Cc1cccc(F)c1)C[C@@H]1CC(c2ccc(F)cc2)=NO1 ZINC000036146816 518994228 /nfs/dbraw/zinc/99/42/28/518994228.db2.gz IKIQBRWKZMGAPU-YADHBBJMSA-N 1 0 416.468 3.524 50 30 HHEARO CCOc1ccc([C@@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCC[NH+](C)C)cc1 ZINC000019957440 558315064 /nfs/dbraw/zinc/31/50/64/558315064.db2.gz IJUNCZPGOUTMKF-HXUWFJFHSA-N 1 0 412.486 3.517 50 30 HHEARO Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccc(C)cc2)s1 ZINC000020149966 558340331 /nfs/dbraw/zinc/34/03/31/558340331.db2.gz ZLIZLBWTHRPRSU-GOSISDBHSA-N 1 0 413.543 3.598 50 30 HHEARO C[NH+](C)CCCN1C(=O)C(O)=C(C(=O)c2ccncc2)[C@@H]1c1ccc(C(C)(C)C)cc1 ZINC000020219590 558348443 /nfs/dbraw/zinc/34/84/43/558348443.db2.gz ROOSCWBNFNFLNQ-NRFANRHFSA-N 1 0 421.541 3.909 50 30 HHEARO C[NH+](C)CCCN1C(=O)C(O)=C(C(=O)c2c[nH]c3ccccc23)[C@H]1c1ccccc1 ZINC000013722937 558859158 /nfs/dbraw/zinc/85/91/58/558859158.db2.gz GTBNPFYKLZGQDX-OAQYLSRUSA-N 1 0 403.482 3.698 50 30 HHEARO Cc1cccc(N2C(=O)C[n+]3ccccc3[C@@H]2C(=O)Nc2c(C)cccc2C)c1C ZINC000005006373 559227335 /nfs/dbraw/zinc/22/73/35/559227335.db2.gz BAHYYPUPWJUXBP-XMMPIXPASA-O 1 0 400.502 3.934 50 30 HHEARO C[NH+](C)CCN1C(=O)C(O)=C(C(=O)c2ccco2)[C@H]1c1ccc(Cl)c(Cl)c1 ZINC000104227506 560849897 /nfs/dbraw/zinc/84/98/97/560849897.db2.gz OTOCLBHSHOJRLH-IBOXJLQUSA-N 1 0 409.269 3.570 50 30 HHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@H]1c1ccncc1 ZINC000020150050 568590635 /nfs/dbraw/zinc/59/06/35/568590635.db2.gz JRSIDAZEBIBBIG-OAQYLSRUSA-N 1 0 419.481 3.748 50 30 HHEARO COc1cccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccc(C)cc2)c1 ZINC000020150011 568590668 /nfs/dbraw/zinc/59/06/68/568590668.db2.gz XXBZKGLGKONJFY-OAQYLSRUSA-N 1 0 408.498 3.534 50 30 HHEARO Cc1ccc([C@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCC[NH+](C)C)o1 ZINC000020150104 568590712 /nfs/dbraw/zinc/59/07/12/568590712.db2.gz ILFVOLLIHULDQE-FQEVSTJZSA-N 1 0 408.454 3.864 50 30 HHEARO C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccc(C)o2)cc1 ZINC000020230069 568595233 /nfs/dbraw/zinc/59/52/33/568595233.db2.gz DBQKQSBQUQQWDT-NRFANRHFSA-N 1 0 424.497 3.683 50 30 HHEARO O=C(c1ccsc1)N1CC[C@@]2(C1)Nc1cccnc1[NH+]=C2NCc1ccccc1 ZINC000096309972 568724162 /nfs/dbraw/zinc/72/41/62/568724162.db2.gz BUMYGQRODVOGMO-QFIPXVFZSA-N 1 0 403.511 3.864 50 30 biogenic HHEARO COc1ccc(C(=O)[C@H]2CCC[N@H+](Cc3ccc(C#CCCO)cc3)C2)c(OC)c1 ZINC000012702360 568995856 /nfs/dbraw/zinc/99/58/56/568995856.db2.gz JSPRIJVFKXQTMJ-NRFANRHFSA-N 1 0 407.510 3.533 50 30 HHEARO C=CCn1nc(C(=O)N2CCCCCC2)c2c1CC[C@H]([NH2+]CCc1cccs1)C2 ZINC000014542305 569002909 /nfs/dbraw/zinc/00/29/09/569002909.db2.gz XXLARGSAFGUNJA-SFHVURJKSA-N 1 0 412.603 3.836 50 30 HHEARO C=CCc1cc(OC)ccc1OC[C@@H](O)C[NH+]1CCN(c2cccc(Cl)c2)CC1 ZINC000020109729 569018646 /nfs/dbraw/zinc/01/86/46/569018646.db2.gz VBAYAUJHYYTFOC-NRFANRHFSA-N 1 0 416.949 3.639 50 30 HHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(C)o2)[C@H]1c1ccccc1F ZINC000006785057 569121541 /nfs/dbraw/zinc/12/15/41/569121541.db2.gz MXJOEEKSUQPTJJ-YDJIHCHBSA-N 1 0 414.477 3.881 50 30 HHEARO Cc1ccc([C@@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CC[NH+](C)C)cc1 ZINC000006813172 569136713 /nfs/dbraw/zinc/13/67/13/569136713.db2.gz MPWWRFJGFYZIQP-JBCNATCCSA-N 1 0 404.466 3.725 50 30 HHEARO Cc1ccc([C@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CC[NH+](C)C)cc1 ZINC000006813210 569136857 /nfs/dbraw/zinc/13/68/57/569136857.db2.gz MPWWRFJGFYZIQP-MRJHHRETSA-N 1 0 404.466 3.725 50 30 HHEARO COc1ccc(Br)cc1CN(C)[C@@H](C)C(=O)Nc1cccc(C#N)c1 ZINC000007266321 569230946 /nfs/dbraw/zinc/23/09/46/569230946.db2.gz ZDJQFNMPIXXURM-ZDUSSCGKSA-N 1 0 402.292 3.788 50 30 HHEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](CC)CC)[C@@H]2c2ccccc2)cc1 ZINC000009015480 571211483 /nfs/dbraw/zinc/21/14/83/571211483.db2.gz IIARNICRJAWENJ-HOGKFDNTSA-N 1 0 422.525 3.849 50 30 HHEARO Cc1cc(C)nc(N=C(NC(=O)Nc2ccccc2)NC2CC(C)(C)[NH2+]C(C)(C)C2)n1 ZINC000005175877 557638976 /nfs/dbraw/zinc/63/89/76/557638976.db2.gz RTWNWBNPBBGWOS-UHFFFAOYSA-N 1 0 423.565 3.992 50 30 HHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2cc(C)ccc2C)[C@H]1c1ccncc1 ZINC000019999099 558317669 /nfs/dbraw/zinc/31/76/69/558317669.db2.gz QUGLXIBBMHLJQJ-OAQYLSRUSA-N 1 0 407.514 3.619 50 30 HHEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccc(C(C)C)cc2)cc1 ZINC000020394360 558359575 /nfs/dbraw/zinc/35/95/75/558359575.db2.gz GVGUKNIQMIQROF-QFIPXVFZSA-N 1 0 422.525 3.959 50 30 HHEARO CCOc1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCC[NH+](C)C)cc1 ZINC000013570483 558541999 /nfs/dbraw/zinc/54/19/99/558541999.db2.gz LGNFQENEDXHIKV-LJQANCHMSA-N 1 0 414.527 3.677 50 30 HHEARO CC(C)[C@@H]([NH2+]CC(=O)Nc1sc2c(c1C#N)CCC2)c1ccc2c(c1)OCCO2 ZINC000014124379 558622913 /nfs/dbraw/zinc/62/29/13/558622913.db2.gz XNVIGPDLVRMEDP-OAQYLSRUSA-N 1 0 411.527 3.805 50 30 HHEARO CCOc1cccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCC[NH+](C)C)c1 ZINC000018038091 558829964 /nfs/dbraw/zinc/82/99/64/558829964.db2.gz BGECWHKRFHPFDL-JOCHJYFZSA-N 1 0 422.525 3.924 50 30 HHEARO C=C(Cl)Cn1c2cc(C)ccc2cc(C[NH+]2CCC(C(=O)OCC)CC2)c1=O ZINC000299787092 558842198 /nfs/dbraw/zinc/84/21/98/558842198.db2.gz PGRLQYWLPWUKDV-UHFFFAOYSA-N 1 0 402.922 3.838 50 30 HHEARO Cc1ccc(N2C(=O)C[n+]3ccccc3[C@H]2C(=O)Nc2ccc(Cl)cc2)c(C)c1 ZINC000004961961 559218006 /nfs/dbraw/zinc/21/80/06/559218006.db2.gz SJPQNOHNPCBQMJ-QFIPXVFZSA-O 1 0 406.893 3.971 50 30 HHEARO Cc1ccc(N2C(=O)C[n+]3ccccc3[C@]2(C)C(=O)Nc2ccc(Cl)cc2)cc1 ZINC000005006264 559227228 /nfs/dbraw/zinc/22/72/28/559227228.db2.gz JSIVEEYGWOWJLH-HSZRJFAPSA-O 1 0 406.893 3.837 50 30 HHEARO COc1cccc(N2C(=O)C[n+]3ccccc3[C@]2(C)C(=O)Nc2c(C)cccc2C)c1 ZINC000005006435 559227408 /nfs/dbraw/zinc/22/74/08/559227408.db2.gz FSZDKGOBMCSHSQ-RUZDIDTESA-O 1 0 416.501 3.500 50 30 HHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@@H]1c1ccc(C)cc1 ZINC000005488678 560597675 /nfs/dbraw/zinc/59/76/75/560597675.db2.gz GHOSGSWDTQEIGL-MRJHHRETSA-N 1 0 410.489 3.898 50 30 HHEARO Cc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCC[NH+](C)C)o1 ZINC000005595829 560628443 /nfs/dbraw/zinc/62/84/43/560628443.db2.gz MHHVZWBXKHQIEI-SELCWUDQSA-N 1 0 402.878 3.615 50 30 HHEARO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccccc2)cc1 ZINC000102499404 560812476 /nfs/dbraw/zinc/81/24/76/560812476.db2.gz XCAGSIYBIPABFK-HOGKFDNTSA-N 1 0 422.525 3.849 50 30 HHEARO N#Cc1ccc(CN2CCN(C(=O)c3ccccc3SC[C@H]3CCCO3)CC2)cc1 ZINC000024527483 560843450 /nfs/dbraw/zinc/84/34/50/560843450.db2.gz SNMHQGRGNMRASZ-OAQYLSRUSA-N 1 0 421.566 3.787 50 30 HHEARO C=CCOC[C@H](O)C[N@H+](Cc1cccc(F)c1)C[C@H]1CC(c2ccccc2C)=NO1 ZINC000104983556 560859198 /nfs/dbraw/zinc/85/91/98/560859198.db2.gz QDOJHBXEYVTYIG-FGZHOGPDSA-N 1 0 412.505 3.693 50 30 HHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@H]1c1ccccc1 ZINC000020103389 568587973 /nfs/dbraw/zinc/58/79/73/568587973.db2.gz GGBTYDZGMGSMEC-HXUWFJFHSA-N 1 0 423.469 3.515 50 30 HHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@@H]1c1cccnc1 ZINC000020135425 568589912 /nfs/dbraw/zinc/58/99/12/568589912.db2.gz HRPCARBJXGVSEC-NRFANRHFSA-N 1 0 419.481 3.748 50 30 HHEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2cccs2)cc1Cl ZINC000020233941 568595336 /nfs/dbraw/zinc/59/53/36/568595336.db2.gz BGZHNOSXFNRKRP-QGZVFWFLSA-N 1 0 420.918 3.550 50 30 HHEARO C=CCOc1cccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCC[NH+](C)C)c1 ZINC000020231546 568595514 /nfs/dbraw/zinc/59/55/14/568595514.db2.gz NTOMYKJIJYWKLM-JOCHJYFZSA-N 1 0 420.509 3.781 50 30 HHEARO N#Cc1cccc(C[N@@H+]2CCC[C@@H](C(=O)Nc3ccc(Br)cn3)C2)c1F ZINC000095454783 568616489 /nfs/dbraw/zinc/61/64/89/568616489.db2.gz HJEXMOLOVNGSSC-OAHLLOKOSA-N 1 0 417.282 3.706 50 30 HHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccncc2)[C@H]1c1cccc(Cl)c1 ZINC000020502043 568619457 /nfs/dbraw/zinc/61/94/57/568619457.db2.gz QHDRAWZWCDRELL-LJQANCHMSA-N 1 0 413.905 3.655 50 30 HHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2C)[C@@H]1c1ccccc1 ZINC000005979258 568833890 /nfs/dbraw/zinc/83/38/90/568833890.db2.gz DSXKAAYYAWRREX-MOBKVPTQSA-N 1 0 422.525 3.767 50 30 HHEARO CCC[N@@H+]1CC=C2C(N)=C(C(F)(F)F)C(C#N)(C#N)[C@H](c3ccccc3C#N)[C@@H]2C1 ZINC000230222823 568855953 /nfs/dbraw/zinc/85/59/53/568855953.db2.gz UWBIQIDZAVDLNN-QZTJIDSGSA-N 1 0 411.431 3.732 50 30 HHEARO Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2cccc(Cl)c2)s1 ZINC000004312093 568961076 /nfs/dbraw/zinc/96/10/76/568961076.db2.gz PQIZRXSPQDCHLI-MRXNPFEDSA-N 1 0 419.934 3.553 50 30 HHEARO C=C(C)COc1cc(C)cc2oc(=O)c(CC(=O)NC[C@H]3CCC[N@H+]3CC)c(C)c12 ZINC000008764886 568983453 /nfs/dbraw/zinc/98/34/53/568983453.db2.gz JDICKYOKQGYCEM-GOSISDBHSA-N 1 0 412.530 3.508 50 30 biogenic HHEARO C#Cc1ccc(C[N@H+]2CCC[C@@H](CCC(=O)NCc3ccc(OC)cc3OC)C2)cc1 ZINC000011772032 568992273 /nfs/dbraw/zinc/99/22/73/568992273.db2.gz QYPKLFTYHQIYLA-NRFANRHFSA-N 1 0 420.553 3.994 50 30 HHEARO CC(C)(O)C#Cc1ccc(C[N@@H+]2CCC[C@H](N3CCN(c4ccccc4)CC3)C2)s1 ZINC000020295279 569018733 /nfs/dbraw/zinc/01/87/33/569018733.db2.gz QNIQHXAMKJLEOB-QFIPXVFZSA-N 1 0 423.626 3.657 50 30 HHEARO C=CCc1cc(OC)ccc1OCCOCCN1CC[NH+](Cc2ccccc2)CC1 ZINC000020500020 569018901 /nfs/dbraw/zinc/01/89/01/569018901.db2.gz SYHDLICMIWDSMK-UHFFFAOYSA-N 1 0 410.558 3.637 50 30 HHEARO CCCOc1cccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCC[NH+](C)C)c1 ZINC000006783493 569120740 /nfs/dbraw/zinc/12/07/40/569120740.db2.gz HEWYTMAZMBQJFQ-MOBKVPTQSA-N 1 0 422.525 3.849 50 30 HHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@H]1c1ccc(C)cc1 ZINC000006785142 569121468 /nfs/dbraw/zinc/12/14/68/569121468.db2.gz GHOSGSWDTQEIGL-JBCNATCCSA-N 1 0 410.489 3.898 50 30 HHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(C)o2)[C@@H]1c1cccs1 ZINC000006785089 569121494 /nfs/dbraw/zinc/12/14/94/569121494.db2.gz FMFSCUMSIHNYPZ-GHNGSUTGSA-N 1 0 402.516 3.803 50 30 HHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(C)o2)[C@H]1c1cccs1 ZINC000006785063 569121527 /nfs/dbraw/zinc/12/15/27/569121527.db2.gz FMFSCUMSIHNYPZ-SELCWUDQSA-N 1 0 402.516 3.803 50 30 HHEARO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](C[N@@H+]4C[C@H]5C[C@@H](C4)c4cccc(=O)n4C5)[C@H]3C[C@@H]12 ZINC000012878052 569404446 /nfs/dbraw/zinc/40/44/46/569404446.db2.gz DEJVPOYJWFGKEG-OTWBUGHOSA-N 1 0 422.569 3.582 50 30 biogenic HHEARO Cc1c(C)n(Cc2ccco2)c(NC(=O)C[N@@H+](C)[C@H](C)Cc2ccc(O)cc2)c1C#N ZINC000079099666 569427317 /nfs/dbraw/zinc/42/73/17/569427317.db2.gz BKTAOBDNXHAXOL-MRXNPFEDSA-N 1 0 420.513 3.825 50 30 HHEARO C=CCn1nc(C(=O)N2CCCCCC2)c2c1CC[C@H]([NH2+]Cc1cccc(OC)c1)C2 ZINC000014755023 962568945 /nfs/dbraw/zinc/56/89/45/962568945.db2.gz QPUCXAGSJAJCGS-FQEVSTJZSA-N 1 0 422.573 3.741 50 30 HHEARO C=CCn1nc(C(=O)N(C)C)c2c1CC[C@@H]([N@H+](C)Cc1cc3ccccc3s1)C2 ZINC000014755405 962569687 /nfs/dbraw/zinc/56/96/87/962569687.db2.gz QAOHUBRIBJJWJB-QGZVFWFLSA-N 1 0 408.571 3.975 50 30 HHEARO COc1cc(/C=C/C(=O)Nc2cccc(CC[N@H+](C)C3CC3)c2)ccc1OCC#N ZINC000095460072 969040377 /nfs/dbraw/zinc/04/03/77/969040377.db2.gz QYCXILVAIHUUMH-YRNVUSSQSA-N 1 0 405.498 3.886 50 30 HHEARO C=CCN1C(=O)N[C@H](c2cccc(F)c2)C(C(=O)OCC)=C1C[N@@H+]1CCCC[C@@H]1C ZINC000035991776 518840880 /nfs/dbraw/zinc/84/08/80/518840880.db2.gz PADIHIXFFWQPTL-HRAATJIYSA-N 1 0 415.509 3.770 50 30 HHEARO C=CCOC[C@@H](O)C[N@@H+](Cc1ccccc1)C[C@@H]1CC(c2ccc(Cl)cc2)=NO1 ZINC000036146539 518989148 /nfs/dbraw/zinc/98/91/48/518989148.db2.gz XJORAEFJNCZJOX-VXKWHMMOSA-N 1 0 414.933 3.899 50 30 HHEARO C=CCn1c(CC[NH+]2CCCCC2)nnc1SCC(=O)Nc1ccc(F)c(F)c1 ZINC000032776995 519176427 /nfs/dbraw/zinc/17/64/27/519176427.db2.gz RAVFFDVUTZDSKZ-UHFFFAOYSA-N 1 0 421.517 3.502 50 30 HHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@@H]1c1cccnc1 ZINC000019973781 520601435 /nfs/dbraw/zinc/60/14/35/520601435.db2.gz MDFQAZCMJLMOQP-NRFANRHFSA-N 1 0 407.514 3.700 50 30 HHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@H]1c1ccccc1F ZINC000013688084 520658945 /nfs/dbraw/zinc/65/89/45/520658945.db2.gz UANQZRPTUDPMQV-GOSISDBHSA-N 1 0 402.491 3.807 50 30 HHEARO N#Cc1ccccc1CSCCNC(=O)NCc1ccc(C[NH+]2CCCC2)cc1 ZINC000058200969 526738944 /nfs/dbraw/zinc/73/89/44/526738944.db2.gz NVYIVIGADBBOFF-UHFFFAOYSA-N 1 0 408.571 3.887 50 30 HHEARO Cc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCC[NH+](C)C)o1 ZINC000019883772 558301822 /nfs/dbraw/zinc/30/18/22/558301822.db2.gz AQPOREWCWRWIMQ-SFHVURJKSA-N 1 0 402.878 3.771 50 30 HHEARO CCOc1cccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccc(C)o2)c1 ZINC000019973853 558316865 /nfs/dbraw/zinc/31/68/65/558316865.db2.gz LUBXFMVKTWLSCN-FQEVSTJZSA-N 1 0 412.486 3.517 50 30 HHEARO COc1ccccc1[C@H]1C(C(=O)c2cc3ccccc3o2)=C(O)C(=O)N1CC[NH+](C)C ZINC000020135536 558337469 /nfs/dbraw/zinc/33/74/69/558337469.db2.gz YIYGLQRRSNSQOO-NRFANRHFSA-N 1 0 420.465 3.581 50 30 HHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@H]1c1cccc(OC)c1 ZINC000020135140 558337555 /nfs/dbraw/zinc/33/75/55/558337555.db2.gz UUZARQFXWOUYMO-LJQANCHMSA-N 1 0 414.527 3.677 50 30 HHEARO Cc1cccc(C)c1NC(=O)[C@@H]1c2cccc[n+]2CC(=O)N1c1ccc(Cl)cc1 ZINC000004961967 559217998 /nfs/dbraw/zinc/21/79/98/559217998.db2.gz KVHSUEPRLMSFTH-QFIPXVFZSA-O 1 0 406.893 3.971 50 30 HHEARO C=CCOc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CC[NH+](C)C)cc1 ZINC000101293905 560791055 /nfs/dbraw/zinc/79/10/55/560791055.db2.gz XRUWNUIAMBVJQH-HOGKFDNTSA-N 1 0 420.509 3.543 50 30 HHEARO C=CCOc1cccc([C@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCC[NH+](C)C)c1 ZINC000101313591 560791555 /nfs/dbraw/zinc/79/15/55/560791555.db2.gz XTWNEOPZBPARAA-MRJHHRETSA-N 1 0 424.497 3.526 50 30 HHEARO Cc1ccccc1C(=S)N/N=C1/c2ccccc2N(CN2CCCC[C@@H]2C)C1=O ZINC000101956179 560805938 /nfs/dbraw/zinc/80/59/38/560805938.db2.gz MPNOTKWTMNJVEH-JOGXUEJDSA-N 1 0 406.555 3.843 50 30 HHEARO C[NH+](C)CCCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@@H]1c1cccs1 ZINC000102736624 560821856 /nfs/dbraw/zinc/82/18/56/560821856.db2.gz VWEIUDKNJJKQAZ-WOOAAIBNSA-N 1 0 410.495 3.868 50 30 HHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@@H]1c1ccccc1OC ZINC000102877169 560833387 /nfs/dbraw/zinc/83/33/87/560833387.db2.gz HPEUESJMOIDJHL-WOOAAIBNSA-N 1 0 414.527 3.520 50 30 HHEARO N#Cc1nc([C@@H]2C[C@@H]2c2ccccc2)oc1N1CCC[N@H+](CCc2ccncc2)CC1 ZINC000096346273 568737700 /nfs/dbraw/zinc/73/77/00/568737700.db2.gz SRJMCJQPJNXTFK-FGZHOGPDSA-N 1 0 413.525 3.967 50 30 HHEARO CSc1ccccc1NC(=O)CC[N@@H+]1CCCN(Cc2ccc(C#N)cc2)CC1 ZINC000025934194 568939635 /nfs/dbraw/zinc/93/96/35/568939635.db2.gz HITGQURXFCDODE-UHFFFAOYSA-N 1 0 408.571 3.817 50 30 HHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@@H]1c1ccccc1F ZINC000004310771 568960759 /nfs/dbraw/zinc/96/07/59/568960759.db2.gz JXHFYAUIYGHZJB-NHFXJNLRSA-N 1 0 414.452 3.728 50 30 HHEARO C=C(C)C[NH+]1CCN(c2cc(C)nc3c(-c4ccc(OC)c(OC)c4)c(C)nn32)CC1 ZINC000005270540 568965025 /nfs/dbraw/zinc/96/50/25/568965025.db2.gz NBZWFQZYJNZUTD-UHFFFAOYSA-N 1 0 421.545 3.728 50 30 HHEARO C=CCOc1ccccc1CN1CCN(Cc2ccc(OCC)cc2)[C@H](CCO)C1 ZINC000104544414 569008993 /nfs/dbraw/zinc/00/89/93/569008993.db2.gz XNWYPHCGKYKLBM-HSZRJFAPSA-N 1 0 410.558 3.719 50 30 HHEARO C[N@@H+]1CC[C@H]2[C@H](CCCN2CCC(=O)Nc2sc3c(c2C#N)CCCCC3)C1 ZINC000089375276 569059120 /nfs/dbraw/zinc/05/91/20/569059120.db2.gz MMUNRRABQWCFRQ-APWZRJJASA-N 1 0 400.592 3.633 50 30 HHEARO C[N@@H+]1CC[C@@H]2[C@H](CCCN2CCC(=O)Nc2sc3c(c2C#N)CCCCC3)C1 ZINC000089375274 569059138 /nfs/dbraw/zinc/05/91/38/569059138.db2.gz MMUNRRABQWCFRQ-VQIMIIECSA-N 1 0 400.592 3.633 50 30 HHEARO C/C(=N/OCc1nc2c3c(C)c(C)n(CCC[NH+](C)C)c3ncn2n1)c1ccccc1 ZINC000006758242 569113006 /nfs/dbraw/zinc/11/30/06/569113006.db2.gz XUNXAIFOVTZQMT-PKAZHMFMSA-N 1 0 419.533 3.588 50 30 HHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(C)o2)[C@@H]1c1ccccc1F ZINC000006785082 569121534 /nfs/dbraw/zinc/12/15/34/569121534.db2.gz MXJOEEKSUQPTJJ-NHFXJNLRSA-N 1 0 414.477 3.881 50 30 HHEARO C=CCOc1cccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CC[NH+](CC)CC)c1 ZINC000006785290 569121712 /nfs/dbraw/zinc/12/17/12/569121712.db2.gz KCBUENGQQRYKRM-MRJHHRETSA-N 1 0 424.497 3.608 50 30 HHEARO CCc1n[n+]([C@H](Oc2ccc(Cl)cc2Cl)C(=O)C(C)(C)C)c(CC)n1N ZINC000002204422 569296167 /nfs/dbraw/zinc/29/61/67/569296167.db2.gz QSAVHNSRXWHDGB-QGZVFWFLSA-N 1 0 400.330 3.509 50 30 HHEARO CCOC(=O)N1CCC(N(CC[NH+](C)C)C(=S)Nc2cc(C)cc(C)c2)CC1 ZINC000008683046 571101372 /nfs/dbraw/zinc/10/13/72/571101372.db2.gz WAFGGEFUMIKEFH-UHFFFAOYSA-N 1 0 406.596 3.705 50 30 HHEARO COc1ccc(N[C@H]2CCC[N@H+](Cc3ccc(C#CC(C)(C)O)s3)C2)cc1OC ZINC000012449491 962282190 /nfs/dbraw/zinc/28/21/90/962282190.db2.gz YOEKEMQHKDWLPS-SFHVURJKSA-N 1 0 414.571 3.964 50 30 HHEARO C=CCn1nc(C(=O)N2CCCC2)c2c1CC[C@H]([NH2+]Cc1ccc(Cl)s1)C2 ZINC000014744614 962566406 /nfs/dbraw/zinc/56/64/06/962566406.db2.gz JLKBWYLOVBRFLW-AWEZNQCLSA-N 1 0 404.967 3.667 50 30 HHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@@H]1c1ccco1 ZINC000020293826 520660183 /nfs/dbraw/zinc/66/01/83/520660183.db2.gz ADBIUYKQOWQIGA-VFNWGFHPSA-N 1 0 424.497 3.523 50 30 HHEARO COc1ccc([C@@](C#N)(CCC[NH2+]CCNC(=O)c2ccco2)C(C)C)cc1OC ZINC000025759873 525281873 /nfs/dbraw/zinc/28/18/73/525281873.db2.gz INYSRCQTWJFVNG-HSZRJFAPSA-N 1 0 413.518 3.514 50 30 HHEARO N#CCc1ccc(OC[C@@H](O)C[NH+]2CCC(c3nc4ccccc4s3)CC2)cc1 ZINC000032738538 526485585 /nfs/dbraw/zinc/48/55/85/526485585.db2.gz UEUAKHOGGINMET-IBGZPJMESA-N 1 0 407.539 3.982 50 30 HHEARO N#Cc1ccc(OCC[N@@H+](Cc2ccc(C(=O)NCC(F)(F)F)cc2)C2CC2)cc1 ZINC000029698216 526673158 /nfs/dbraw/zinc/67/31/58/526673158.db2.gz PVMMBRPRTVIMMP-UHFFFAOYSA-N 1 0 417.431 3.894 50 30 HHEARO O=[N+]([O-])c1ccc(N=NC(C[n+]2ccccc2)c2ccc(Cl)cc2)c([N+](=O)[O-])c1 ZINC000005514421 557659075 /nfs/dbraw/zinc/65/90/75/557659075.db2.gz HATVDGBASMYWTH-PYCFMQQDSA-N 1 0 412.813 3.960 50 30 HHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@@H]1c1ccc(OC)cc1 ZINC000019771834 558280343 /nfs/dbraw/zinc/28/03/43/558280343.db2.gz LQIYCAJAKFRKJZ-QFIPXVFZSA-N 1 0 422.525 3.924 50 30 HHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@H]1c1ccccc1 ZINC000019792933 558283567 /nfs/dbraw/zinc/28/35/67/558283567.db2.gz YNQWCHGCJMHYMU-OAQYLSRUSA-N 1 0 408.498 3.615 50 30 HHEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccccc2)cc1C ZINC000019928624 558308813 /nfs/dbraw/zinc/30/88/13/558308813.db2.gz NWNCZQRAYCNSSL-NRFANRHFSA-N 1 0 408.498 3.534 50 30 HHEARO Cc1ccc([C@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2CC[NH+](C)C)o1 ZINC000019956443 558315011 /nfs/dbraw/zinc/31/50/11/558315011.db2.gz KZYCYAALAPERGD-FQEVSTJZSA-N 1 0 412.486 3.515 50 30 HHEARO COc1cccc([C@@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CC[NH+](C)C)c1 ZINC000020132281 558337353 /nfs/dbraw/zinc/33/73/53/558337353.db2.gz ODVFBCXKYHKPMZ-OAQYLSRUSA-N 1 0 420.465 3.581 50 30 HHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@@H]1c1ccco1 ZINC000020149947 558340373 /nfs/dbraw/zinc/34/03/73/558340373.db2.gz MLBHKMHSKVLUHT-FQEVSTJZSA-N 1 0 408.454 3.946 50 30 HHEARO COc1ccc(OC)c(NC(=O)C[n+]2cc(-c3ccc(Cl)cc3)n3c2CCC3)c1 ZINC000013770891 558591630 /nfs/dbraw/zinc/59/16/30/558591630.db2.gz WHMSRMMXFVYLMU-UHFFFAOYSA-O 1 0 412.897 3.698 50 30 HHEARO C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2cccc(F)c2)cc1 ZINC000016733200 558802378 /nfs/dbraw/zinc/80/23/78/558802378.db2.gz AYTAUVVWLAWBSQ-NRFANRHFSA-N 1 0 424.472 3.530 50 30 HHEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](CC)CC)[C@@H]2c2ccco2)cc1 ZINC000017146024 558823929 /nfs/dbraw/zinc/82/39/29/558823929.db2.gz WRJWROULIIGDTG-HXUWFJFHSA-N 1 0 412.486 3.598 50 30 HHEARO C[NH+](C)CCCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@H]1c1ccc(Cl)cc1 ZINC000019582300 558937298 /nfs/dbraw/zinc/93/72/98/558937298.db2.gz XRIBDQQGQBHQDT-QGZVFWFLSA-N 1 0 404.919 3.932 50 30 HHEARO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[NH+]4CCN(c5ccc(C#N)cc5)CC4)[C@H]3C[C@H]12 ZINC000061999332 560565290 /nfs/dbraw/zinc/56/52/90/560565290.db2.gz NMKXSEUZYRAJBJ-CFXNPWLASA-N 1 0 419.569 3.994 50 30 biogenic HHEARO C[NH+](C)CCCN1C(=O)C(O)=C(C(=O)c2c[nH]c3ccccc23)[C@H]1c1cccs1 ZINC000102754491 560825847 /nfs/dbraw/zinc/82/58/47/560825847.db2.gz AKJHXDCXZHCUFZ-LFVOPCPISA-N 1 0 409.511 3.603 50 30 HHEARO C[NH+](C)CCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@H]1c1cccc(F)c1 ZINC000102880808 560833751 /nfs/dbraw/zinc/83/37/51/560833751.db2.gz YYVWKSYCSVYHTE-YDJIHCHBSA-N 1 0 408.429 3.555 50 30 HHEARO C=CCOC[C@@H](O)C[N@@H+](Cc1ccc(F)cc1)C[C@H]1CC(c2ccc(F)cc2)=NO1 ZINC000104984555 560859146 /nfs/dbraw/zinc/85/91/46/560859146.db2.gz YEIYKKMGEAXLGM-FCHUYYIVSA-N 1 0 416.468 3.524 50 30 HHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1ccncc1 ZINC000020171883 568592434 /nfs/dbraw/zinc/59/24/34/568592434.db2.gz FHWVCUAPFRIXOF-LJQANCHMSA-N 1 0 413.905 3.655 50 30 HHEARO CC(C)Oc1ccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCC[NH+](C)C)cc1 ZINC000020264938 568596492 /nfs/dbraw/zinc/59/64/92/568596492.db2.gz SJHFEGIBWGXHIO-FQEVSTJZSA-N 1 0 412.486 3.597 50 30 HHEARO C=CCOc1ccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CC[NH+](CC)CC)cc1 ZINC000020265137 568596498 /nfs/dbraw/zinc/59/64/98/568596498.db2.gz CDWSKPPKDGXOCT-OAQYLSRUSA-N 1 0 424.497 3.765 50 30 HHEARO C=CCNc1c2ccccc2nnc1C(=O)N1CC[C@@H](C)[N@@H+](Cc2ccccc2)CC1 ZINC000096012434 568684788 /nfs/dbraw/zinc/68/47/88/568684788.db2.gz YWWYPEMAZDRNJR-LJQANCHMSA-N 1 0 415.541 3.964 50 30 HHEARO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccccc2)cc1 ZINC000004311848 568961091 /nfs/dbraw/zinc/96/10/91/568961091.db2.gz IDSKRDRAAXFECX-OAQYLSRUSA-N 1 0 408.498 3.615 50 30 HHEARO COc1ccc(C(=O)[C@H]2CCC[N@H+](Cc3ccc(C#CCCO)cc3)C2)cc1OC ZINC000011840547 568992389 /nfs/dbraw/zinc/99/23/89/568992389.db2.gz XCODPQLIKBLGHC-QFIPXVFZSA-N 1 0 407.510 3.533 50 30 HHEARO CC(C)(O)C#Cc1cccc(C(=O)N[C@H]2CCC[N@H+](CCCc3ccccc3)C2)c1 ZINC000011934405 568992686 /nfs/dbraw/zinc/99/26/86/568992686.db2.gz HBWXHAVAUFTDIG-DEOSSOPVSA-N 1 0 404.554 3.636 50 30 HHEARO CN(C(=O)c1ccc(C#CC(C)(C)O)cc1)[C@H]1CCC[N@H+](CCCc2ccccc2)C1 ZINC000012199910 568993502 /nfs/dbraw/zinc/99/35/02/568993502.db2.gz SEDWPMFHUSRMOU-VWLOTQADSA-N 1 0 418.581 3.978 50 30 HHEARO O=C(NC[C@@H]1CCC[N@@H+](Cc2ccc(C#CCCO)cc2)C1)c1cc2ccccc2[nH]1 ZINC000014975294 569003895 /nfs/dbraw/zinc/00/38/95/569003895.db2.gz NESNVLUQEHBWEZ-QFIPXVFZSA-N 1 0 415.537 3.544 50 30 HHEARO Cc1ccc(C)c(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccccc2F)c1 ZINC000019864138 569007990 /nfs/dbraw/zinc/00/79/90/569007990.db2.gz PVTPFFHKLYSDDO-OAQYLSRUSA-N 1 0 410.489 3.973 50 30 HHEARO Cc1ccccc1N1CCN([C@H]2CCC[N@H+](Cc3ccc(C#CCCO)cc3)C2)CC1 ZINC000019227105 569017870 /nfs/dbraw/zinc/01/78/70/569017870.db2.gz MJUQZRRGXRQGCQ-SANMLTNESA-N 1 0 417.597 3.516 50 30 HHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccncc1 ZINC000013127714 569211388 /nfs/dbraw/zinc/21/13/88/569211388.db2.gz FHWVCUAPFRIXOF-IBGZPJMESA-N 1 0 413.905 3.655 50 30 HHEARO C=CCn1nc(C(=O)N(C)C)c2c1CC[C@@H]([NH2+]Cc1nc(-c3ccccc3)cs1)C2 ZINC000014751036 962568230 /nfs/dbraw/zinc/56/82/30/962568230.db2.gz USSFPEFTWVBLKJ-QGZVFWFLSA-N 1 0 421.570 3.542 50 30 HHEARO O=C(C#Cc1ccccc1)NC[C@@H]1CCC2(CC[NH+](Cc3ccccc3F)CC2)O1 ZINC000014997939 962621068 /nfs/dbraw/zinc/62/10/68/962621068.db2.gz SUNYFEDBMDDAKD-QFIPXVFZSA-N 1 0 406.501 3.507 50 30 HHEARO C=C(Cl)Cn1c2cc(F)ccc2cc(C[NH2+]CCCn2nc(C)cc2C)c1=O ZINC000011908985 518652867 /nfs/dbraw/zinc/65/28/67/518652867.db2.gz LCKKMJINNPNIQR-UHFFFAOYSA-N 1 0 402.901 3.886 50 30 HHEARO C=CCC[C@@H](O)C[NH+]1CCN(c2nc(C)nc(CC)c2Cc2ccc(C)cc2)CC1 ZINC000036340640 518720166 /nfs/dbraw/zinc/72/01/66/518720166.db2.gz ORHHVPOAYQJHQJ-JOCHJYFZSA-N 1 0 408.590 3.696 50 30 HHEARO C=CCN1C(=O)N[C@H](c2ccccc2C)C(C(=O)OCC)=C1C[NH+]1CCC(C)CC1 ZINC000035991314 518841190 /nfs/dbraw/zinc/84/11/90/518841190.db2.gz SLPRUKZGCHZOLL-JOCHJYFZSA-N 1 0 411.546 3.796 50 30 HHEARO C=CCOC[C@H](O)C[N@@H+](Cc1ccccc1)C[C@@H]1CC(c2ccc(Cl)cc2)=NO1 ZINC000036146538 518993598 /nfs/dbraw/zinc/99/35/98/518993598.db2.gz XJORAEFJNCZJOX-YADHBBJMSA-N 1 0 414.933 3.899 50 30 HHEARO C=CCn1c(CC[NH+]2CCCCC2)nnc1SCC(=O)Nc1cccc(CC)c1 ZINC000032777038 519177592 /nfs/dbraw/zinc/17/75/92/519177592.db2.gz PCTXBPSTLBSDJM-UHFFFAOYSA-N 1 0 413.591 3.786 50 30 HHEARO CC#CCN1C(=O)N[C@@](CCc2ccccc2)(C2CC[NH+](CCC(C)C)CC2)C1=O ZINC000012134769 519340539 /nfs/dbraw/zinc/34/05/39/519340539.db2.gz BGUMFLCXYMJOKC-VWLOTQADSA-N 1 0 409.574 3.691 50 30 HHEARO CCN/C(=[NH+]\CC)SCC(=O)Nc1ccc(Br)cc1Br ZINC000012632045 520204296 /nfs/dbraw/zinc/20/42/96/520204296.db2.gz KZDUDSHIDPOVOH-UHFFFAOYSA-N 1 0 423.174 3.869 50 30 HHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@H]1c1ccc(C)o1 ZINC000019973792 520601715 /nfs/dbraw/zinc/60/17/15/520601715.db2.gz JDCOWNSORFQPQJ-GOSISDBHSA-N 1 0 402.516 3.960 50 30 HHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@H]1c1ccc(OC)cc1 ZINC000019771836 558280357 /nfs/dbraw/zinc/28/03/57/558280357.db2.gz LQIYCAJAKFRKJZ-JOCHJYFZSA-N 1 0 422.525 3.924 50 30 HHEARO CCCOc1cccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2cccs2)c1 ZINC000019973895 558316760 /nfs/dbraw/zinc/31/67/60/558316760.db2.gz NUSIMDXILZIRJE-LJQANCHMSA-N 1 0 414.527 3.677 50 30 HHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2cc(C)ccc2C)[C@H]1c1cccnc1 ZINC000019999105 558317467 /nfs/dbraw/zinc/31/74/67/558317467.db2.gz BMZDCMMEFDXBKS-OAQYLSRUSA-N 1 0 407.514 3.619 50 30 HHEARO CCOc1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCC[NH+](C)C)cc1 ZINC000013570482 558541992 /nfs/dbraw/zinc/54/19/92/558541992.db2.gz LGNFQENEDXHIKV-IBGZPJMESA-N 1 0 414.527 3.677 50 30 HHEARO C=CCOc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CC[NH+](C)C)cc1 ZINC000018084649 558830840 /nfs/dbraw/zinc/83/08/40/558830840.db2.gz NJZDKRKOXMUNCE-QFIPXVFZSA-N 1 0 420.509 3.700 50 30 HHEARO Cc1nc(NC(=O)c2ccc(C[NH+]3CCSCC3)cc2)sc1SCC#N ZINC000058244794 558914332 /nfs/dbraw/zinc/91/43/32/558914332.db2.gz KWIDTPUHGVSGSY-UHFFFAOYSA-N 1 0 404.586 3.868 50 30 HHEARO COc1ccc(/C=C2\Oc3cc(OCC[N@@H+]4CCCC[C@@H]4CCO)ccc3C2=O)cc1 ZINC000011865136 559263573 /nfs/dbraw/zinc/26/35/73/559263573.db2.gz RJOJYNCFEONWSD-VKINRBECSA-N 1 0 423.509 3.927 50 30 HHEARO COc1ccc([C@@H]2[NH2+][C@H](c3ccc(OC)c(OC)c3)C/C(=N/O)[C@H]2C)cc1OC ZINC000101390067 560794158 /nfs/dbraw/zinc/79/41/58/560794158.db2.gz AWCKUYBPQYAMFK-HGOGRPDFSA-N 1 0 400.475 3.963 50 30 HHEARO CCCOc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CC[NH+](C)C)cc1 ZINC000020231529 568595487 /nfs/dbraw/zinc/59/54/87/568595487.db2.gz CAUQLUYLEBAJCA-JOCHJYFZSA-N 1 0 422.525 3.924 50 30 HHEARO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[N@@H+]4C[C@H]5C[C@@H](C4)c4cccc(=O)n4C5)[C@H]3C[C@@H]12 ZINC000004083520 568939370 /nfs/dbraw/zinc/93/93/70/568939370.db2.gz DEJVPOYJWFGKEG-OZTPSWPBSA-N 1 0 422.569 3.582 50 30 biogenic HHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@H]1c1ccccc1F ZINC000004310770 568960735 /nfs/dbraw/zinc/96/07/35/568960735.db2.gz JXHFYAUIYGHZJB-YDJIHCHBSA-N 1 0 414.452 3.728 50 30 HHEARO CN(C(=O)c1ccc(C#CC(C)(C)O)cc1)[C@@H]1CCC[N@H+](CCCc2ccccc2)C1 ZINC000012199902 568993934 /nfs/dbraw/zinc/99/39/34/568993934.db2.gz SEDWPMFHUSRMOU-RUZDIDTESA-N 1 0 418.581 3.978 50 30 HHEARO C=CCC(O)(CC=C)C[NH2+]Cc1c(C(=O)N2CCCCCC2)nc2cc(C)ccn21 ZINC000012317678 568994593 /nfs/dbraw/zinc/99/45/93/568994593.db2.gz UGVCCARVYCWBKL-UHFFFAOYSA-N 1 0 410.562 3.632 50 30 HHEARO Cn1cc(CN2CCC[N@H+](CCC(C#N)(c3ccccc3)c3ccccc3)CC2)cn1 ZINC000170607418 569244644 /nfs/dbraw/zinc/24/46/44/569244644.db2.gz IAEQOVJAOLYKPG-UHFFFAOYSA-N 1 0 413.569 3.828 50 30 HHEARO C=CCn1nc(C(=O)N2CCCC2)c2c1CC[C@H]([NH2+]CC1C3CC4CC(C3)CC1C4)C2 ZINC000014732663 962563863 /nfs/dbraw/zinc/56/38/63/962563863.db2.gz WQQUWLZFLFMQFW-UVFITVQJSA-N 1 0 422.617 3.824 50 30 HHEARO C#CCOC[C@H](O)C[N@@H+](Cc1cccn1Cc1cccc(OC)c1)CC1CCCCC1 ZINC000035840872 518313705 /nfs/dbraw/zinc/31/37/05/518313705.db2.gz BECMHTJZDPGMSK-RUZDIDTESA-N 1 0 424.585 3.938 50 30 HHEARO C=CCOC[C@H](O)C[N@@H+](Cc1cccc(Cl)c1)C[C@@H]1CC(c2ccccc2)=NO1 ZINC000036147178 518994365 /nfs/dbraw/zinc/99/43/65/518994365.db2.gz JRECSVGSSQHFRA-YADHBBJMSA-N 1 0 414.933 3.899 50 30 HHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@H]1c1ccc(C)o1 ZINC000019938536 520656479 /nfs/dbraw/zinc/65/64/79/520656479.db2.gz CNRUAAMVDCNHHX-HXUWFJFHSA-N 1 0 412.486 3.517 50 30 HHEARO Cc1c(CCOC(=O)c2ccc([N+](=O)[O-])cc2)sc[n+]1CC(=O)c1ccccc1 ZINC000002064434 557305288 /nfs/dbraw/zinc/30/52/88/557305288.db2.gz MVCOAOWAEFWZSY-UHFFFAOYSA-N 1 0 411.459 3.535 50 30 HHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@H]1c1ccccc1F ZINC000019938569 558312955 /nfs/dbraw/zinc/31/29/55/558312955.db2.gz KBZJXSSOQPMDMO-HXUWFJFHSA-N 1 0 414.452 3.885 50 30 HHEARO CCOc1cccc([C@@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCC[NH+](C)C)c1 ZINC000019999662 558317842 /nfs/dbraw/zinc/31/78/42/558317842.db2.gz GEEQWWIMIJYQHE-HXUWFJFHSA-N 1 0 412.486 3.517 50 30 HHEARO CCCOc1cccc([C@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CC[NH+](C)C)c1 ZINC000019999654 558317851 /nfs/dbraw/zinc/31/78/51/558317851.db2.gz XREPAUXCJSHLPN-FQEVSTJZSA-N 1 0 412.486 3.517 50 30 HHEARO CCOc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCC[NH+](C)C)cc1 ZINC000020057404 558328697 /nfs/dbraw/zinc/32/86/97/558328697.db2.gz VQFPVNFMNZPYBV-QFIPXVFZSA-N 1 0 422.525 3.924 50 30 HHEARO C[N@@H+]1CCc2nc(SCC(=O)Nc3ccccc3OC(F)(F)F)c(C#N)cc2C1 ZINC000020064665 558330382 /nfs/dbraw/zinc/33/03/82/558330382.db2.gz KWKACKMNLYLFHJ-UHFFFAOYSA-N 1 0 422.432 3.571 50 30 HHEARO C[NH+](C)CCCN1C(=O)C(O)=C(C(=O)c2ccncc2)[C@H]1c1ccc(C(C)(C)C)cc1 ZINC000020219591 558348622 /nfs/dbraw/zinc/34/86/22/558348622.db2.gz ROOSCWBNFNFLNQ-OAQYLSRUSA-N 1 0 421.541 3.909 50 30 HHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@@H]1c1ccccn1 ZINC000020228462 558349534 /nfs/dbraw/zinc/34/95/34/558349534.db2.gz RIEDVOSFRIBDMY-FQEVSTJZSA-N 1 0 411.477 3.531 50 30 HHEARO Cc1nc(C2=C(N)N(CCC3CC[NH+](Cc4ccccc4)CC3)CC2=O)sc1C ZINC000013723747 558583368 /nfs/dbraw/zinc/58/33/68/558583368.db2.gz OHYLXIJSVBIVPT-UHFFFAOYSA-N 1 0 410.587 3.574 50 30 HHEARO Cc1ccccc1NC(=O)[C@]1(C)c2cccc[n+]2CC(=O)N1c1ccc(Cl)cc1 ZINC000005006284 559227233 /nfs/dbraw/zinc/22/72/33/559227233.db2.gz ZKPCJHYDPBMWIB-QHCPKHFHSA-O 1 0 406.893 3.837 50 30 HHEARO Cc1cccc(C)c1NC(=O)[C@@]1(C)c2cccc[n+]2CC(=O)N1Cc1cccs1 ZINC000005006324 559227325 /nfs/dbraw/zinc/22/73/25/559227325.db2.gz FKWIMCQXBMGOHI-HSZRJFAPSA-O 1 0 406.531 3.549 50 30 HHEARO Cc1cc(C)cc(N2C(=O)C[n+]3ccccc3[C@@H]2C(=O)Nc2ccc(Cl)cc2)c1 ZINC000005006345 559227354 /nfs/dbraw/zinc/22/73/54/559227354.db2.gz QJKQDAKMOLOLGR-JOCHJYFZSA-O 1 0 406.893 3.971 50 30 HHEARO COc1cccc(N2C(=O)C[n+]3ccccc3[C@@]2(C)C(=O)Nc2c(C)cccc2C)c1 ZINC000005006426 559227432 /nfs/dbraw/zinc/22/74/32/559227432.db2.gz FSZDKGOBMCSHSQ-VWLOTQADSA-O 1 0 416.501 3.500 50 30 HHEARO C=CCOC[C@H](O)C[N@@H+](Cc1ccc(F)cc1)C[C@H]1CC(c2ccc(F)cc2)=NO1 ZINC000104984551 560859072 /nfs/dbraw/zinc/85/90/72/560859072.db2.gz YEIYKKMGEAXLGM-FGZHOGPDSA-N 1 0 416.468 3.524 50 30 HHEARO CCCOc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CC[NH+](C)C)cc1 ZINC000020233126 568595350 /nfs/dbraw/zinc/59/53/50/568595350.db2.gz SMROCVRBNMPPGD-NRFANRHFSA-N 1 0 408.498 3.615 50 30 HHEARO O=C(c1ccco1)N1CCC2(CC1)Nc1cccnc1[NH+]=C2NCc1ccccc1 ZINC000096309698 568724070 /nfs/dbraw/zinc/72/40/70/568724070.db2.gz PBEOFWYMWRRURM-UHFFFAOYSA-N 1 0 401.470 3.786 50 30 biogenic HHEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccc(C(C)C)cc2)cc1 ZINC000005799208 568734724 /nfs/dbraw/zinc/73/47/24/568734724.db2.gz SQNJDPRAMAAADH-MOBKVPTQSA-N 1 0 422.525 3.802 50 30 HHEARO CCC[N@@H+]1CC=C2C(N)=C(C(F)(F)F)C(C#N)(C#N)[C@@H](c3ccccc3C#N)[C@H]2C1 ZINC000137096471 568829193 /nfs/dbraw/zinc/82/91/93/568829193.db2.gz UWBIQIDZAVDLNN-ROUUACIJSA-N 1 0 411.431 3.732 50 30 HHEARO Cc1cccc(N2CC[NH+](C[C@@H]3C(=O)O[C@@H]4C[C@@]5(C)CCC[C@@]6(CO6)[C@H]5C[C@H]34)CC2)c1 ZINC000059415290 568953095 /nfs/dbraw/zinc/95/30/95/568953095.db2.gz WXTWEPYEQCZEHU-KJGALXHASA-N 1 0 424.585 3.644 50 30 biogenic HHEARO COc1ccc(C(=O)[C@@H]2CCC[N@H+](Cc3ccc(C#CCCO)cc3)C2)cc1OC ZINC000011840546 568992486 /nfs/dbraw/zinc/99/24/86/568992486.db2.gz XCODPQLIKBLGHC-JOCHJYFZSA-N 1 0 407.510 3.533 50 30 HHEARO CN(C(=O)c1ccc(C#CC(C)(C)O)cc1)[C@@H]1CCC[N@@H+](C2Cc3ccccc3C2)C1 ZINC000012704457 568995707 /nfs/dbraw/zinc/99/57/07/568995707.db2.gz GIHZRZVDUBPPDP-XMMPIXPASA-N 1 0 416.565 3.513 50 30 HHEARO CC(C)(O)C#Cc1ccc(C[N@H+]2CCC(=O)N(Cc3ccccc3Cl)CC2)cc1 ZINC000014883447 569003803 /nfs/dbraw/zinc/00/38/03/569003803.db2.gz MRMYSAZEHROYRR-UHFFFAOYSA-N 1 0 410.945 3.697 50 30 HHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2sc(C)nc2C)[C@@H]1c1ccccc1 ZINC000006785251 569121499 /nfs/dbraw/zinc/12/14/99/569121499.db2.gz JOEBFWONYZPGJQ-GHNGSUTGSA-N 1 0 413.543 3.523 50 30 HHEARO CCCCCCOC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CC[NH+](CC)CC1 ZINC000002265468 569325696 /nfs/dbraw/zinc/32/56/96/569325696.db2.gz LESCIQXAQACJGP-GOSISDBHSA-N 1 0 409.534 3.502 50 30 HHEARO N#Cc1ccc(C[NH+]2CCC([C@@H]3CCCCCN3C(=O)C3CCOCC3)CC2)cc1 ZINC000069778026 571244342 /nfs/dbraw/zinc/24/43/42/571244342.db2.gz NSJBDNCLNJTWMY-DEOSSOPVSA-N 1 0 409.574 3.968 50 30 HHEARO CC(C)(O)C#Cc1ccc(C[N@@H+]2CCC[C@H](Nc3ccc4c(c3)OCCO4)C2)cc1 ZINC000011821472 962198899 /nfs/dbraw/zinc/19/88/99/962198899.db2.gz ZJCPWKOUEFSKKQ-QFIPXVFZSA-N 1 0 406.526 3.657 50 30 HHEARO C=CCn1nc(C(=O)N(C)C)c2c1CC[C@H]([N@H+](C)Cc1cc3ccccc3s1)C2 ZINC000014755407 962569146 /nfs/dbraw/zinc/56/91/46/962569146.db2.gz QAOHUBRIBJJWJB-KRWDZBQOSA-N 1 0 408.571 3.975 50 30 HHEARO C#CCOC[C@@H](O)C[N@H+](Cc1cccn1Cc1ccc(F)cc1)Cc1ccccc1 ZINC000035840488 518305814 /nfs/dbraw/zinc/30/58/14/518305814.db2.gz IEJFDGYABWZMND-VWLOTQADSA-N 1 0 406.501 3.688 50 30 HHEARO C=C(C)CN1C(=O)N[C@](CC)(C2CC[NH+](Cc3c[nH]nc3-c3ccccc3)CC2)C1=O ZINC000011911587 518603701 /nfs/dbraw/zinc/60/37/01/518603701.db2.gz QTDILVIYAGWQQB-XMMPIXPASA-N 1 0 421.545 3.565 50 30 HHEARO CCCOc1cccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCC[NH+](C)C)c1 ZINC000033511349 520471154 /nfs/dbraw/zinc/47/11/54/520471154.db2.gz RUWQUELBNHEGCV-FQEVSTJZSA-N 1 0 412.486 3.598 50 30 HHEARO COc1ccc(/C=C\c2sc3ccccc3[n+]2CC(=O)N2CCCC2)cc1OC ZINC000033660577 523438415 /nfs/dbraw/zinc/43/84/15/523438415.db2.gz CAKBYYZNTQDVOT-BENRWUELSA-N 1 0 409.531 3.999 50 30 HHEARO CC(C)Oc1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CC[NH+](C)C)cc1 ZINC000020227933 558349584 /nfs/dbraw/zinc/34/95/84/558349584.db2.gz TUMWLGKKNRMTLE-LJQANCHMSA-N 1 0 414.527 3.675 50 30 HHEARO CC(C)COc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccccc2)cc1 ZINC000013003102 558501075 /nfs/dbraw/zinc/50/10/75/558501075.db2.gz OHFCYCTVKMOZOK-QFIPXVFZSA-N 1 0 422.525 3.861 50 30 HHEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccccc2)cc1C ZINC000017138715 558823769 /nfs/dbraw/zinc/82/37/69/558823769.db2.gz LSTMSMOZSLBELZ-OAQYLSRUSA-N 1 0 408.498 3.534 50 30 HHEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2cccs2)cc1C ZINC000017180099 558825130 /nfs/dbraw/zinc/82/51/30/558825130.db2.gz QULFXCSCDKOHJN-IBGZPJMESA-N 1 0 414.527 3.595 50 30 HHEARO COc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCC[NH+](C)C)cc1 ZINC000018355211 558835672 /nfs/dbraw/zinc/83/56/72/558835672.db2.gz JFLDDMPVAHDIRG-OAQYLSRUSA-N 1 0 408.498 3.534 50 30 HHEARO C[NH+](C)CCCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@H]1c1ccc(Cl)cc1 ZINC000005576776 560624602 /nfs/dbraw/zinc/62/46/02/560624602.db2.gz JUOPXULQDPTYPQ-LFVOPCPISA-N 1 0 416.880 3.853 50 30 HHEARO CCOC(=O)c1ccccc1NC(=O)C[n+]1cc(-c2ccc(Cl)cc2)n2c1CCC2 ZINC000017247465 560704824 /nfs/dbraw/zinc/70/48/24/560704824.db2.gz YGNIAYYVESGGLM-UHFFFAOYSA-O 1 0 424.908 3.858 50 30 HHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@@H]1c1ccccc1 ZINC000020103385 568587890 /nfs/dbraw/zinc/58/78/90/568587890.db2.gz GGBTYDZGMGSMEC-FQEVSTJZSA-N 1 0 423.469 3.515 50 30 HHEARO CCCCCc1c(C)c(C#N)c2nc3ccccc3n2c1N1CC[NH+](CCO)CC1 ZINC000020131812 568589653 /nfs/dbraw/zinc/58/96/53/568589653.db2.gz KLMSEMDFWPLOIN-UHFFFAOYSA-N 1 0 405.546 3.515 50 30 HHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@H]1c1cccnc1 ZINC000020135430 568589939 /nfs/dbraw/zinc/58/99/39/568589939.db2.gz HRPCARBJXGVSEC-OAQYLSRUSA-N 1 0 419.481 3.748 50 30 HHEARO Cc1ccc([C@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CC[NH+](C)C)cc1 ZINC000020133059 568589949 /nfs/dbraw/zinc/58/99/49/568589949.db2.gz FEFJQYKHKNUXER-NRFANRHFSA-N 1 0 404.466 3.881 50 30 HHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(C)o2)[C@@H]1c1ccc(C)o1 ZINC000020171867 568592465 /nfs/dbraw/zinc/59/24/65/568592465.db2.gz IDJWEEFWWOUYPY-IBGZPJMESA-N 1 0 400.475 3.800 50 30 HHEARO N#Cc1ccc(CN2CCC[N@@H+](Cc3ccc(C(=O)N4CCCC4)cc3)CC2)cc1 ZINC000021406988 568699814 /nfs/dbraw/zinc/69/98/14/568699814.db2.gz CSWQUGXMWCHVJC-UHFFFAOYSA-N 1 0 402.542 3.502 50 30 HHEARO N#Cc1ccc(C(=O)N2CCC3(CC2)Nc2cccnc2[NH+]=C3NC2CCCC2)cc1 ZINC000096309717 568724206 /nfs/dbraw/zinc/72/42/06/568724206.db2.gz PBVKWGFEOJYNTP-UHFFFAOYSA-N 1 0 414.513 3.807 50 30 biogenic HHEARO Cc1ccccc1OCC(=O)N1CC[C@@]2(C1)Nc1cccnc1[NH+]=C2NC1CCCC1 ZINC000096310030 568724250 /nfs/dbraw/zinc/72/42/50/568724250.db2.gz DAVRTBOLFKKLOE-DEOSSOPVSA-N 1 0 419.529 3.619 50 30 biogenic HHEARO Cc1ccc([C@@H](C)NC(=O)CON=C(N)c2cccc(C[NH+]3CCCCC3)c2)cc1C ZINC000058005290 568874656 /nfs/dbraw/zinc/87/46/56/568874656.db2.gz XYIZVDYLIZDBTK-HXUWFJFHSA-N 1 0 422.573 3.804 50 30 HHEARO CC(C)(O)C#Cc1cccc(C(=O)N[C@@H]2CCC[N@H+](CCCc3ccccc3)C2)c1 ZINC000011934404 568992612 /nfs/dbraw/zinc/99/26/12/568992612.db2.gz HBWXHAVAUFTDIG-XMMPIXPASA-N 1 0 404.554 3.636 50 30 HHEARO COc1ccc(C(=O)[C@@H]2CCC[N@H+](Cc3ccc(C#CCCO)cc3)C2)c(OC)c1 ZINC000012702355 568995791 /nfs/dbraw/zinc/99/57/91/568995791.db2.gz JSPRIJVFKXQTMJ-OAQYLSRUSA-N 1 0 407.510 3.533 50 30 HHEARO COC(=O)[C@H](C#N)c1nc2ccccc2nc1NC[C@H](c1ccccc1)[NH+]1CCCC1 ZINC000013022522 569051226 /nfs/dbraw/zinc/05/12/26/569051226.db2.gz WJLGAZPTRLUQMF-WIYYLYMNSA-N 1 0 415.497 3.659 50 30 HHEARO C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccccc2)cc1 ZINC000006787070 569121899 /nfs/dbraw/zinc/12/18/99/569121899.db2.gz DASFBFOYIRVUEC-HOGKFDNTSA-N 1 0 420.509 3.625 50 30 HHEARO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccc(C)cc2)cc1 ZINC000013208366 569410296 /nfs/dbraw/zinc/41/02/96/569410296.db2.gz UBKHNJPIYUSRQS-JOCHJYFZSA-N 1 0 422.525 3.924 50 30 HHEARO COc1ccc(C[NH+]2CCN(c3cc(C)c(C#N)c4nc5ccccc5n43)CC2)cc1 ZINC000019901666 569433216 /nfs/dbraw/zinc/43/32/16/569433216.db2.gz RDMLEOHUFXRJKZ-UHFFFAOYSA-N 1 0 411.509 3.998 50 30 HHEARO CCOC(=O)N1CCC(N(CC[NH+](C)C)C(=S)Nc2cc(C)ccc2C)CC1 ZINC000008683045 571101309 /nfs/dbraw/zinc/10/13/09/571101309.db2.gz JDBPCKXPZLGFFN-UHFFFAOYSA-N 1 0 406.596 3.705 50 30 HHEARO CCN(CCC#N)c1ccc(C[NH2+]Cc2ccccc2CN2CCOCC2)c(C)c1 ZINC000008726630 571108580 /nfs/dbraw/zinc/10/85/80/571108580.db2.gz MPVUSABGBCVEHD-UHFFFAOYSA-N 1 0 406.574 3.857 50 30 HHEARO O=C(CCC1CC[NH+](Cc2ccccc2C#Cc2ccccc2)CC1)N1CCOCC1 ZINC000012072869 962232927 /nfs/dbraw/zinc/23/29/27/962232927.db2.gz XKTQEESKPGRMSQ-UHFFFAOYSA-N 1 0 416.565 3.937 50 30 HHEARO CC(=O)c1ccc(-n2cc[n+]([C@@H](C)C(=O)Nc3ccc(C(=O)OC(C)C)cc3)c2)cc1 ZINC000048275227 518297869 /nfs/dbraw/zinc/29/78/69/518297869.db2.gz CHYMMOBHXUCEQO-KRWDZBQOSA-O 1 0 420.489 3.732 50 30 HHEARO C#CCOC[C@@H](O)C[N@@H+](Cc1cccn1Cc1cccc(OC)c1)CC1CCCCC1 ZINC000035840870 518305206 /nfs/dbraw/zinc/30/52/06/518305206.db2.gz BECMHTJZDPGMSK-VWLOTQADSA-N 1 0 424.585 3.938 50 30 HHEARO C=CCOC[C@@H](O)C[N@@H+](Cc1ccc(F)cc1)C[C@@H]1CC(c2ccc(F)cc2)=NO1 ZINC000036146607 518988379 /nfs/dbraw/zinc/98/83/79/518988379.db2.gz YEIYKKMGEAXLGM-VXKWHMMOSA-N 1 0 416.468 3.524 50 30 HHEARO C=CCOC[C@@H](O)C[N@H+](Cc1cccc(F)c1)C[C@H]1CC(c2ccccc2C)=NO1 ZINC000036145935 518988859 /nfs/dbraw/zinc/98/88/59/518988859.db2.gz QDOJHBXEYVTYIG-FCHUYYIVSA-N 1 0 412.505 3.693 50 30 HHEARO C=CCn1cnn(CN2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)c1=S ZINC000022474827 519285100 /nfs/dbraw/zinc/28/51/00/519285100.db2.gz IFTJJLWPLLDFMX-UHFFFAOYSA-N 1 0 405.571 3.965 50 30 HHEARO CN(C)c1ccc([C@H]2C3=C(CCCC3=O)NC3=[NH+][C@H](c4ccccc4Cl)NN32)cc1 ZINC000032818806 522250018 /nfs/dbraw/zinc/25/00/18/522250018.db2.gz OULVUZNVEYEONB-VXKWHMMOSA-N 1 0 421.932 3.932 50 30 HHEARO C[C@@H]1C[NH+](CCOc2ccc(CCNC(=O)c3cccc(CC#N)c3)cc2)C[C@H]1C ZINC000095460663 524959469 /nfs/dbraw/zinc/95/94/69/524959469.db2.gz MNLFKEKYVCMUAQ-WOJBJXKFSA-N 1 0 405.542 3.692 50 30 HHEARO COc1ccc(CC(=[NH2+])NOC(=O)C(c2ccccc2)c2ccccc2)cc1OC ZINC000004898577 557611246 /nfs/dbraw/zinc/61/12/46/557611246.db2.gz XCZIGMLXKQSUAY-UHFFFAOYSA-N 1 0 404.466 3.894 50 30 HHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2cc(C)ccc2C)[C@@H]1c1cccnc1 ZINC000019999102 558317446 /nfs/dbraw/zinc/31/74/46/558317446.db2.gz BMZDCMMEFDXBKS-NRFANRHFSA-N 1 0 407.514 3.619 50 30 HHEARO CCOc1cccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCC[NH+](C)C)c1 ZINC000019999601 558317832 /nfs/dbraw/zinc/31/78/32/558317832.db2.gz YBNUCSISLMRXEE-IBGZPJMESA-N 1 0 414.527 3.677 50 30 HHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@H]1c1ccc(F)cc1 ZINC000020119883 558337048 /nfs/dbraw/zinc/33/70/48/558337048.db2.gz CLIHBQOQPPOJSH-HXUWFJFHSA-N 1 0 414.452 3.885 50 30 HHEARO COc1ccc([C@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CC[NH+](C)C)cc1 ZINC000020132630 558337314 /nfs/dbraw/zinc/33/73/14/558337314.db2.gz ZQFWFWRXMHYWAP-NRFANRHFSA-N 1 0 420.465 3.581 50 30 HHEARO CC(C)c1ccccc1OC[C@H](O)C[N@@H+]1CCCN(Cc2ccc(C#N)cc2)CC1 ZINC000022931253 558359431 /nfs/dbraw/zinc/35/94/31/558359431.db2.gz IZRJKPZQSXFSKK-HSZRJFAPSA-N 1 0 407.558 3.629 50 30 HHEARO COc1ccc([C@@H](/[NH+]=C/N(C)C)c2nccc3cc(OC)c(OC)cc32)cc1OC ZINC000012413886 558401615 /nfs/dbraw/zinc/40/16/15/558401615.db2.gz GUAYTNUHICKPRM-FDCKDHBTSA-N 1 0 409.486 3.949 50 30 HHEARO COc1ccc2c(c1OCc1ccccc1)[C@]13CC[N@H+](C)[C@H](C2)[C@H]1C=C(OC)C(=O)C3 ZINC000015414919 558739239 /nfs/dbraw/zinc/73/92/39/558739239.db2.gz IHSQOOFCCVNVIB-KYTVRQNUSA-N 1 0 419.521 3.892 50 30 biogenic HHEARO C[NH+](C)CCCN1C(=O)C(O)=C(C(=O)c2c[nH]c3ccccc23)[C@@H]1c1cccs1 ZINC000013692895 558856083 /nfs/dbraw/zinc/85/60/83/558856083.db2.gz ZFXGSDWTWIXHCD-IBGZPJMESA-N 1 0 409.511 3.759 50 30 HHEARO C[NH+](C)CCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1cccs1 ZINC000019582234 558937083 /nfs/dbraw/zinc/93/70/83/558937083.db2.gz NXPHRSLOUJZYAJ-KRWDZBQOSA-N 1 0 404.919 3.932 50 30 HHEARO N=C(NOC(=O)c1ccc(Br)o1)c1ccc(C[NH+]2CCCCC2)cc1 ZINC000004785055 559063409 /nfs/dbraw/zinc/06/34/09/559063409.db2.gz ZUMFFWFUVKXNDF-UHFFFAOYSA-N 1 0 406.280 3.505 50 30 HHEARO COc1ccc(/C=C2\Oc3cc(OCC[N@@H+]4CCCC[C@H]4CCO)ccc3C2=O)cc1 ZINC000011865137 559263558 /nfs/dbraw/zinc/26/35/58/559263558.db2.gz RJOJYNCFEONWSD-UZXDDYOISA-N 1 0 423.509 3.927 50 30 HHEARO C[N@@H+]1CC[C@H]2[C@@H](CCCN2CCC(=O)Nc2sc3c(c2C#N)CCCCC3)C1 ZINC000107528310 560896821 /nfs/dbraw/zinc/89/68/21/560896821.db2.gz MMUNRRABQWCFRQ-LPHOPBHVSA-N 1 0 400.592 3.633 50 30 HHEARO C[NH+](C)CCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@@H]1c1ccccc1F ZINC000020132019 568589661 /nfs/dbraw/zinc/58/96/61/568589661.db2.gz DHLPSVLCOUWKSZ-FQEVSTJZSA-N 1 0 408.429 3.712 50 30 HHEARO COc1ccc(C(=O)N2CC[C@@]3(C2)Nc2cccnc2[NH+]=C3NC2CCCC2)c(C)c1 ZINC000096310006 568724185 /nfs/dbraw/zinc/72/41/85/568724185.db2.gz PJRYDYUIQBUGFC-DEOSSOPVSA-N 1 0 419.529 3.862 50 30 biogenic HHEARO N#Cc1nc([C@H]2C[C@@H]2c2ccccc2)oc1N1CCC[N@H+](CCc2ccncc2)CC1 ZINC000096346268 568737613 /nfs/dbraw/zinc/73/76/13/568737613.db2.gz SRJMCJQPJNXTFK-YADHBBJMSA-N 1 0 413.525 3.967 50 30 HHEARO C[C@]12CCC[C@]3(CO3)[C@@H]1C[C@H]1[C@@H](C2)OC(=O)[C@@H]1C[NH2+]CCc1c[nH]c2ccccc12 ZINC000004085118 568940114 /nfs/dbraw/zinc/94/01/14/568940114.db2.gz QKDHNIHOHJXFFG-FFJKDALMSA-N 1 0 408.542 3.827 50 30 biogenic HHEARO C=C(Cl)Cn1c2cc(OC)c(OC)cc2cc(C[NH2+][C@H]2CCOC(C)(C)C2)c1=O ZINC000012157056 568993825 /nfs/dbraw/zinc/99/38/25/568993825.db2.gz LVOKTLUCSIMVNS-KRWDZBQOSA-N 1 0 420.937 3.818 50 30 HHEARO C=CCn1nc(C(=O)N2CCCCCC2)c2c1CC[C@H]([NH2+]C1Cc3ccccc3C1)C2 ZINC000014531495 569002964 /nfs/dbraw/zinc/00/29/64/569002964.db2.gz YZURTSINTCOMRP-NRFANRHFSA-N 1 0 418.585 3.700 50 30 HHEARO CC(C)(O)C#Cc1ccc(C[N@@H+]2CCC[C@@H](N3CCN(c4ccccc4)CC3)C2)s1 ZINC000020295275 569018737 /nfs/dbraw/zinc/01/87/37/569018737.db2.gz QNIQHXAMKJLEOB-JOCHJYFZSA-N 1 0 423.626 3.657 50 30 HHEARO C=CCOc1cccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCC[NH+](C)C)c1 ZINC000006621789 569074920 /nfs/dbraw/zinc/07/49/20/569074920.db2.gz MWLJJEHEEZUOFG-HOGKFDNTSA-N 1 0 420.509 3.625 50 30 HHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@H]1c1cccnc1 ZINC000006785130 569121486 /nfs/dbraw/zinc/12/14/86/569121486.db2.gz SNBXACOJHQFGEI-JBCNATCCSA-N 1 0 419.481 3.591 50 30 HHEARO Cc1ccc([C@@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCC[NH+](C)C)o1 ZINC000006813301 569136770 /nfs/dbraw/zinc/13/67/70/569136770.db2.gz NPKRVQQDCBBTMC-YDJIHCHBSA-N 1 0 408.454 3.708 50 30 HHEARO C[C@]12CCC[C@]3(CO3)[C@@H]1C[C@@H]1[C@H](C[NH+]3CCC(c4cccnc4)CC3)C(=O)O[C@@H]1C2 ZINC000012664322 569402721 /nfs/dbraw/zinc/40/27/21/569402721.db2.gz TYNKFXJRFRLLEB-NMVSFQQOSA-N 1 0 410.558 3.788 50 30 biogenic HHEARO Cc1cccc(N2CC[NH+](C[C@@H]3C(=O)O[C@@H]4C[C@@]5(C)CCC[C@]6(CO6)[C@@H]5C[C@H]34)CC2)c1 ZINC000082051442 569403167 /nfs/dbraw/zinc/40/31/67/569403167.db2.gz WXTWEPYEQCZEHU-WIAZEZMVSA-N 1 0 424.585 3.644 50 30 biogenic HHEARO C[NH+](C)CCCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@@H]1c1ccc(F)cc1 ZINC000009271013 571244388 /nfs/dbraw/zinc/24/43/88/571244388.db2.gz STYBEVPPYICBFS-MRJHHRETSA-N 1 0 422.456 3.945 50 30 HHEARO Cc1ccc[n+](C(C(=O)c2ccc(C)c([N+](=O)[O-])c2)C(=S)NCc2ccco2)c1 ZINC000003378784 960489158 /nfs/dbraw/zinc/48/91/58/960489158.db2.gz HJTLNTCYHDTUFF-UHFFFAOYSA-O 1 0 410.475 3.821 50 30 HHEARO COc1ccc(NC(=S)C(C(=O)c2ccc3c(c2)OCCO3)[n+]2ccccc2)cc1 ZINC000009539728 961651216 /nfs/dbraw/zinc/65/12/16/961651216.db2.gz XSDGMZJQZOCDOM-UHFFFAOYSA-O 1 0 421.498 3.805 50 30 HHEARO Cc1ccccc1CN1C[C@@H]2C[C@@H](c3ccc(C#CCCO)cc3)[N@@H+]3CCC[C@@]23C1=O ZINC000011711539 962169332 /nfs/dbraw/zinc/16/93/32/962169332.db2.gz KWMKZXINEIEZQG-KLJDGLGGSA-N 1 0 414.549 3.667 50 30 HHEARO C=CCn1nc(C(=O)N2CCCC2)c2c1CC[C@@H]([NH2+]CC1C3CC4CC(C3)CC1C4)C2 ZINC000014732664 962563927 /nfs/dbraw/zinc/56/39/27/962563927.db2.gz WQQUWLZFLFMQFW-GJBGWGSXSA-N 1 0 422.617 3.824 50 30 HHEARO C=CCSc1nnc([C@@H]2CCC[N@@H+](Cc3ccc(OC)c(OCC)c3)C2)n1C ZINC000014982767 962617240 /nfs/dbraw/zinc/61/72/40/962617240.db2.gz XYZOEAPEJWYBBG-QGZVFWFLSA-N 1 0 402.564 3.880 50 30 HHEARO COc1cc(/C=C\C(=O)Nc2cccc(CC[N@H+](C)C3CC3)c2)ccc1OCC#N ZINC000222124399 970101511 /nfs/dbraw/zinc/10/15/11/970101511.db2.gz QYCXILVAIHUUMH-XFFZJAGNSA-N 1 0 405.498 3.886 50 30 HHEARO COc1cc(C=NN2CC[NH+](Cc3cccc4ccccc43)CC2)cc(OC)c1O ZINC000254827152 970580228 /nfs/dbraw/zinc/58/02/28/970580228.db2.gz YXBASIHXTDDQPN-UHFFFAOYSA-N 1 0 405.498 3.714 50 30 HHEARO C(#Cc1cncnc1)c1ccc(C[NH2+][C@@H]2CCCN(C3Cc4ccccc4C3)C2)cc1 ZINC000022852957 518368542 /nfs/dbraw/zinc/36/85/42/518368542.db2.gz YWJUNLFNQNZWHG-AREMUKBSSA-N 1 0 408.549 3.598 50 30 HHEARO C[NH+](C)CCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@@H]1c1ccccc1F ZINC000102504076 521754475 /nfs/dbraw/zinc/75/44/75/521754475.db2.gz CSJDNABANVFQHY-NHFXJNLRSA-N 1 0 408.429 3.555 50 30 HHEARO C[NH+](C)CCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@@H]1c1ccc(Cl)cc1 ZINC000019582735 521755547 /nfs/dbraw/zinc/75/55/47/521755547.db2.gz VUIRZZFUHFXXIE-SFHVURJKSA-N 1 0 402.853 3.619 50 30 HHEARO COc1ccc([C@](C#N)(CCC[NH2+]CCNC(=O)c2ccco2)C(C)C)cc1OC ZINC000025759869 525443192 /nfs/dbraw/zinc/44/31/92/525443192.db2.gz INYSRCQTWJFVNG-QHCPKHFHSA-N 1 0 413.518 3.514 50 30 HHEARO OCCC#Cc1ccc(C[NH2+][C@@H]2CCCN(c3ccc(C(F)(F)F)cn3)C2)cc1 ZINC000012713259 527531317 /nfs/dbraw/zinc/53/13/17/527531317.db2.gz OOFJDSZARPYKBO-HXUWFJFHSA-N 1 0 403.448 3.593 50 30 HHEARO C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)ONC(=[NH2+])Cc1ccc([N+](=O)[O-])cc1 ZINC000004803913 557598976 /nfs/dbraw/zinc/59/89/76/557598976.db2.gz JEHOHFBZUHHASV-SNVBAGLBSA-N 1 0 412.229 3.727 50 30 HHEARO CCOc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCC[NH+](C)C)cc1 ZINC000020057406 558328709 /nfs/dbraw/zinc/32/87/09/558328709.db2.gz VQFPVNFMNZPYBV-JOCHJYFZSA-N 1 0 422.525 3.924 50 30 HHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@@H]1c1ccccc1OC ZINC000020135632 558337562 /nfs/dbraw/zinc/33/75/62/558337562.db2.gz IVMLKAHUIIRWIC-IBGZPJMESA-N 1 0 414.527 3.677 50 30 HHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@H]1c1ccc(OC)cc1 ZINC000020171026 558343393 /nfs/dbraw/zinc/34/33/93/558343393.db2.gz HRANIVDVFLVVDB-LJQANCHMSA-N 1 0 414.527 3.677 50 30 HHEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccc(C)cc2)cc1C ZINC000024081145 558587776 /nfs/dbraw/zinc/58/77/76/558587776.db2.gz PPLUILXNHILXPD-QFIPXVFZSA-N 1 0 422.525 3.842 50 30 HHEARO C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccc(C)cc2)cc1 ZINC000016946511 558809619 /nfs/dbraw/zinc/80/96/19/558809619.db2.gz DBVCPCBMVMVJRA-JOCHJYFZSA-N 1 0 420.509 3.700 50 30 HHEARO COc1ccc(C(=O)C[n+]2cc(Br)cc3ccccc32)cc1[N+](=O)[O-] ZINC000002471267 558970293 /nfs/dbraw/zinc/97/02/93/558970293.db2.gz GXSUWOAREBDPHE-UHFFFAOYSA-N 1 0 402.224 3.690 50 30 HHEARO Cc1cccc(C)c1Nc1c(-c2c[nH]c3ccccc23)nc2c[n+](CC(N)=O)ccn21 ZINC000004763259 559053991 /nfs/dbraw/zinc/05/39/91/559053991.db2.gz PELHSYXPIBTJEA-UHFFFAOYSA-O 1 0 411.489 3.616 50 30 HHEARO C[NH+](C)CCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc(F)cc1 ZINC000005576802 560624616 /nfs/dbraw/zinc/62/46/16/560624616.db2.gz PKFFKWUVHJRHLQ-WOOAAIBNSA-N 1 0 416.880 3.853 50 30 HHEARO C=CCOc1cccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CC[NH+](C)C)c1 ZINC000101313328 560791458 /nfs/dbraw/zinc/79/14/58/560791458.db2.gz GREIDRLRZQLTDB-HOGKFDNTSA-N 1 0 420.509 3.543 50 30 HHEARO C=CCOC[C@H](O)C[N@@H+](Cc1cccc(F)c1)C[C@H]1CC(c2ccc(F)cc2)=NO1 ZINC000104983352 560859089 /nfs/dbraw/zinc/85/90/89/560859089.db2.gz IKIQBRWKZMGAPU-FGZHOGPDSA-N 1 0 416.468 3.524 50 30 HHEARO Cc1cccc(N2CC[NH+](C[C@@H]3C(=O)O[C@@H]4C[C@@]5(C)CCC[C@H](C)[C@@]56O[C@H]6[C@H]34)CC2)c1 ZINC000105380165 560871354 /nfs/dbraw/zinc/87/13/54/560871354.db2.gz JMGOFRBCTALPQQ-QQPPOQDXSA-N 1 0 424.585 3.642 50 30 biogenic HHEARO C[NH+](C)CCCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@H]1c1ccc(Cl)cc1 ZINC000006787098 568459363 /nfs/dbraw/zinc/45/93/63/568459363.db2.gz IGLAAEFACNLALZ-GROYHEBESA-N 1 0 404.919 3.775 50 30 HHEARO C[NH+](C)CCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@@H]1c1ccc(F)cc1 ZINC000020134142 568589857 /nfs/dbraw/zinc/58/98/57/568589857.db2.gz HISSELCRWVMJMN-FQEVSTJZSA-N 1 0 408.429 3.712 50 30 HHEARO COc1cccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccc(C)cc2)c1 ZINC000020150012 568590692 /nfs/dbraw/zinc/59/06/92/568590692.db2.gz XXBZKGLGKONJFY-NRFANRHFSA-N 1 0 408.498 3.534 50 30 HHEARO CCCOc1cccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CC[NH+](C)C)c1 ZINC000020233962 568595441 /nfs/dbraw/zinc/59/54/41/568595441.db2.gz VLVOBQCJXCXMML-IBGZPJMESA-N 1 0 414.527 3.677 50 30 HHEARO CCCOc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CC[NH+](C)C)cc1 ZINC000020233130 568595501 /nfs/dbraw/zinc/59/55/01/568595501.db2.gz SMROCVRBNMPPGD-OAQYLSRUSA-N 1 0 408.498 3.615 50 30 HHEARO C=CCOc1cccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CC[NH+](CC)CC)c1 ZINC000020264973 568596504 /nfs/dbraw/zinc/59/65/04/568596504.db2.gz JAVREWLSDRMKRB-NRFANRHFSA-N 1 0 424.497 3.765 50 30 HHEARO CC(C)[C@](C)(C#N)NC(=O)C[NH2+][C@@H](c1ccc(F)c(F)c1)C(C)(C)N1CCCC1 ZINC000096012773 568685025 /nfs/dbraw/zinc/68/50/25/568685025.db2.gz HRIFSRQVBUIOMG-UNMCSNQZSA-N 1 0 406.521 3.524 50 30 HHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2cccc(OC)c2)[C@H]1c1ccccc1 ZINC000005799396 568734735 /nfs/dbraw/zinc/73/47/35/568734735.db2.gz KQTWEFSXRSGIPB-HOGKFDNTSA-N 1 0 422.525 3.849 50 30 HHEARO Cc1cccc(N2CC[NH+](C[C@@H]3C(=O)O[C@@H]4C[C@@]5(C)CCC[C@@]6(CO6)[C@@H]5C[C@H]34)CC2)c1 ZINC000059415293 568953233 /nfs/dbraw/zinc/95/32/33/568953233.db2.gz WXTWEPYEQCZEHU-MOHLLJBMSA-N 1 0 424.585 3.644 50 30 biogenic HHEARO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccccc2)cc1 ZINC000004311847 568961132 /nfs/dbraw/zinc/96/11/32/568961132.db2.gz IDSKRDRAAXFECX-NRFANRHFSA-N 1 0 408.498 3.615 50 30 HHEARO C=CCN(CC=C)Cc1c(C(=O)N2CC[NH+](C3CCCCC3)CC2)nc2ccccn21 ZINC000011934406 568992690 /nfs/dbraw/zinc/99/26/90/568992690.db2.gz MROUFXFJBVILBF-UHFFFAOYSA-N 1 0 421.589 3.599 50 30 HHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)C=Cc2ccco2)[C@H]1c1ccc(OC)cc1 ZINC000097553134 969161244 /nfs/dbraw/zinc/16/12/44/969161244.db2.gz ROKDICXTQCPVBQ-OTDUKCBNSA-N 1 0 424.497 3.608 50 30 HHEARO C=CCn1cc(C[NH2+]C[C@H]2C[C@@](C)(CO)N(CC)[C@H]2c2ccc(Cl)cc2)c(C)n1 ZINC000020866423 519281164 /nfs/dbraw/zinc/28/11/64/519281164.db2.gz KNSAWVUPPYMXSV-OIBXWCBGSA-N 1 0 416.997 3.955 50 30 HHEARO C=CCOc1cccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CC[NH+](C)C)c1 ZINC000004427163 557554459 /nfs/dbraw/zinc/55/44/59/557554459.db2.gz UPZTZUNOZLARFB-JOCHJYFZSA-N 1 0 420.509 3.700 50 30 HHEARO COc1cc(/C=N/N2CC[NH+](Cc3cccc4ccccc43)CC2)ccc1OC(C)=O ZINC000019849121 558295167 /nfs/dbraw/zinc/29/51/67/558295167.db2.gz COZHKDGUOZZDAB-YZSQISJMSA-N 1 0 417.509 3.925 50 30 HHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2cccc(OC)c2)[C@@H]1c1ccc(C)o1 ZINC000019973956 558317091 /nfs/dbraw/zinc/31/70/91/558317091.db2.gz TXYAINIHTLZWTG-FQEVSTJZSA-N 1 0 412.486 3.517 50 30 HHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2cc(C)ccc2C)[C@@H]1c1ccncc1 ZINC000019999096 558317563 /nfs/dbraw/zinc/31/75/63/558317563.db2.gz QUGLXIBBMHLJQJ-NRFANRHFSA-N 1 0 407.514 3.619 50 30 HHEARO C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccc(C)cc2)cc1 ZINC000020171950 558343610 /nfs/dbraw/zinc/34/36/10/558343610.db2.gz DBVCPCBMVMVJRA-QFIPXVFZSA-N 1 0 420.509 3.700 50 30 HHEARO CCC[N@H+](C)C[C@H]1CCN([C@@H](C)C(=O)Nc2sc3c(c2C#N)CCCCC3)C1 ZINC000072308819 558771269 /nfs/dbraw/zinc/77/12/69/558771269.db2.gz HOBKPAAZXPEGQH-DLBZAZTESA-N 1 0 402.608 3.879 50 30 HHEARO CCCCCCOc1ccc(N2C(=O)C[C@H](SC(NCC)=[NH+]CC)C2=O)cc1 ZINC000100050731 559129209 /nfs/dbraw/zinc/12/92/09/559129209.db2.gz SINCGSIIDIPGQV-SFHVURJKSA-N 1 0 405.564 3.996 50 30 HHEARO Cc1cc(C)cc(N2C(=O)C[n+]3ccccc3[C@H]2C(=O)Nc2ccc(Cl)cc2)c1 ZINC000005006344 559227333 /nfs/dbraw/zinc/22/73/33/559227333.db2.gz QJKQDAKMOLOLGR-QFIPXVFZSA-O 1 0 406.893 3.971 50 30 HHEARO CCc1cccc(C)c1N1C(=O)C[n+]2ccccc2[C@H]1C(=O)Nc1ccccc1C ZINC000005006491 559227437 /nfs/dbraw/zinc/22/74/37/559227437.db2.gz HUAPWIYCGBBIBB-DEOSSOPVSA-O 1 0 400.502 3.880 50 30 HHEARO Cc1ccccc1NC(=O)[C@H]1c2cccc[n+]2CC(=O)N1c1cccc(Cl)c1C ZINC000005006481 559227456 /nfs/dbraw/zinc/22/74/56/559227456.db2.gz JRXNVTIPMJCOIX-JOCHJYFZSA-O 1 0 406.893 3.971 50 30 HHEARO CCCOc1cccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CC[NH+](C)C)c1 ZINC000018159341 560780194 /nfs/dbraw/zinc/78/01/94/560780194.db2.gz JIWGPJBRVVFNPO-NRFANRHFSA-N 1 0 408.498 3.615 50 30 HHEARO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccc(C)cc2)cc1 ZINC000018178214 560781584 /nfs/dbraw/zinc/78/15/84/560781584.db2.gz UBKHNJPIYUSRQS-QFIPXVFZSA-N 1 0 422.525 3.924 50 30 HHEARO CC(C)COc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccccc2)cc1 ZINC000102170085 560808318 /nfs/dbraw/zinc/80/83/18/560808318.db2.gz XSYQEPHLEHOIPA-MOBKVPTQSA-N 1 0 422.525 3.705 50 30 HHEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccc(C)cc2)c(C)c1 ZINC000102864260 560832480 /nfs/dbraw/zinc/83/24/80/560832480.db2.gz FTLZGDLYMYAWNJ-HOGKFDNTSA-N 1 0 422.525 3.685 50 30 HHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@H]1c1ccccn1 ZINC000020192313 568593761 /nfs/dbraw/zinc/59/37/61/568593761.db2.gz CNDGLWWHXAYKHO-OAQYLSRUSA-N 1 0 407.514 3.700 50 30 HHEARO Cc1ccc([C@H]2C(C(=O)c3cc(C)c(C)cc3O)=C(O)C(=O)N2CCC[NH+](C)C)cc1 ZINC000020310037 568598404 /nfs/dbraw/zinc/59/84/04/568598404.db2.gz VAJVNTPKNPWYCY-QFIPXVFZSA-N 1 0 422.525 3.847 50 30 HHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccc(OC)cc1 ZINC000005799405 568734808 /nfs/dbraw/zinc/73/48/08/568734808.db2.gz XODWHYOQZUOGTH-HOGKFDNTSA-N 1 0 422.525 3.849 50 30 HHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccc(OC)cc1 ZINC000005799426 568734971 /nfs/dbraw/zinc/73/49/71/568734971.db2.gz XODWHYOQZUOGTH-MOBKVPTQSA-N 1 0 422.525 3.849 50 30 HHEARO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[N@H+]4C[C@@]5(C)CN(C)C[C@@](C)(C4)C5)[C@H]3C[C@@H]12 ZINC000004026776 568878117 /nfs/dbraw/zinc/87/81/17/568878117.db2.gz PFQRJCHPMNQUKS-GPXXFDTLSA-N 1 0 400.607 3.964 50 30 biogenic HHEARO C=C(C)COc1cc(C)cc2oc(=O)c(CC(=O)NC[C@@H]3CCC[N@H+]3CC)c(C)c12 ZINC000008764887 568983470 /nfs/dbraw/zinc/98/34/70/568983470.db2.gz JDICKYOKQGYCEM-SFHVURJKSA-N 1 0 412.530 3.508 50 30 biogenic HHEARO C=C(Cl)Cn1c2cc(C)ccc2cc(C[NH2+]C[C@H]2COc3ccccc3O2)c1=O ZINC000012331938 568994927 /nfs/dbraw/zinc/99/49/27/568994927.db2.gz VIVPQTBYQYRWGF-IBGZPJMESA-N 1 0 410.901 3.992 50 30 HHEARO CN(C(=O)c1ccc(C#CC(C)(C)O)cc1)[C@H]1CCC[N@@H+](C2Cc3ccccc3C2)C1 ZINC000012704463 568995734 /nfs/dbraw/zinc/99/57/34/568995734.db2.gz GIHZRZVDUBPPDP-DEOSSOPVSA-N 1 0 416.565 3.513 50 30 HHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@@H]1c1ccncc1 ZINC000006785268 569121621 /nfs/dbraw/zinc/12/16/21/569121621.db2.gz NGVZFDUTFPMPSA-MRJHHRETSA-N 1 0 419.481 3.591 50 30 HHEARO C=CCOC[C@H](O)C[N@H+](Cc1cccc(F)c1)C[C@@H]1CC(c2ccccc2C)=NO1 ZINC000169681881 569127936 /nfs/dbraw/zinc/12/79/36/569127936.db2.gz QDOJHBXEYVTYIG-YADHBBJMSA-N 1 0 412.505 3.693 50 30 HHEARO CC[N+](=O)Cc1ccc(O[C@@H](C(=O)c2ccc(Cl)cc2Cl)n2cncn2)cc1 ZINC000002358774 569385565 /nfs/dbraw/zinc/38/55/65/569385565.db2.gz OEBAKDKHAXEFQF-RCHMDRHMSA-N 1 0 419.268 3.995 50 30 HHEARO C[C@]12CCC[C@]3(CO3)[C@H]1C[C@@H]1[C@H](C[NH2+]CCc3c[nH]c4ccccc34)C(=O)O[C@@H]1C2 ZINC000082051850 569403191 /nfs/dbraw/zinc/40/31/91/569403191.db2.gz QKDHNIHOHJXFFG-FQPKLWCBSA-N 1 0 408.542 3.827 50 30 biogenic HHEARO C=CCC[C@@H](O)C[N@H+](Cc1nc2sc3c(c2c(=O)[nH]1)CC[C@H](C)C3)CC(C)C ZINC000036208003 518717723 /nfs/dbraw/zinc/71/77/23/518717723.db2.gz QXBWSIXUXTWQJK-JKSUJKDBSA-N 1 0 403.592 3.895 50 30 HHEARO C=CCC[C@@H](O)C[NH+]1CCN(c2nc(C)nc(C)c2Cc2cc(C)ccc2C)CC1 ZINC000036340302 518721485 /nfs/dbraw/zinc/72/14/85/518721485.db2.gz KQGKFQZYABXRPK-HSZRJFAPSA-N 1 0 408.590 3.750 50 30 HHEARO C=CCOC(=O)[C@H](CCCC[NH3+])NC(=O)OCC1c2ccccc2-c2ccccc21 ZINC000095093258 518976757 /nfs/dbraw/zinc/97/67/57/518976757.db2.gz KHXOBMIHCYCHQB-QFIPXVFZSA-N 1 0 408.498 3.752 50 30 HHEARO C=CCn1c(CC[NH+]2CCCCC2)nnc1SCC(=O)Nc1cc(F)ccc1F ZINC000032777058 519176809 /nfs/dbraw/zinc/17/68/09/519176809.db2.gz LRUWVNBDRGRWBO-UHFFFAOYSA-N 1 0 421.517 3.502 50 30 HHEARO CCN(CCC#N)c1ccc(C[NH2+]C[C@H]2CN(Cc3ccccc3)CCO2)c(C)c1 ZINC000023731131 520979266 /nfs/dbraw/zinc/97/92/66/520979266.db2.gz UHPHNTTUWVWRCP-VWLOTQADSA-N 1 0 406.574 3.726 50 30 HHEARO CCOc1ccc(NC(=O)[C@H]2c3cccc[n+]3CC(=O)N2c2ccc(Cl)cc2)cc1 ZINC000013366968 521112378 /nfs/dbraw/zinc/11/23/78/521112378.db2.gz XMBCRQCGPUJAGD-JOCHJYFZSA-O 1 0 422.892 3.753 50 30 HHEARO CCOc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CC[NH+](C)C)cc1 ZINC000020057842 521265508 /nfs/dbraw/zinc/26/55/08/521265508.db2.gz UZBPXNDYURPRNL-NRFANRHFSA-N 1 0 408.498 3.534 50 30 HHEARO C[NH+](C)CCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc(F)cc1 ZINC000020131192 521755512 /nfs/dbraw/zinc/75/55/12/521755512.db2.gz JABKYZXXEULFGV-SFHVURJKSA-N 1 0 402.853 3.619 50 30 HHEARO COCc1cc(C)nc(SCC[N+](C)(C)CC(=O)Nc2cccc(C)c2)c1C#N ZINC000037868557 522919876 /nfs/dbraw/zinc/91/98/76/522919876.db2.gz BTLMATVPJQDJHB-UHFFFAOYSA-O 1 0 413.567 3.524 50 30 HHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@@H]1c1ccc(C)o1 ZINC000019973791 558316840 /nfs/dbraw/zinc/31/68/40/558316840.db2.gz JDCOWNSORFQPQJ-SFHVURJKSA-N 1 0 402.516 3.960 50 30 HHEARO CCc1ccc([C@@H]2C(C(=O)c3ccc(OC)cc3C)=C(O)C(=O)N2CC[NH+](C)C)cc1 ZINC000020101302 558331727 /nfs/dbraw/zinc/33/17/27/558331727.db2.gz KVQNRFWSJNKVBP-JOCHJYFZSA-N 1 0 422.525 3.706 50 30 HHEARO C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccccc2F)cc1 ZINC000020171059 558343410 /nfs/dbraw/zinc/34/34/10/558343410.db2.gz AURPMZSYPFKSDI-NRFANRHFSA-N 1 0 424.472 3.530 50 30 HHEARO COc1ccc2c(c1OCc1ccccc1)[C@]13CC[N@H+](C)[C@H](C2)[C@@H]1C=C(OC)C(=O)C3 ZINC000015414921 558739221 /nfs/dbraw/zinc/73/92/21/558739221.db2.gz IHSQOOFCCVNVIB-UNVFRBQDSA-N 1 0 419.521 3.892 50 30 biogenic HHEARO C=C(C)C[N@@H+](CC)[C@@H]1CCc2c(sc3ncn(CCc4ccccn4)c(=O)c32)C1 ZINC000299780025 558841558 /nfs/dbraw/zinc/84/15/58/558841558.db2.gz BBFDVZPBGTUKTA-GOSISDBHSA-N 1 0 408.571 3.851 50 30 HHEARO C[NH+](C)CCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1cccs1 ZINC000005576774 560624569 /nfs/dbraw/zinc/62/45/69/560624569.db2.gz NEHGCBBCMAIWGZ-GROYHEBESA-N 1 0 404.919 3.775 50 30 HHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@@H]1c1ccccc1 ZINC000102498437 560812475 /nfs/dbraw/zinc/81/24/75/560812475.db2.gz WMGULXIGISFJIA-MOBKVPTQSA-N 1 0 422.525 3.849 50 30 HHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)C=Cc2ccco2)[C@@H]1c1ccc(OC)cc1 ZINC000020218956 568594883 /nfs/dbraw/zinc/59/48/83/568594883.db2.gz ROKDICXTQCPVBQ-GNNUASRNSA-N 1 0 424.497 3.608 50 30 HHEARO CC(C)[C@@](C)(C#N)NC(=O)C[NH2+][C@H](c1ccc(F)c(F)c1)C(C)(C)N1CCCC1 ZINC000096012774 568685218 /nfs/dbraw/zinc/68/52/18/568685218.db2.gz HRIFSRQVBUIOMG-IFMALSPDSA-N 1 0 406.521 3.524 50 30 HHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2cccc(OC)c2)[C@@H]1c1ccccc1 ZINC000005799411 568734731 /nfs/dbraw/zinc/73/47/31/568734731.db2.gz KQTWEFSXRSGIPB-MOBKVPTQSA-N 1 0 422.525 3.849 50 30 HHEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccc(C(C)C)cc2)cc1 ZINC000005799197 568734765 /nfs/dbraw/zinc/73/47/65/568734765.db2.gz SQNJDPRAMAAADH-HOGKFDNTSA-N 1 0 422.525 3.802 50 30 HHEARO Cc1ccc(-c2csc(C3=C(N)N(C4CC(C)(C)[NH2+]C(C)(C)C4)CC3=O)n2)cc1 ZINC000003281740 568871776 /nfs/dbraw/zinc/87/17/76/568871776.db2.gz UKWJQERRZHRZJZ-UHFFFAOYSA-N 1 0 410.587 3.940 50 30 HHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@@H]1c1cccs1 ZINC000004312435 568961118 /nfs/dbraw/zinc/96/11/18/568961118.db2.gz MKUQWGZGVRPEMM-WOOAAIBNSA-N 1 0 414.527 3.520 50 30 HHEARO C=C(C)[C@@H]1CC=C(C[NH+]2CCC3(CC[C@H](CNC(=O)C4CCOCC4)O3)CC2)CC1 ZINC000011788360 568992238 /nfs/dbraw/zinc/99/22/38/568992238.db2.gz JTXBUNKAQLIIHS-FYYLOGMGSA-N 1 0 416.606 3.845 50 30 HHEARO C=CCOC[C@H](O)C[N@@H+](Cc1ccccc1)C[C@H]1CC(c2ccc(Cl)cc2)=NO1 ZINC000104985054 569009728 /nfs/dbraw/zinc/00/97/28/569009728.db2.gz XJORAEFJNCZJOX-FGZHOGPDSA-N 1 0 414.933 3.899 50 30 HHEARO COc1ccc2c(ccc[n+]2CC(=O)c2ccc(I)cc2)c1 ZINC000004542991 569012531 /nfs/dbraw/zinc/01/25/31/569012531.db2.gz WRVRACNQVBLSLN-UHFFFAOYSA-N 1 0 404.227 3.623 50 30 HHEARO Cc1c(C[NH+]2CCC3(CN(C[C@H](C)c4ccccc4)C(=O)O3)CC2)cc(C#N)n1C ZINC000072421036 569384190 /nfs/dbraw/zinc/38/41/90/569384190.db2.gz IQRKSJJQFMZOOR-SFHVURJKSA-N 1 0 406.530 3.796 50 30 HHEARO Cc1ccccc1OCC(=O)N1CCC[C@]2(C1)Nc1cccnc1[NH+]=C2NC(C)(C)C ZINC000096309863 969042756 /nfs/dbraw/zinc/04/27/56/969042756.db2.gz HNMAAJTWMVPCFU-XMMPIXPASA-N 1 0 421.545 3.865 50 30 biogenic HHEARO Cc1ccccc1OCC(=O)N1CCC[C@@]2(C1)Nc1cccnc1[NH+]=C2NC(C)(C)C ZINC000096309864 969042933 /nfs/dbraw/zinc/04/29/33/969042933.db2.gz HNMAAJTWMVPCFU-DEOSSOPVSA-N 1 0 421.545 3.865 50 30 biogenic HHEARO C=CCc1cc(C[NH+]2CCN(Cc3ccc(OC)c(F)c3)CC2)c(O)c(OC)c1 ZINC000022776653 519130057 /nfs/dbraw/zinc/13/00/57/519130057.db2.gz INKOWKRUGBIHQE-UHFFFAOYSA-N 1 0 400.494 3.595 50 30 HHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@@H]1c1ccc(C)cc1 ZINC000020171500 520655927 /nfs/dbraw/zinc/65/59/27/520655927.db2.gz LQTGBYRXOJHDFC-QFIPXVFZSA-N 1 0 422.525 3.924 50 30 HHEARO COc1ccc(CC[N@H+](C)CC(=O)N(C)[C@H](C#N)c2ccccc2Cl)cc1OC ZINC000005668524 557667657 /nfs/dbraw/zinc/66/76/57/557667657.db2.gz PVXGSHSRWXPZLD-LJQANCHMSA-N 1 0 415.921 3.555 50 30 HHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@@H]1c1ccncc1 ZINC000019973779 558316542 /nfs/dbraw/zinc/31/65/42/558316542.db2.gz HNECRDNDDKIJHX-NRFANRHFSA-N 1 0 407.514 3.700 50 30 HHEARO CCOc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CC[NH+](C)C)cc1 ZINC000020057843 558329019 /nfs/dbraw/zinc/32/90/19/558329019.db2.gz UZBPXNDYURPRNL-OAQYLSRUSA-N 1 0 408.498 3.534 50 30 HHEARO CC(C)Oc1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CC[NH+](C)C)cc1 ZINC000020227930 558349555 /nfs/dbraw/zinc/34/95/55/558349555.db2.gz TUMWLGKKNRMTLE-IBGZPJMESA-N 1 0 414.527 3.675 50 30 HHEARO C[NH+](C)CCN1C(=O)C(O)=C(C(=O)c2ccco2)[C@H]1c1ccc(Cl)c(Cl)c1 ZINC000013571261 558542171 /nfs/dbraw/zinc/54/21/71/558542171.db2.gz WBBQEUBJEMDAIG-MRXNPFEDSA-N 1 0 409.269 3.726 50 30 HHEARO Cn1c(CCCCCCC(=O)NO)[nH+]c2cc(N(CCCl)CCCl)ccc21 ZINC000068244536 558809228 /nfs/dbraw/zinc/80/92/28/558809228.db2.gz GISXTRIGVCKQBX-UHFFFAOYSA-N 1 0 415.365 3.856 50 30 HHEARO Cc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccc(OC(C)C)cc2)cc1 ZINC000017147170 558824076 /nfs/dbraw/zinc/82/40/76/558824076.db2.gz BNIHDTPBNJWJGC-QFIPXVFZSA-N 1 0 422.525 3.922 50 30 HHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@@H]1c1ccc(OC)cc1 ZINC000005408360 560583502 /nfs/dbraw/zinc/58/35/02/560583502.db2.gz HAJSCWWFQYTTSQ-MOBKVPTQSA-N 1 0 422.525 3.767 50 30 HHEARO C[NH+](C)CCCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@@H]1c1ccc(Cl)cc1 ZINC000005576815 560624755 /nfs/dbraw/zinc/62/47/55/560624755.db2.gz JUOPXULQDPTYPQ-WOOAAIBNSA-N 1 0 416.880 3.853 50 30 HHEARO C=CCOC[C@@H](O)C[N@@H+](Cc1cccc(F)c1)C[C@H]1CC(c2ccc(F)cc2)=NO1 ZINC000104983356 560859163 /nfs/dbraw/zinc/85/91/63/560859163.db2.gz IKIQBRWKZMGAPU-FCHUYYIVSA-N 1 0 416.468 3.524 50 30 HHEARO CCOc1ccc(N2C(=O)C[n+]3ccccc3[C@H]2C(=O)Nc2ccc(Cl)cc2)cc1 ZINC000020116506 568589483 /nfs/dbraw/zinc/58/94/83/568589483.db2.gz DWVCEGPEIWSYFX-QFIPXVFZSA-O 1 0 422.892 3.753 50 30 HHEARO C[NH+](C)CCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@@H]1c1cccc(F)c1 ZINC000020150211 568590656 /nfs/dbraw/zinc/59/06/56/568590656.db2.gz OPPSDIZZIJYYMK-FQEVSTJZSA-N 1 0 408.429 3.712 50 30 HHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@@H]1c1cccs1 ZINC000020188399 568593319 /nfs/dbraw/zinc/59/33/19/568593319.db2.gz OKHOYBWEGHROIB-IBGZPJMESA-N 1 0 414.527 3.677 50 30 HHEARO COc1cccc2cc(C(=O)C3=C(O)C(=O)N(CCC[NH+](C)C)[C@H]3c3ccco3)oc21 ZINC000020219427 568594999 /nfs/dbraw/zinc/59/49/99/568594999.db2.gz XYWRGUTVPXKZIH-IBGZPJMESA-N 1 0 424.453 3.564 50 30 HHEARO CC(C)[C@](C)(C#N)NC(=O)C[NH2+][C@H](c1ccc(F)c(F)c1)C(C)(C)N1CCCC1 ZINC000096012775 568685076 /nfs/dbraw/zinc/68/50/76/568685076.db2.gz HRIFSRQVBUIOMG-IRLDBZIGSA-N 1 0 406.521 3.524 50 30 HHEARO N#Cc1c2c(c(NCc3ccccc3)nc1NCCO)CN(Cc1ccccc1)CC2 ZINC000024983726 568710295 /nfs/dbraw/zinc/71/02/95/568710295.db2.gz PPCKVFYTPXMPAJ-UHFFFAOYSA-N 1 0 413.525 3.528 50 30 HHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1ccco1 ZINC000005799446 568735053 /nfs/dbraw/zinc/73/50/53/568735053.db2.gz DODMOQIXSKEUEV-SELCWUDQSA-N 1 0 402.878 3.697 50 30 HHEARO C=CCOc1ccc(C[NH2+]CCSc2nnnn2-c2ccccc2)cc1OCC ZINC000008254472 568978325 /nfs/dbraw/zinc/97/83/25/568978325.db2.gz SFZQKSIUZSRXQL-UHFFFAOYSA-N 1 0 411.531 3.508 50 30 HHEARO C=CCn1nc(C(=O)N2CCCCCC2)c2c1CC[C@@H]([NH2+]Cc1ccccc1F)C2 ZINC000014743120 569003587 /nfs/dbraw/zinc/00/35/87/569003587.db2.gz XZWFLQWJNGPCND-LJQANCHMSA-N 1 0 410.537 3.872 50 30 HHEARO Cc1ccc(C(=O)C[n+]2cc(Br)cc(Br)c2)cc1[N+](=O)[O-] ZINC000001955984 569059915 /nfs/dbraw/zinc/05/99/15/569059915.db2.gz UCHTZIQOFSGPQN-UHFFFAOYSA-N 1 0 415.061 3.599 50 30 aggregator HHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@@H]1c1cccnc1 ZINC000006785263 569121698 /nfs/dbraw/zinc/12/16/98/569121698.db2.gz SNBXACOJHQFGEI-MRJHHRETSA-N 1 0 419.481 3.591 50 30 HHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@@H]1c1ccccc1F ZINC000006785327 569121748 /nfs/dbraw/zinc/12/17/48/569121748.db2.gz ACKGTYQNXZCGIK-GHNGSUTGSA-N 1 0 402.491 3.651 50 30 HHEARO COc1ccc(Br)cc1CN(C)[C@H](C)C(=O)Nc1cccc(C#N)c1 ZINC000007266322 569230952 /nfs/dbraw/zinc/23/09/52/569230952.db2.gz ZDJQFNMPIXXURM-CYBMUJFWSA-N 1 0 402.292 3.788 50 30 HHEARO CC[NH+]1CCN([C@H](C)CNc2oc(Cc3cccc4ccccc43)nc2C#N)CC1 ZINC000526052261 569239805 /nfs/dbraw/zinc/23/98/05/569239805.db2.gz MAIRASUOZNDXJQ-GOSISDBHSA-N 1 0 403.530 3.728 50 30 HHEARO CCCCCCOC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CC[NH+](CC)CC1 ZINC000002265467 569325669 /nfs/dbraw/zinc/32/56/69/569325669.db2.gz LESCIQXAQACJGP-SFHVURJKSA-N 1 0 409.534 3.502 50 30 HHEARO Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccc(Cl)cc2)s1 ZINC000017996113 569382449 /nfs/dbraw/zinc/38/24/49/569382449.db2.gz KVQXJEUTZRACHL-INIZCTEOSA-N 1 0 419.934 3.553 50 30 HHEARO C=CCOc1cccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2CCC[NH+](C)C)c1 ZINC000002428659 569398802 /nfs/dbraw/zinc/39/88/02/569398802.db2.gz AWDIDFRSAWZOCR-JOCHJYFZSA-N 1 0 418.493 3.855 50 30 HHEARO COC(=O)c1c(F)cc(C#N)cc1NCc1ccc(C[NH+]2C[C@@H](C)O[C@H](C)C2)cc1 ZINC000079057986 569426085 /nfs/dbraw/zinc/42/60/85/569426085.db2.gz VKBOMHAOOBYDFY-HZPDHXFCSA-N 1 0 411.477 3.705 50 30 HHEARO C[N@@H+]1CCc2nc(SCC(=O)Nc3c(Cl)cccc3Cl)c(C#N)cc2C1 ZINC000019852661 569431096 /nfs/dbraw/zinc/43/10/96/569431096.db2.gz OSBFGPOOCHZKQR-UHFFFAOYSA-N 1 0 407.326 3.979 50 30 HHEARO C=CC[N@@H+](C[C@@H](O)COc1ccccc1)C[C@H]1CC(c2ccc(Cl)cc2)=NO1 ZINC000245326670 571225026 /nfs/dbraw/zinc/22/50/26/571225026.db2.gz GWYHXZKNWSHKOV-TZIWHRDSSA-N 1 0 400.906 3.761 50 30 HHEARO