smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C=CCNC(=O)C[NH+]1CCN(Cc2csc(Cc3ccc(Cl)cc3)n2)CC1 ZINC000029710617 518890631 /nfs/dbraw/zinc/89/06/31/518890631.db2.gz GDAKRLHECGLMLZ-UHFFFAOYSA-N 1 2 404.967 2.807 50 30 HFEALO CC(C)[C@](C)(C#N)NC(=O)CN1CC[NH+](Cc2ccc(OC(F)(F)F)cc2)CC1 ZINC000027772847 519828912 /nfs/dbraw/zinc/82/89/12/519828912.db2.gz CVTSSGQPYWVNCY-IBGZPJMESA-N 1 2 412.456 2.757 50 30 HFEALO CC(=O)N(c1cccc(F)c1)C1=C(N2CC[NH+](C)CC2)C(=O)c2ccccc2C1=O ZINC000004362457 558460707 /nfs/dbraw/zinc/46/07/07/558460707.db2.gz BWVBEKDWAUAJMY-UHFFFAOYSA-N 1 2 407.445 2.717 50 30 HFEALO Cc1nn(CCC#N)c(C)c1CCC(=O)N1CC[NH+](Cc2ccc3c(c2)CCO3)CC1 ZINC000024050499 558586826 /nfs/dbraw/zinc/58/68/26/558586826.db2.gz DOMMCIJZVITGNK-UHFFFAOYSA-N 1 2 421.545 2.626 50 30 HFEALO Cc1cccc(C(=O)N[C@H](C(=O)N2CC[NH+](Cc3ccc(C#N)cc3)CC2)C(C)C)c1 ZINC000023437454 559174178 /nfs/dbraw/zinc/17/41/78/559174178.db2.gz DTKBNALGAHONJD-QHCPKHFHSA-N 1 2 418.541 2.966 50 30 HFEALO COc1ccc(Cl)cc1C(=O)N1CC[NH+](CCn2c(C)c(C)c(C#N)c2N)CC1 ZINC000023990100 559187072 /nfs/dbraw/zinc/18/70/72/559187072.db2.gz SEHCFTYARWWPNX-UHFFFAOYSA-N 1 2 415.925 2.679 50 30 HFEALO C[NH+](C)c1ccc(N2/C(=N/C(=O)CC(C)(C)C)S[C@H]3CS(=O)(=O)C[C@H]32)cc1 ZINC000005323070 560568609 /nfs/dbraw/zinc/56/86/09/560568609.db2.gz KTACRQANPGRXGS-HYLQGWQCSA-N 1 2 409.577 2.790 50 30 HFEALO C[NH+](C)c1ccc(N2/C(=N\C(=O)C3CCCCC3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1 ZINC000102658169 560819158 /nfs/dbraw/zinc/81/91/58/560819158.db2.gz DFSGCZVUNULZFM-CQOSDQHZSA-N 1 2 421.588 2.934 50 30 HFEALO O=C(C=Cc1ccco1)C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@@H]1c1ccco1 ZINC000102704767 560820533 /nfs/dbraw/zinc/82/05/33/560820533.db2.gz FFAJCXHWSCDTPL-FGBDSKPWSA-N 1 2 412.442 2.573 50 30 HFEALO Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(CCCn2cc[nH+]c2)[C@H]1c1ccccc1 ZINC000102737481 560824486 /nfs/dbraw/zinc/82/44/86/560824486.db2.gz FNGJOTBMPPTVMM-NHFXJNLRSA-N 1 2 419.485 2.745 50 30 HFEALO C=CCOC[C@H](O)C[N@@H+](Cc1nc2sc3c(c2c(=O)[nH]1)CC[C@H](C)C3)C1CC1 ZINC000104990774 560859271 /nfs/dbraw/zinc/85/92/71/560859271.db2.gz CDFNUNLAZMVHST-DZGCQCFKSA-N 1 2 403.548 2.637 50 30 HFEALO C=CCOC[C@H](O)C[N@H+](Cc1nc2sc3c(c2c(=O)[nH]1)CC[C@H](C)C3)C1CC1 ZINC000104990774 560859273 /nfs/dbraw/zinc/85/92/73/560859273.db2.gz CDFNUNLAZMVHST-DZGCQCFKSA-N 1 2 403.548 2.637 50 30 HFEALO CCc1cccc(NC(=NC(=O)c2cccc(OC)c2)NCC[NH+]2CCOCC2)c1 ZINC000046134311 568429835 /nfs/dbraw/zinc/42/98/35/568429835.db2.gz RBPWMCQTIOTFDX-UHFFFAOYSA-N 1 2 410.518 2.788 50 30 HFEALO COc1ccc(NC(=NC(=O)c2ccc(C)c(C)c2)NCC[NH+]2CCOCC2)cc1 ZINC000046134332 568429903 /nfs/dbraw/zinc/42/99/03/568429903.db2.gz NYPGWSCCHQFZPR-UHFFFAOYSA-N 1 2 410.518 2.842 50 30 HFEALO COc1cccc(C(=O)N=C(NCC[NH+]2CCOCC2)Nc2cccc(C)c2C)c1 ZINC000046134640 568430096 /nfs/dbraw/zinc/43/00/96/568430096.db2.gz IUPHLMKLNCZEDA-UHFFFAOYSA-N 1 2 410.518 2.842 50 30 HFEALO CCc1ccc(NC(=NC(=O)c2cccc(OC)c2)NCC[NH+]2CCOCC2)cc1 ZINC000046140744 568430147 /nfs/dbraw/zinc/43/01/47/568430147.db2.gz PNSAACVDZZZKCT-UHFFFAOYSA-N 1 2 410.518 2.788 50 30 HFEALO N#Cc1ccc(C(=O)NCC[NH+]2CCN(c3nc4c(cccc4F)s3)CC2)cc1 ZINC000056949761 568821972 /nfs/dbraw/zinc/82/19/72/568821972.db2.gz XAGTYTNYOFBSGE-UHFFFAOYSA-N 1 2 409.490 2.859 50 30 HFEALO CC(=O)NCc1ccc(C(=O)N/C(NC[C@H]2CCCO2)=[NH+]/c2cccc(C)c2)cc1 ZINC000015828146 569011848 /nfs/dbraw/zinc/01/18/48/569011848.db2.gz GYBWCGKISBGHEV-OAQYLSRUSA-N 1 2 408.502 2.817 50 30 HFEALO C=CC[N@H+](Cc1nc2sc3c(c2c(=O)[nH]1)CC[C@@H](C)C3)C[C@H](O)COC(C)C ZINC000036205121 518801710 /nfs/dbraw/zinc/80/17/10/518801710.db2.gz GSBGRLNGVOXOPH-CABCVRRESA-N 1 2 405.564 2.883 50 30 HFEALO C=CC[N@@H+](Cc1nc2sc3c(c2c(=O)[nH]1)CC[C@@H](C)C3)C[C@H](O)COC(C)C ZINC000036205121 518801718 /nfs/dbraw/zinc/80/17/18/518801718.db2.gz GSBGRLNGVOXOPH-CABCVRRESA-N 1 2 405.564 2.883 50 30 HFEALO C=CCc1ccccc1OC[C@@H](O)C[NH+]1CCN(C(=O)c2ccc(C)s2)CC1 ZINC000055170254 519146201 /nfs/dbraw/zinc/14/62/01/519146201.db2.gz GTRYIQHGCYVKAV-IBGZPJMESA-N 1 2 400.544 2.983 50 30 HFEALO CC(=O)NCc1ccc(C(=O)N/C(NC[C@H]2CCCO2)=[NH+]/c2ccccc2C)cc1 ZINC000015828118 519676176 /nfs/dbraw/zinc/67/61/76/519676176.db2.gz LHYVSWWCDBSAOE-HXUWFJFHSA-N 1 2 408.502 2.817 50 30 HFEALO Cc1ccccc1Nc1nc(N)nc(CN2CC[NH+](Cc3ccc(C#N)cc3)CC2)n1 ZINC000032665110 525275291 /nfs/dbraw/zinc/27/52/91/525275291.db2.gz AFZBWVFFZMRNNJ-UHFFFAOYSA-N 1 2 414.517 2.695 50 30 HFEALO COc1cccc(/C=C2\Oc3c(ccc(O)c3CN3CC[NH+](C)CC3)C2=O)c1OC ZINC000020611487 525767555 /nfs/dbraw/zinc/76/75/55/525767555.db2.gz PEQIPXHWFZSVCH-MOSHPQCFSA-N 1 2 410.470 2.773 50 30 biogenic HFEALO N#CCCN(C(=O)CN1CC[NH+](Cc2ccc3c(c2)OCO3)CC1)c1ccc(F)cc1 ZINC000022772814 526448965 /nfs/dbraw/zinc/44/89/65/526448965.db2.gz YCFQJFDPGSYOGS-UHFFFAOYSA-N 1 2 424.476 2.619 50 30 HFEALO N#Cc1ccc(C[NH+]2CCN(C(=O)c3ccccc3C(=O)N3CCCC3)CC2)cc1 ZINC000040158111 526613984 /nfs/dbraw/zinc/61/39/84/526613984.db2.gz LVHPWULQUYPGDZ-UHFFFAOYSA-N 1 2 402.498 2.752 50 30 HFEALO N#CCCN(Cc1ccco1)C(=O)C[NH+]1CCC(n2c(=O)[nH]c3ccccc32)CC1 ZINC000014019784 558614141 /nfs/dbraw/zinc/61/41/41/558614141.db2.gz RKOKIIBCBFXHPQ-UHFFFAOYSA-N 1 2 407.474 2.502 50 30 HFEALO O=C1C[C@@H](SC(Nc2ccccc2)=[NH+]CCO)C(=O)N1c1ccc(Cl)cc1 ZINC000102846374 559153243 /nfs/dbraw/zinc/15/32/43/559153243.db2.gz AZNDESOFFHVUNB-MRXNPFEDSA-N 1 2 403.891 2.975 50 30 HFEALO Cc1n[nH]c(C)c1C(=O)C1=C(O)C(=O)N(CCCn2cc[nH+]c2)[C@@H]1c1ccccc1F ZINC000102736298 560823004 /nfs/dbraw/zinc/82/30/04/560823004.db2.gz VSMRXXBKKHXKHS-LFVOPCPISA-N 1 2 423.448 2.874 50 30 HFEALO COc1cccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2ccccn2)c1 ZINC000102803421 560826569 /nfs/dbraw/zinc/82/65/69/560826569.db2.gz BSCFGQIMFDUAJR-YDJIHCHBSA-N 1 2 418.453 2.799 50 30 HFEALO CCOc1ccc(C(=O)N=C(NCC[NH+]2CCOCC2)Nc2ccccc2C)cc1 ZINC000046133657 568429741 /nfs/dbraw/zinc/42/97/41/568429741.db2.gz PMEWTSMYSOCKAT-UHFFFAOYSA-N 1 2 410.518 2.924 50 30 HFEALO Cc1cc(C)cc(NC(=NC(=O)c2ccc3c(c2)OCO3)NCC[NH+]2CCOCC2)c1 ZINC000046134544 568429933 /nfs/dbraw/zinc/42/99/33/568429933.db2.gz WJAPDHSTLOKAHA-UHFFFAOYSA-N 1 2 424.501 2.562 50 30 HFEALO COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2cccnc2)cc1 ZINC000002470003 568773122 /nfs/dbraw/zinc/77/31/22/568773122.db2.gz JNKSISOSNFBRTM-HXUWFJFHSA-N 1 2 418.453 2.955 50 30 HFEALO C=CCNC(=O)N1CC[NH+]([C@@H](C(=O)NCc2ccccc2F)C2CCCC2)CC1 ZINC000036310632 569131770 /nfs/dbraw/zinc/13/17/70/569131770.db2.gz HYBUGGLQPBXWLG-HXUWFJFHSA-N 1 2 402.514 2.514 50 30 HFEALO CCC(CC)C(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc([NH+](C)C)cc1 ZINC000017028962 569272203 /nfs/dbraw/zinc/27/22/03/569272203.db2.gz YALBQUNRRKSQPX-BPNFLLTHSA-N 1 2 409.577 2.790 50 30 HFEALO Cc1c([NH+]=Cc2ccc(N3CCOCC3)c([N+](=O)[O-])c2)c(=O)n(-c2ccccc2)n1C ZINC000252427020 569285188 /nfs/dbraw/zinc/28/51/88/569285188.db2.gz RMFKHNFCLLMFGL-UHFFFAOYSA-N 1 2 421.457 2.980 50 30 HFEALO C=C(C)Cn1c(=O)c2c(nc3n2[C@H](C)C(C)=[NH+]N3Cc2ccccc2F)n(C)c1=O ZINC000008706130 571103483 /nfs/dbraw/zinc/10/34/83/571103483.db2.gz GEGYNZYTUWVYNS-CQSZACIVSA-N 1 2 410.453 2.569 50 30 HFEALO CC(=O)N1CCC[N@H+](CC(=O)Nc2c(C#N)c(C)c(C)n2Cc2ccccc2)CC1 ZINC000040018029 571138055 /nfs/dbraw/zinc/13/80/55/571138055.db2.gz YLFILRQKPLDVDK-UHFFFAOYSA-N 1 2 407.518 2.518 50 30 HFEALO CC(=O)N1CCC[N@@H+](CC(=O)Nc2c(C#N)c(C)c(C)n2Cc2ccccc2)CC1 ZINC000040018029 571138058 /nfs/dbraw/zinc/13/80/58/571138058.db2.gz YLFILRQKPLDVDK-UHFFFAOYSA-N 1 2 407.518 2.518 50 30 HFEALO C=CC[N@H+](Cc1nc2sc3c(c2c(=O)[nH]1)CCCC3)C[C@@H](O)COC(=O)CCC ZINC000036158769 518800739 /nfs/dbraw/zinc/80/07/39/518800739.db2.gz SBLKAYMPQOVXOK-CQSZACIVSA-N 1 2 419.547 2.556 50 30 HFEALO C=CC[N@@H+](Cc1nc2sc3c(c2c(=O)[nH]1)CCCC3)C[C@@H](O)COC(=O)CCC ZINC000036158769 518800747 /nfs/dbraw/zinc/80/07/47/518800747.db2.gz SBLKAYMPQOVXOK-CQSZACIVSA-N 1 2 419.547 2.556 50 30 HFEALO C=CC[N@H+](Cc1nc2sc3c(c2c(=O)[nH]1)CCC3)C[C@@H](O)COCc1ccco1 ZINC000036160043 518801600 /nfs/dbraw/zinc/80/16/00/518801600.db2.gz UFDUZBIVMJOCQE-CQSZACIVSA-N 1 2 415.515 2.632 50 30 HFEALO C=CC[N@@H+](Cc1nc2sc3c(c2c(=O)[nH]1)CCC3)C[C@@H](O)COCc1ccco1 ZINC000036160043 518801604 /nfs/dbraw/zinc/80/16/04/518801604.db2.gz UFDUZBIVMJOCQE-CQSZACIVSA-N 1 2 415.515 2.632 50 30 HFEALO C=CC[N@H+](Cc1nc2sc3c(c2c(=O)[nH]1)CCCC3)C[C@H](O)COC(=O)CCC ZINC000036158772 518801793 /nfs/dbraw/zinc/80/17/93/518801793.db2.gz SBLKAYMPQOVXOK-AWEZNQCLSA-N 1 2 419.547 2.556 50 30 HFEALO C=CC[N@@H+](Cc1nc2sc3c(c2c(=O)[nH]1)CCCC3)C[C@H](O)COC(=O)CCC ZINC000036158772 518801799 /nfs/dbraw/zinc/80/17/99/518801799.db2.gz SBLKAYMPQOVXOK-AWEZNQCLSA-N 1 2 419.547 2.556 50 30 HFEALO O=C(c1cccs1)C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@@H]1c1cccs1 ZINC000104210146 526950646 /nfs/dbraw/zinc/95/06/46/526950646.db2.gz NWRVXISVSDIABU-GROYHEBESA-N 1 2 418.540 2.954 50 30 HFEALO O=C(c1ccco1)C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@H]1c1ccccc1F ZINC000019994593 558317525 /nfs/dbraw/zinc/31/75/25/558317525.db2.gz ITYWUGOJTWAQCJ-IBGZPJMESA-N 1 2 414.433 2.719 50 30 HFEALO [NH2+]=C(NOC(=O)c1ccc(I)cc1)c1ccc([N+](=O)[O-])cc1 ZINC000015768966 558752339 /nfs/dbraw/zinc/75/23/39/558752339.db2.gz QYXFLNVBWMPKAT-UHFFFAOYSA-N 1 2 411.155 2.677 50 30 HFEALO Cc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@@H]2c2cccnc2)cc1 ZINC000017179884 558824957 /nfs/dbraw/zinc/82/49/57/558824957.db2.gz JIHZHXAXGMNUNS-OAQYLSRUSA-N 1 2 421.497 2.691 50 30 HFEALO Cc1n[nH]c(C)c1C(=O)C1=C(O)C(=O)N(CCCn2cc[nH+]c2)[C@H]1c1ccccc1 ZINC000013720092 558859589 /nfs/dbraw/zinc/85/95/89/558859589.db2.gz IXYNPOYMUQCLKH-IBGZPJMESA-N 1 2 405.458 2.892 50 30 HFEALO CC[NH+](CC)c1ccc(N2/C(=N/C(=O)C(C)C)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1 ZINC000005377766 560575043 /nfs/dbraw/zinc/57/50/43/560575043.db2.gz XYELVXZVUQPNJA-CMQBPOAVSA-N 1 2 409.577 2.790 50 30 HFEALO O=C(c1cccs1)C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@@H]1c1ccccc1 ZINC000102493885 560812262 /nfs/dbraw/zinc/81/22/62/560812262.db2.gz ZOLSTIVIYXBTOC-LFVOPCPISA-N 1 2 412.511 2.892 50 30 HFEALO O=C(C1=C(O)C(=O)N(CCCn2cc[nH+]c2)[C@H]1c1ccccn1)c1ccc(F)cc1 ZINC000102805169 560827103 /nfs/dbraw/zinc/82/71/03/560827103.db2.gz DMIAGCYPCOKRNB-WOOAAIBNSA-N 1 2 406.417 2.929 50 30 HFEALO O=C(C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@H]1c1cccs1)c1ccccc1 ZINC000102882017 560833968 /nfs/dbraw/zinc/83/39/68/560833968.db2.gz DJVJKZZQUACHMY-WOOAAIBNSA-N 1 2 412.511 2.892 50 30 HFEALO CCOc1ccc(NC(=NC(=O)c2ccc(C)cc2)NCC[NH+]2CCOCC2)cc1 ZINC000046133525 568429662 /nfs/dbraw/zinc/42/96/62/568429662.db2.gz OSDNBQARQAPSNQ-UHFFFAOYSA-N 1 2 410.518 2.924 50 30 HFEALO CN(C(=O)C[NH+]1CCN(c2ccc(C(F)(F)F)cn2)CC1)C1(C#N)CCCCC1 ZINC000007018260 568467805 /nfs/dbraw/zinc/46/78/05/568467805.db2.gz GHSMJFZVAXPCTP-UHFFFAOYSA-N 1 2 409.456 2.907 50 30 HFEALO COc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccccc2F)c(O)c1 ZINC000020309657 568598161 /nfs/dbraw/zinc/59/81/61/568598161.db2.gz NDLHTKJHXUQAEG-IBGZPJMESA-N 1 2 414.433 2.680 50 30 HFEALO C=CCOC[C@H](O)C[N@@H+](CC=C)Cc1nc(=O)c2c3c(sc2[nH]1)C[C@@H](C)CC3 ZINC000230093696 568841048 /nfs/dbraw/zinc/84/10/48/568841048.db2.gz GOHCMPWZCMMBKF-LSDHHAIUSA-N 1 2 403.548 2.661 50 30 HFEALO C=CCOC[C@H](O)C[N@H+](CC=C)Cc1nc(=O)c2c3c(sc2[nH]1)C[C@@H](C)CC3 ZINC000230093696 568841049 /nfs/dbraw/zinc/84/10/49/568841049.db2.gz GOHCMPWZCMMBKF-LSDHHAIUSA-N 1 2 403.548 2.661 50 30 HFEALO Cn1c2ccccc2nc1SCC(=O)N1CC[NH+](Cc2ccc(C#N)cc2)CC1 ZINC000025685657 568908961 /nfs/dbraw/zinc/90/89/61/568908961.db2.gz UVJYIHCQPPFMQP-UHFFFAOYSA-N 1 2 405.527 2.881 50 30 HFEALO C=CCN1C(=O)/C(=C\c2cc(C)n(-c3ccc([NH+](C)C)cc3)c2C)C(=O)NC1=S ZINC000019877899 569018553 /nfs/dbraw/zinc/01/85/53/569018553.db2.gz YKQMDNSBCBZABH-UYRXBGFRSA-N 1 2 408.527 2.973 50 30 HFEALO O=C(C=Cc1ccco1)C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@H]1c1ccco1 ZINC000102699302 569041282 /nfs/dbraw/zinc/04/12/82/569041282.db2.gz FFAJCXHWSCDTPL-QTHPFAOPSA-N 1 2 412.442 2.573 50 30 HFEALO Cc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@@H]2c2ccncc2)cc1 ZINC000004333493 569071243 /nfs/dbraw/zinc/07/12/43/569071243.db2.gz IIODPWNFZWXBOD-OAQYLSRUSA-N 1 2 421.497 2.691 50 30 HFEALO Cc1ccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc1 ZINC000006813224 569136785 /nfs/dbraw/zinc/13/67/85/569136785.db2.gz LQSHUGIZXDZFRO-NHFXJNLRSA-N 1 2 410.470 2.732 50 30 HFEALO Cc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)o1 ZINC000019216334 569281776 /nfs/dbraw/zinc/28/17/76/569281776.db2.gz FFGLFBWHEWGDJL-FQEVSTJZSA-N 1 2 410.470 2.889 50 30 HFEALO O=[N+]([O-])c1ccc(C=Nn2c3ccccc3nc2SCC[NH+]2CCOCC2)o1 ZINC000252635497 569317166 /nfs/dbraw/zinc/31/71/66/569317166.db2.gz WXEYVHZQBKWDMV-UHFFFAOYSA-N 1 2 401.448 2.844 50 30 HFEALO Cc1c(C)n(Cc2ccccc2)c(NC(=O)C[N@H+]2CCC[C@@H]2C(=O)N(C)C)c1C#N ZINC000012806321 569403629 /nfs/dbraw/zinc/40/36/29/569403629.db2.gz CDKXDIRTRKJLDB-HXUWFJFHSA-N 1 2 407.518 2.516 50 30 HFEALO Cc1c(C)n(Cc2ccccc2)c(NC(=O)C[N@@H+]2CCC[C@@H]2C(=O)N(C)C)c1C#N ZINC000012806321 569403631 /nfs/dbraw/zinc/40/36/31/569403631.db2.gz CDKXDIRTRKJLDB-HXUWFJFHSA-N 1 2 407.518 2.516 50 30 HFEALO O=C(C=Cc1ccco1)C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@H]1c1ccco1 ZINC000008995763 571208583 /nfs/dbraw/zinc/20/85/83/571208583.db2.gz PINGPSSGVZOBJB-YJJPMGAVSA-N 1 2 412.442 2.573 50 30 HFEALO C=CCN1C(SCc2ccc(Br)cc2)=[NH+][C@H]2CS(=O)(=O)C[C@@H]21 ZINC000009303977 571246248 /nfs/dbraw/zinc/24/62/48/571246248.db2.gz LWHWHHOTVOSFBI-KBPBESRZSA-N 1 2 401.351 2.706 50 30 HFEALO C=CC[N@H+](Cc1nc2sc3c(c2c(=O)[nH]1)CC[C@H](C)C3)C[C@H](O)COC(C)C ZINC000036205124 518801564 /nfs/dbraw/zinc/80/15/64/518801564.db2.gz GSBGRLNGVOXOPH-GJZGRUSLSA-N 1 2 405.564 2.883 50 30 HFEALO C=CC[N@@H+](Cc1nc2sc3c(c2c(=O)[nH]1)CC[C@H](C)C3)C[C@H](O)COC(C)C ZINC000036205124 518801569 /nfs/dbraw/zinc/80/15/69/518801569.db2.gz GSBGRLNGVOXOPH-GJZGRUSLSA-N 1 2 405.564 2.883 50 30 HFEALO C=CCNC(=O)N1CCc2[nH+]c(N3CCc4ccccc4C3)nc(N3CCCC3)c2C1 ZINC000034676850 518905253 /nfs/dbraw/zinc/90/52/53/518905253.db2.gz CTXKPEONQDARDD-UHFFFAOYSA-N 1 2 418.545 2.893 50 30 HFEALO COc1ccc(C)cc1C[NH+]1CCN(C[C@H](O)COc2ccc(CC#N)cc2)CC1 ZINC000022777199 523811113 /nfs/dbraw/zinc/81/11/13/523811113.db2.gz YWUARWOHNBOINK-QFIPXVFZSA-N 1 2 409.530 2.627 50 30 HFEALO COc1cccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2cccnc2)c1 ZINC000017146980 558824057 /nfs/dbraw/zinc/82/40/57/558824057.db2.gz ASHRKSCTEXPJQI-HXUWFJFHSA-N 1 2 418.453 2.955 50 30 HFEALO Cc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@@H]2c2ccncc2)cc1 ZINC000102484396 560811782 /nfs/dbraw/zinc/81/17/82/560811782.db2.gz ORQQXLHBKBOREY-JBCNATCCSA-N 1 2 421.497 2.534 50 30 HFEALO Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2cccnc2)s1 ZINC000102747876 560824210 /nfs/dbraw/zinc/82/42/10/560824210.db2.gz KOVSINBRSKCZKT-HVESIFNPSA-N 1 2 423.498 2.863 50 30 HFEALO COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2ccccn2)cc1 ZINC000102805184 560827132 /nfs/dbraw/zinc/82/71/32/560827132.db2.gz ZIVYZYWNSNRBQM-NHFXJNLRSA-N 1 2 418.453 2.799 50 30 HFEALO O=C(C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@@H]1c1ccccc1F)c1ccccc1 ZINC000102857558 560831069 /nfs/dbraw/zinc/83/10/69/560831069.db2.gz MXEGMVJUHLDNOE-JBCNATCCSA-N 1 2 424.472 2.970 50 30 HFEALO CCc1ccc(C(=O)N=C(NCC[NH+]2CCOCC2)Nc2ccc3c(c2)OCO3)cc1 ZINC000046140694 568430015 /nfs/dbraw/zinc/43/00/15/568430015.db2.gz AEFJXLDPSSZEFC-UHFFFAOYSA-N 1 2 424.501 2.508 50 30 HFEALO C=CC[NH+]1CCN(C(=O)c2nnn(-c3cccc(CC)c3)c2-c2ccncc2)CC1 ZINC000065083221 569172806 /nfs/dbraw/zinc/17/28/06/569172806.db2.gz GQGFPYQEWUCCBI-UHFFFAOYSA-N 1 2 402.502 2.836 50 30 HFEALO N#Cc1ccc(Cl)cc1NC(=O)C(=O)NC[C@H](c1ccoc1)[NH+]1CCSCC1 ZINC000253401720 569365664 /nfs/dbraw/zinc/36/56/64/569365664.db2.gz NLEKIQAVSQDUCV-QGZVFWFLSA-N 1 2 418.906 2.649 50 30 HFEALO CCCNC(=O)COc1coc(C[NH+]2CCN(c3ccc(F)cc3)CC2)cc1=O ZINC000056949917 521659339 /nfs/dbraw/zinc/65/93/39/521659339.db2.gz YEAHPLATRGCUKB-UHFFFAOYSA-N 1 2 403.454 2.846 50 30 HFEALO COc1cc(NC(=O)COc2coc(C[NH+]3CCSCC3)cc2=O)cc(OC)c1 ZINC000044891032 522013880 /nfs/dbraw/zinc/01/38/80/522013880.db2.gz CKRWSNIRBBIPSI-UHFFFAOYSA-N 1 2 420.487 2.873 50 30 HFEALO COC(=O)c1cccc(C#Cc2cccc(NC(=O)NC[C@H](C)[NH+]3CCOCC3)c2)c1 ZINC000048355529 522190282 /nfs/dbraw/zinc/19/02/82/522190282.db2.gz LDGQBHARURJWML-SFHVURJKSA-N 1 2 421.497 2.715 50 30 HFEALO COC(=O)c1cccc(C#Cc2cccc(NC(=O)NC[C@@H](C)[NH+]3CCOCC3)c2)c1 ZINC000048355530 522190498 /nfs/dbraw/zinc/19/04/98/522190498.db2.gz LDGQBHARURJWML-GOSISDBHSA-N 1 2 421.497 2.715 50 30 HFEALO O=C(C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@@H]1c1ccccc1)c1ccccc1 ZINC000019884612 558301953 /nfs/dbraw/zinc/30/19/53/558301953.db2.gz WUEBEWCEWILXKU-OAQYLSRUSA-N 1 2 406.482 2.987 50 30 HFEALO [NH2+]=C(COc1cccc(Cl)c1)NOC(=O)CCn1cc(C(F)(F)F)ccc1=O ZINC000012369929 558389314 /nfs/dbraw/zinc/38/93/14/558389314.db2.gz CSPBUVWPLMIQNC-UHFFFAOYSA-N 1 2 417.771 2.805 50 30 HFEALO C[C@@H](c1ccccc1)N1C[C@H](C(=O)N2CC[NH+](Cc3ccc(C#N)cc3)CC2)CC1=O ZINC000023761381 559180996 /nfs/dbraw/zinc/18/09/96/559180996.db2.gz YMLDZPDIUMDQDX-WMZHIEFXSA-N 1 2 416.525 2.812 50 30 HFEALO Cc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)o1 ZINC000005446354 560588300 /nfs/dbraw/zinc/58/83/00/560588300.db2.gz LKRLXCLBXUQUEA-NHFXJNLRSA-N 1 2 410.470 2.732 50 30 HFEALO CCC(CC)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc([NH+](C)C)cc1 ZINC000101300206 560791252 /nfs/dbraw/zinc/79/12/52/560791252.db2.gz YALBQUNRRKSQPX-UOOAFGRTSA-N 1 2 409.577 2.790 50 30 HFEALO O=C(c1ccco1)C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@H]1c1ccc(F)cc1 ZINC000102535141 560813647 /nfs/dbraw/zinc/81/36/47/560813647.db2.gz ZZQAPVDGOUJHMH-WOOAAIBNSA-N 1 2 414.433 2.563 50 30 HFEALO Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2ccncc2)s1 ZINC000102736090 560822850 /nfs/dbraw/zinc/82/28/50/560822850.db2.gz CQONOQNUUDAEIZ-HVESIFNPSA-N 1 2 423.498 2.863 50 30 HFEALO Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2cccnc2)s1 ZINC000102747879 560824220 /nfs/dbraw/zinc/82/42/20/560824220.db2.gz KOVSINBRSKCZKT-GROYHEBESA-N 1 2 423.498 2.863 50 30 HFEALO O=C(C1=C(O)C(=O)N(CCCn2cc[nH+]c2)[C@@H]1c1ccccn1)c1ccc(F)cc1 ZINC000102805165 560827156 /nfs/dbraw/zinc/82/71/56/560827156.db2.gz DMIAGCYPCOKRNB-LFVOPCPISA-N 1 2 406.417 2.929 50 30 HFEALO Cc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)o1 ZINC000102878756 560833543 /nfs/dbraw/zinc/83/35/43/560833543.db2.gz LKRLXCLBXUQUEA-YDJIHCHBSA-N 1 2 410.470 2.732 50 30 HFEALO COCCN=C1Nc2ccccc2C[NH2+][C@]12CCN(C(=O)NCc1ccc(C)cc1)C2 ZINC000097077793 568767548 /nfs/dbraw/zinc/76/75/48/568767548.db2.gz FZLMIWHNTFQTHA-DEOSSOPVSA-N 1 2 421.545 2.909 50 30 HFEALO CC[C@@H](c1nnc(SCC(=O)N(C)CCC#N)n1Cc1ccccc1)[NH+](C)C ZINC000002625219 568789079 /nfs/dbraw/zinc/78/90/79/568789079.db2.gz LLPZRMGHZRTLBU-KRWDZBQOSA-N 1 2 400.552 2.803 50 30 HFEALO COc1ccccc1[C@@H](NC(=O)C(=O)Nc1ccc(C#N)c(Cl)c1)c1[nH+]ccn1C ZINC000058157217 568893432 /nfs/dbraw/zinc/89/34/32/568893432.db2.gz AKAWQBXBDZUSDL-GOSISDBHSA-N 1 2 423.860 2.798 50 30 HFEALO N#Cc1ccc(S(=O)(=O)N2CC[NH+](CCCOc3ccc(Cl)cc3)CC2)cc1 ZINC000015545838 568947478 /nfs/dbraw/zinc/94/74/78/568947478.db2.gz YRZZSDIFTMSBSP-UHFFFAOYSA-N 1 2 419.934 2.987 50 30 HFEALO C=CCC1(CC=C)CCCN1C(=O)C[C@H]1C(=O)NCC[N@H+]1Cc1ccccc1OC ZINC000011841160 568992410 /nfs/dbraw/zinc/99/24/10/568992410.db2.gz HWYWZIDZFPEFAL-FQEVSTJZSA-N 1 2 411.546 2.899 50 30 HFEALO C=CCC1(CC=C)CCCN1C(=O)C[C@H]1C(=O)NCC[N@@H+]1Cc1ccccc1OC ZINC000011841160 568992413 /nfs/dbraw/zinc/99/24/13/568992413.db2.gz HWYWZIDZFPEFAL-FQEVSTJZSA-N 1 2 411.546 2.899 50 30 HFEALO Cc1ccc(CN2CC[N@H+](Cc3ccc(C#CC(C)(C)O)s3)C[C@H]2CCO)o1 ZINC000104333238 569008269 /nfs/dbraw/zinc/00/82/69/569008269.db2.gz OABCXAVSLGYJIP-GOSISDBHSA-N 1 2 402.560 2.841 50 30 HFEALO Cc1ccc(CN2CC[N@@H+](Cc3ccc(C#CC(C)(C)O)s3)C[C@H]2CCO)o1 ZINC000104333238 569008270 /nfs/dbraw/zinc/00/82/70/569008270.db2.gz OABCXAVSLGYJIP-GOSISDBHSA-N 1 2 402.560 2.841 50 30 HFEALO Cc1ccc(C[N@@H+]2CCN(Cc3ccc(C#CC(C)(C)O)s3)C[C@H]2CCO)o1 ZINC000104333238 569008271 /nfs/dbraw/zinc/00/82/71/569008271.db2.gz OABCXAVSLGYJIP-GOSISDBHSA-N 1 2 402.560 2.841 50 30 HFEALO Cc1ccc(C[N@H+]2CCN(Cc3ccc(C#CC(C)(C)O)s3)C[C@H]2CCO)o1 ZINC000104333238 569008272 /nfs/dbraw/zinc/00/82/72/569008272.db2.gz OABCXAVSLGYJIP-GOSISDBHSA-N 1 2 402.560 2.841 50 30 HFEALO Cc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@H]2c2ccncc2)cc1 ZINC000004333480 569071229 /nfs/dbraw/zinc/07/12/29/569071229.db2.gz IIODPWNFZWXBOD-NRFANRHFSA-N 1 2 421.497 2.691 50 30 HFEALO C[NH+](C)c1ccc(N2/C(=N/C(=O)c3ccccc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1 ZINC000006669807 569086522 /nfs/dbraw/zinc/08/65/22/569086522.db2.gz DRZIYKYPTXVRQW-MYLWSRITSA-N 1 2 415.540 2.668 50 30 HFEALO COc1ccc([C@H](NC(=O)C[NH+]2CCN(c3ccc(C#N)nc3)CC2)C(C)C)cc1 ZINC000170618471 569247980 /nfs/dbraw/zinc/24/79/80/569247980.db2.gz BILRDSKXQGESNM-HSZRJFAPSA-N 1 2 407.518 2.597 50 30 HFEALO O=C(C=Cc1ccco1)C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@@H]1c1ccco1 ZINC000008996163 571208857 /nfs/dbraw/zinc/20/88/57/571208857.db2.gz PINGPSSGVZOBJB-ROUKRRSUSA-N 1 2 412.442 2.573 50 30 HFEALO Cc1ccc(S(=O)(=O)[C@H](C#N)c2nc3ccccc3nc2N2CC[NH+](C)CC2)cc1 ZINC000002371730 132253454 /nfs/dbraw/zinc/25/34/54/132253454.db2.gz QKFVDJHLDMXKTN-HXUWFJFHSA-N 1 2 421.526 2.729 50 30 HFEALO C#CCOC(=O)C[C@H](C(=O)Nc1ccccc1[N+](=O)[O-])[N@@H+]1CCc2ccccc2C1 ZINC000015228856 518295582 /nfs/dbraw/zinc/29/55/82/518295582.db2.gz VKEITUDFTNTGQJ-HXUWFJFHSA-N 1 2 407.426 2.527 50 30 HFEALO C#CCOC(=O)C[C@H](C(=O)Nc1ccccc1[N+](=O)[O-])[N@H+]1CCc2ccccc2C1 ZINC000015228856 518295586 /nfs/dbraw/zinc/29/55/86/518295586.db2.gz VKEITUDFTNTGQJ-HXUWFJFHSA-N 1 2 407.426 2.527 50 30 HFEALO CCCNC(=O)COc1coc(C[NH+]2CCN(c3ccccc3OC)CC2)cc1=O ZINC000056949919 521659641 /nfs/dbraw/zinc/65/96/41/521659641.db2.gz GKMCEWLCVPXXJE-UHFFFAOYSA-N 1 2 415.490 2.716 50 30 HFEALO COC(=O)c1ccc(/C=C2/Oc3c(c(C)cc(O)c3CN3CC[NH+](C)CC3)C2=O)cc1 ZINC000037857541 521934981 /nfs/dbraw/zinc/93/49/81/521934981.db2.gz FERDYFBRKLGVFL-DEDYPNTBSA-N 1 2 422.481 2.851 50 30 HFEALO Cc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@@H]2c2cccnc2)cc1 ZINC000102931499 525944299 /nfs/dbraw/zinc/94/42/99/525944299.db2.gz LVYYRMWLZCTCGP-JBCNATCCSA-N 1 2 421.497 2.534 50 30 HFEALO Cc1ccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc1 ZINC000019883908 558301817 /nfs/dbraw/zinc/30/18/17/558301817.db2.gz CPUPSYMGCMXZFI-FQEVSTJZSA-N 1 2 410.470 2.889 50 30 HFEALO COc1cccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2ccncc2)c1 ZINC000017180633 560703067 /nfs/dbraw/zinc/70/30/67/560703067.db2.gz WWHSRAONUQXADU-FQEVSTJZSA-N 1 2 418.453 2.955 50 30 HFEALO COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2[nH][nH]c(=O)c2[C@@H]3c2[nH]cc[nH+]2)cc1OC ZINC000018197119 560782785 /nfs/dbraw/zinc/78/27/85/560782785.db2.gz AJJLIVZHYKPYQU-PIGZYNQJSA-N 1 2 407.430 2.814 50 30 HFEALO O=C(C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@@H]1c1ccccc1)c1ccccc1 ZINC000102498728 560812559 /nfs/dbraw/zinc/81/25/59/560812559.db2.gz TVSIIKYBDBTSAP-JBCNATCCSA-N 1 2 406.482 2.831 50 30 HFEALO Cc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@@H]2c2ccccn2)cc1 ZINC000102721331 560821385 /nfs/dbraw/zinc/82/13/85/560821385.db2.gz BDEOVODZOWQFLP-JBCNATCCSA-N 1 2 421.497 2.534 50 30 HFEALO O=C(C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@H]1c1ccccc1F)c1ccccc1 ZINC000102857556 560831007 /nfs/dbraw/zinc/83/10/07/560831007.db2.gz MXEGMVJUHLDNOE-MRJHHRETSA-N 1 2 424.472 2.970 50 30 HFEALO O=C(C1=C(O)C(=O)N(CCCn2cc[nH+]c2)[C@@H]1c1ccncc1)c1ccc(F)cc1 ZINC000104183098 560849370 /nfs/dbraw/zinc/84/93/70/560849370.db2.gz YMUPPSRFHIAXEQ-LFVOPCPISA-N 1 2 406.417 2.929 50 30 HFEALO CCCC[C@@H](ON=C(C)C)C(=O)NCc1cccc(OCC[NH+]2CCOCC2)c1 ZINC000096003963 568682170 /nfs/dbraw/zinc/68/21/70/568682170.db2.gz OUKJMDUIMHVAOO-OAQYLSRUSA-N 1 2 405.539 2.985 50 30 HFEALO N#Cc1ccccc1S(=O)(=O)N1CC[NH+](CCSc2ccc(F)cc2)CC1 ZINC000025106483 568749915 /nfs/dbraw/zinc/74/99/15/568749915.db2.gz YIXUOMXUUIENIO-UHFFFAOYSA-N 1 2 405.520 2.796 50 30 HFEALO Cc1cccc(C[N@@H+]2CCN(Cc3ccc(C#CC(C)(C)O)s3)C[C@H]2CCO)n1 ZINC000104506857 569008802 /nfs/dbraw/zinc/00/88/02/569008802.db2.gz FFFBDNWPDRVVDF-HXUWFJFHSA-N 1 2 413.587 2.643 50 30 HFEALO Cc1cccc(C[N@H+]2CCN(Cc3ccc(C#CC(C)(C)O)s3)C[C@H]2CCO)n1 ZINC000104506857 569008803 /nfs/dbraw/zinc/00/88/03/569008803.db2.gz FFFBDNWPDRVVDF-HXUWFJFHSA-N 1 2 413.587 2.643 50 30 HFEALO CC(=O)NCc1ccc(C(=O)N/C(NC[C@@H]2CCCO2)=[NH+]/c2ccc(C)cc2)cc1 ZINC000015828140 569011783 /nfs/dbraw/zinc/01/17/83/569011783.db2.gz RPOVVTRPCCMNIZ-NRFANRHFSA-N 1 2 408.502 2.817 50 30 HFEALO CCOC(=O)CSc1nnc(C[N@@H+]2C[C@H](C)/C(=N\O)C[C@H]2C)n1-c1ccccc1 ZINC000245257232 569055605 /nfs/dbraw/zinc/05/56/05/569055605.db2.gz XIOXNIZVZXFDPJ-SSTCRUARSA-N 1 2 417.535 2.983 50 30 HFEALO CCOC(=O)CSc1nnc(C[N@H+]2C[C@H](C)/C(=N\O)C[C@H]2C)n1-c1ccccc1 ZINC000245257232 569055606 /nfs/dbraw/zinc/05/56/06/569055606.db2.gz XIOXNIZVZXFDPJ-SSTCRUARSA-N 1 2 417.535 2.983 50 30 HFEALO C=CCOC[C@H](O)C[N@@H+](Cc1nc2sc3c(c2c(=O)[nH]1)CC[C@@H](C)C3)C1CC1 ZINC000169677090 569125220 /nfs/dbraw/zinc/12/52/20/569125220.db2.gz CDFNUNLAZMVHST-UKRRQHHQSA-N 1 2 403.548 2.637 50 30 HFEALO C=CCOC[C@H](O)C[N@H+](Cc1nc2sc3c(c2c(=O)[nH]1)CC[C@@H](C)C3)C1CC1 ZINC000169677090 569125221 /nfs/dbraw/zinc/12/52/21/569125221.db2.gz CDFNUNLAZMVHST-UKRRQHHQSA-N 1 2 403.548 2.637 50 30 HFEALO C[N@H+](CC(=O)Nc1ccc(S(=O)(=O)N=C2CCCCCN2)cc1)C1CCCC1 ZINC000012944111 569405133 /nfs/dbraw/zinc/40/51/33/569405133.db2.gz YUGGZRDIDOJYJG-UHFFFAOYSA-N 1 2 406.552 2.750 50 30 HFEALO C[N@@H+](CC(=O)Nc1ccc(S(=O)(=O)N=C2CCCCCN2)cc1)C1CCCC1 ZINC000012944111 569405134 /nfs/dbraw/zinc/40/51/34/569405134.db2.gz YUGGZRDIDOJYJG-UHFFFAOYSA-N 1 2 406.552 2.750 50 30 HFEALO Cc1ccc(NC(=O)[C@H](c2c[nH+]cn2C)N(C)C)cc1S(=O)(=O)N1CCCCC1 ZINC000328592106 569415318 /nfs/dbraw/zinc/41/53/18/569415318.db2.gz LPQBHMZBYPGAIJ-IBGZPJMESA-N 1 2 419.551 2.794 50 30 HFEALO CC(=O)NCc1ccc(C(=O)N/C(NC[C@H]2CCCO2)=[NH+]/c2ccc(C)cc2)cc1 ZINC000015828142 519676202 /nfs/dbraw/zinc/67/62/02/519676202.db2.gz RPOVVTRPCCMNIZ-OAQYLSRUSA-N 1 2 408.502 2.817 50 30 HFEALO CN(CCC#N)S(=O)(=O)N1CC[NH+](Cc2ccc(-c3ccccc3F)s2)CC1 ZINC000028037281 522675462 /nfs/dbraw/zinc/67/54/62/522675462.db2.gz IFJGOFFAGISBNJ-UHFFFAOYSA-N 1 2 422.551 2.762 50 30 HFEALO N#CC1(NC(=O)CN2CC[NH+](Cc3ccc(OC(F)(F)F)cc3)CC2)CCCC1 ZINC000027772724 526433188 /nfs/dbraw/zinc/43/31/88/526433188.db2.gz GXUIMOUZHZLFHA-UHFFFAOYSA-N 1 2 410.440 2.655 50 30 HFEALO NC(=[NH2+])NS(=O)(=O)c1ccc(NC=CC(=O)c2ccc(Cl)c(Cl)c2)cc1 ZINC000100801451 559140998 /nfs/dbraw/zinc/14/09/98/559140998.db2.gz AWTGKHCTGILXHQ-FPLPWBNLSA-N 1 2 413.286 2.974 50 30 HFEALO C=C(C)Cn1c(COc2cc(C)ccc2C)nnc1N1CC[C@@H]([NH+]2CCOCC2)C1 ZINC000252500237 559277963 /nfs/dbraw/zinc/27/79/63/559277963.db2.gz SPWIIIULTIKITR-HXUWFJFHSA-N 1 2 411.550 2.961 50 30 HFEALO C[NH+](C)c1ccc(N2/C(=N/C(=O)CC(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1 ZINC000005323074 560568642 /nfs/dbraw/zinc/56/86/42/560568642.db2.gz KTACRQANPGRXGS-YUMLTWSLSA-N 1 2 409.577 2.790 50 30 HFEALO O=C(C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@H]1c1ccccc1)c1ccccc1 ZINC000005484041 560596820 /nfs/dbraw/zinc/59/68/20/560596820.db2.gz TVSIIKYBDBTSAP-MRJHHRETSA-N 1 2 406.482 2.831 50 30 HFEALO CC[NH+]1CCN(Cc2c3c(ccc2O)C(=O)/C(=C/c2ccc(C(=O)OC)cc2)O3)CC1 ZINC000022575538 568769915 /nfs/dbraw/zinc/76/99/15/568769915.db2.gz DNWOSIBIBJRVMY-STZFKDTASA-N 1 2 422.481 2.933 50 30 HFEALO C[N@@H+](Cc1cccc(C#N)c1)CN1C(=O)N[C@@](c2ccccc2)(C(F)(F)F)C1=O ZINC000058431776 568918669 /nfs/dbraw/zinc/91/86/69/568918669.db2.gz ANMPWSBZJWZKDA-LJQANCHMSA-N 1 2 402.376 2.957 50 30 HFEALO C[N@H+](Cc1cccc(C#N)c1)CN1C(=O)N[C@@](c2ccccc2)(C(F)(F)F)C1=O ZINC000058431776 568918670 /nfs/dbraw/zinc/91/86/70/568918670.db2.gz ANMPWSBZJWZKDA-LJQANCHMSA-N 1 2 402.376 2.957 50 30 HFEALO CC(C)[C@](C)(C#N)NC(=O)[C@@H](C)[NH+]1CCC(C(=O)c2ccc3c(c2)OCCO3)CC1 ZINC000012812273 568985889 /nfs/dbraw/zinc/98/58/89/568985889.db2.gz PDWHNHFUFHBKHY-MWTRTKDXSA-N 1 2 413.518 2.795 50 30 HFEALO COC(=O)c1ccc(/C=C2\Oc3c(c(C)cc(O)c3CN3CC[NH+](C)CC3)C2=O)cc1 ZINC000020589693 521937234 /nfs/dbraw/zinc/93/72/34/521937234.db2.gz FERDYFBRKLGVFL-MOSHPQCFSA-N 1 2 422.481 2.851 50 30 HFEALO COc1ccc(OC)c(C[NH+]2CCN(CCC(=O)Nc3sccc3C#N)CC2)c1 ZINC000022913068 557857725 /nfs/dbraw/zinc/85/77/25/557857725.db2.gz YKANFELVBQWHKY-UHFFFAOYSA-N 1 2 414.531 2.783 50 30 HFEALO Cc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@@H]2c2ccccn2)cc1 ZINC000013549838 558538714 /nfs/dbraw/zinc/53/87/14/558538714.db2.gz DMHUQSNLLFVPQU-OAQYLSRUSA-N 1 2 421.497 2.691 50 30 HFEALO COc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2cccc(F)c2)c(O)c1 ZINC000020309665 568598185 /nfs/dbraw/zinc/59/81/85/568598185.db2.gz APXPJBMYVUAQNW-LJQANCHMSA-N 1 2 414.433 2.680 50 30 HFEALO C=CC[N@H+](Cc1nc2sc3c(c2c(=O)[nH]1)CC[C@@H](C)C3)C[C@@H](O)COC(C)C ZINC000169677084 569125075 /nfs/dbraw/zinc/12/50/75/569125075.db2.gz GSBGRLNGVOXOPH-HUUCEWRRSA-N 1 2 405.564 2.883 50 30 HFEALO C=CC[N@@H+](Cc1nc2sc3c(c2c(=O)[nH]1)CC[C@@H](C)C3)C[C@@H](O)COC(C)C ZINC000169677084 569125076 /nfs/dbraw/zinc/12/50/76/569125076.db2.gz GSBGRLNGVOXOPH-HUUCEWRRSA-N 1 2 405.564 2.883 50 30 HFEALO C=CCOC[C@@H](O)C[N@@H+](Cc1nc2sc3c(c2c(=O)[nH]1)CC[C@@H](C)C3)C1CC1 ZINC000036208049 121259817 /nfs/dbraw/zinc/25/98/17/121259817.db2.gz CDFNUNLAZMVHST-HIFRSBDPSA-N 1 2 403.548 2.637 50 30 HFEALO C=CCOC[C@@H](O)C[N@H+](Cc1nc2sc3c(c2c(=O)[nH]1)CC[C@@H](C)C3)C1CC1 ZINC000036208049 121259821 /nfs/dbraw/zinc/25/98/21/121259821.db2.gz CDFNUNLAZMVHST-HIFRSBDPSA-N 1 2 403.548 2.637 50 30 HFEALO C=CCOC[C@@H](O)C[N@@H+](Cc1nc2sc3c(c2c(=O)[nH]1)CC[C@H](C)C3)C1CC1 ZINC000036208052 121259860 /nfs/dbraw/zinc/25/98/60/121259860.db2.gz CDFNUNLAZMVHST-ZFWWWQNUSA-N 1 2 403.548 2.637 50 30 HFEALO C=CCOC[C@@H](O)C[N@H+](Cc1nc2sc3c(c2c(=O)[nH]1)CC[C@H](C)C3)C1CC1 ZINC000036208052 121259862 /nfs/dbraw/zinc/25/98/62/121259862.db2.gz CDFNUNLAZMVHST-ZFWWWQNUSA-N 1 2 403.548 2.637 50 30 HFEALO CCOC(=O)CSc1nnc(C[N@@H+]2C[C@H](C)/C(=N\O)C[C@@H]2C)n1-c1ccccc1 ZINC000022134185 520814115 /nfs/dbraw/zinc/81/41/15/520814115.db2.gz XIOXNIZVZXFDPJ-DSJDPDHUSA-N 1 2 417.535 2.983 50 30 HFEALO CCOC(=O)CSc1nnc(C[N@H+]2C[C@H](C)/C(=N\O)C[C@@H]2C)n1-c1ccccc1 ZINC000022134185 520814119 /nfs/dbraw/zinc/81/41/19/520814119.db2.gz XIOXNIZVZXFDPJ-DSJDPDHUSA-N 1 2 417.535 2.983 50 30 HFEALO CC[NH+](CC)c1ccc(N2/C(=N/C(=O)C3CC3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1 ZINC000005204643 560539029 /nfs/dbraw/zinc/53/90/29/560539029.db2.gz PTNFQYGSXNNQOE-GPASRXLFSA-N 1 2 407.561 2.544 50 30 HFEALO COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2[nH][nH]c(=O)c2[C@H]3c2[nH]cc[nH+]2)cc1OC ZINC000018197122 560782791 /nfs/dbraw/zinc/78/27/91/560782791.db2.gz AJJLIVZHYKPYQU-DIFFPNOSSA-N 1 2 407.430 2.814 50 30 HFEALO O=C(C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@@H]1c1ccc(F)cc1)c1ccccc1 ZINC000104173130 560849006 /nfs/dbraw/zinc/84/90/06/560849006.db2.gz MTBPSDHNGXGHOO-JBCNATCCSA-N 1 2 424.472 2.970 50 30 HFEALO COc1cccc(C(=O)N=C(NCC[NH+]2CCOCC2)Nc2cc(C)ccc2C)c1 ZINC000046134053 568429655 /nfs/dbraw/zinc/42/96/55/568429655.db2.gz OGHJADFPPHQAEY-UHFFFAOYSA-N 1 2 410.518 2.842 50 30 HFEALO COc1ccc(NC(=NC(=O)c2ccccc2)NCC[NH+]2CCOCC2)cc1Cl ZINC000046134507 568429872 /nfs/dbraw/zinc/42/98/72/568429872.db2.gz GNYOMRNWQJRGBN-UHFFFAOYSA-N 1 2 416.909 2.879 50 30 HFEALO CCOc1cc([N+](=O)[O-])cc(/C=N/c2ccc(N3CC[NH+](CCO)CC3)cc2)c1O ZINC000000904049 568749609 /nfs/dbraw/zinc/74/96/09/568749609.db2.gz JKEWQZJTTQFETP-PXLXIMEGSA-N 1 2 414.462 2.564 50 30 HFEALO N#Cc1ccc(C[NH+]2CCN(C(=O)CCNC(=O)c3ccc(Cl)cc3)CC2)cc1 ZINC000012746154 568931530 /nfs/dbraw/zinc/93/15/30/568931530.db2.gz IVVMIYGCQMVNOV-UHFFFAOYSA-N 1 2 410.905 2.676 50 30 HFEALO CC(=O)NCc1ccc(C(=O)N/C(NC[C@@H]2CCCO2)=[NH+]/c2ccccc2C)cc1 ZINC000015828116 569011818 /nfs/dbraw/zinc/01/18/18/569011818.db2.gz LHYVSWWCDBSAOE-FQEVSTJZSA-N 1 2 408.502 2.817 50 30 HFEALO CCOc1ccccc1C[N@@H+]1CCN(Cc2ccc(C#CCCO)cc2)C[C@@H]1CCO ZINC000019792362 569018411 /nfs/dbraw/zinc/01/84/11/569018411.db2.gz BXDSWHWOSFYBRN-VWLOTQADSA-N 1 2 422.569 2.888 50 30 HFEALO CCOc1ccccc1C[N@H+]1CCN(Cc2ccc(C#CCCO)cc2)C[C@@H]1CCO ZINC000019792362 569018412 /nfs/dbraw/zinc/01/84/12/569018412.db2.gz BXDSWHWOSFYBRN-VWLOTQADSA-N 1 2 422.569 2.888 50 30 HFEALO N#Cc1ccc(C[NH+]2CCN(C(=O)[C@@H]3CCCN(C(=O)c4cccs4)C3)CC2)cc1 ZINC000013009060 569049937 /nfs/dbraw/zinc/04/99/37/569049937.db2.gz QMDGGXREOFUAMM-HXUWFJFHSA-N 1 2 422.554 2.816 50 30 HFEALO CCCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc([NH+](CC)CC)cc1 ZINC000011907282 569399069 /nfs/dbraw/zinc/39/90/69/569399069.db2.gz ZKPWKKPNZGBELO-BPNFLLTHSA-N 1 2 409.577 2.934 50 30 HFEALO O=C(C=Cc1ccco1)C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@@H]1c1ccccc1 ZINC000033543493 527658652 /nfs/dbraw/zinc/65/86/52/527658652.db2.gz LEAABMSTUACHMB-MZMPXXGTSA-N 1 2 422.481 2.980 50 30 HFEALO C[NH+]=C(Nc1ccc2c(c1)OCO2)S[C@@H]1CC(=O)N(c2ccccc2F)C1=O ZINC000004524471 557563705 /nfs/dbraw/zinc/56/37/05/557563705.db2.gz TUBZRCPPYDCATH-MRXNPFEDSA-N 1 2 401.419 2.827 50 30 HFEALO CC[NH+](CC)c1ccc(N2/C(=N/C(=O)C(C)C)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1 ZINC000005377771 560575025 /nfs/dbraw/zinc/57/50/25/560575025.db2.gz XYELVXZVUQPNJA-GPASRXLFSA-N 1 2 409.577 2.790 50 30 HFEALO COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2[nH][nH]c(=O)c2[C@H]3c2[nH]cc[nH+]2)cc1OC ZINC000018197120 560782816 /nfs/dbraw/zinc/78/28/16/560782816.db2.gz AJJLIVZHYKPYQU-GTNSWQLSSA-N 1 2 407.430 2.814 50 30 HFEALO Cn1cc(C(O)=C2C(=O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccncc2)c2ccccc21 ZINC000102741326 560823593 /nfs/dbraw/zinc/82/35/93/560823593.db2.gz PNSDOPDEQDRVRN-YDJIHCHBSA-N 1 2 404.470 2.557 50 30 HFEALO CCOc1ccc(NC(=NC(=O)c2cccc(C)c2)NCC[NH+]2CCOCC2)cc1 ZINC000046133508 568429508 /nfs/dbraw/zinc/42/95/08/568429508.db2.gz DQOCJQGCOGIEBC-UHFFFAOYSA-N 1 2 410.518 2.924 50 30 HFEALO COc1cccc(C(=O)N=C(NCC[NH+]2CCOCC2)Nc2ccc(C)c(C)c2)c1 ZINC000046133827 568429673 /nfs/dbraw/zinc/42/96/73/568429673.db2.gz MKLXPWHQCAMABH-UHFFFAOYSA-N 1 2 410.518 2.842 50 30 HFEALO COc1cccc(C(=O)N=C(NCC[NH+]2CCOCC2)Nc2ccc(C)cc2C)c1 ZINC000046133994 568429777 /nfs/dbraw/zinc/42/97/77/568429777.db2.gz HETFQHQBDOEOSZ-UHFFFAOYSA-N 1 2 410.518 2.842 50 30 HFEALO CCc1cccc(NC(=NC(=O)c2ccc3c(c2)OCO3)NCC[NH+]2CCOCC2)c1 ZINC000046134288 568429906 /nfs/dbraw/zinc/42/99/06/568429906.db2.gz PLKKVGOIOWFWQS-UHFFFAOYSA-N 1 2 424.501 2.508 50 30 HFEALO COc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccc(F)cc2)c(O)c1 ZINC000020309648 568598233 /nfs/dbraw/zinc/59/82/33/568598233.db2.gz OBQRORFWHQFYDW-IBGZPJMESA-N 1 2 414.433 2.680 50 30 HFEALO CCCCNC(=O)C[NH+]1CCN(c2cc(C)c(C#N)c3nc4ccccc4n32)CC1 ZINC000025062993 568742509 /nfs/dbraw/zinc/74/25/09/568742509.db2.gz CUZJAQKJYYYXNS-UHFFFAOYSA-N 1 2 404.518 2.706 50 30 HFEALO O=C(c1ccco1)C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@@H]1c1ccccc1F ZINC000004312313 568961069 /nfs/dbraw/zinc/96/10/69/568961069.db2.gz YBNDXGWEGLYFGF-LFVOPCPISA-N 1 2 414.433 2.563 50 30 HFEALO C[N@H+](CC(=O)Nc1cccc(C#N)c1)Cc1ccc(C(=O)NCC(F)(F)F)cc1 ZINC000027295736 569293002 /nfs/dbraw/zinc/29/30/02/569293002.db2.gz BHYSXNIYJNXQMV-UHFFFAOYSA-N 1 2 404.392 2.921 50 30 HFEALO C[N@@H+](CC(=O)Nc1cccc(C#N)c1)Cc1ccc(C(=O)NCC(F)(F)F)cc1 ZINC000027295736 569293003 /nfs/dbraw/zinc/29/30/03/569293003.db2.gz BHYSXNIYJNXQMV-UHFFFAOYSA-N 1 2 404.392 2.921 50 30 HFEALO COc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccc(C)cc2)c(O)c1 ZINC000020310211 558354978 /nfs/dbraw/zinc/35/49/78/558354978.db2.gz ICZAYLRIWWFLGZ-FQEVSTJZSA-N 1 2 410.470 2.849 50 30 HFEALO C[NH+]=C(Nc1ccc2c(c1)OCO2)S[C@H]1CC(=O)N(c2ccc(F)cc2)C1=O ZINC000018067988 558830338 /nfs/dbraw/zinc/83/03/38/558830338.db2.gz BPZPPPVSVLZJCT-INIZCTEOSA-N 1 2 401.419 2.827 50 30 HFEALO COCc1cc(C)nc(N[NH+]=Cc2cc([N+](=O)[O-])ccc2N2CCOCC2)c1C#N ZINC000004779927 559061336 /nfs/dbraw/zinc/06/13/36/559061336.db2.gz DNKOJNSXSYVXEO-WSDLNYQXSA-N 1 2 410.434 2.599 50 30 HFEALO CC[NH+](CC)c1ccc(N2/C(=N/C(=O)C3CC3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1 ZINC000005204648 560539018 /nfs/dbraw/zinc/53/90/18/560539018.db2.gz PTNFQYGSXNNQOE-BPNFLLTHSA-N 1 2 407.561 2.544 50 30 HFEALO COc1cccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2ccncc2)c1 ZINC000102510343 560815033 /nfs/dbraw/zinc/81/50/33/560815033.db2.gz HJJMCOKADGAASK-YDJIHCHBSA-N 1 2 418.453 2.799 50 30 HFEALO Cc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@H]2c2cccnc2)cc1 ZINC000102931498 560835602 /nfs/dbraw/zinc/83/56/02/560835602.db2.gz LVYYRMWLZCTCGP-MRJHHRETSA-N 1 2 421.497 2.534 50 30 HFEALO C[NH+](C)/C=C/c1c(C#N)c(=O)ncn1CCNc1ncc(C(F)(F)F)cc1Cl ZINC000020218870 568594983 /nfs/dbraw/zinc/59/49/83/568594983.db2.gz RJTHHWBHBOJOCW-HWKANZROSA-N 1 2 412.803 2.827 50 30 HFEALO COc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2cccs2)c(O)c1 ZINC000020309651 568598125 /nfs/dbraw/zinc/59/81/25/568598125.db2.gz YADXQOUVELKDEN-QGZVFWFLSA-N 1 2 402.472 2.602 50 30 HFEALO CCOc1ccccc1C[N@@H+]1CCN(Cc2ccc(C#CCCO)cc2)C[C@H]1CCO ZINC000104460618 569008753 /nfs/dbraw/zinc/00/87/53/569008753.db2.gz BXDSWHWOSFYBRN-RUZDIDTESA-N 1 2 422.569 2.888 50 30 HFEALO CCOc1ccccc1C[N@H+]1CCN(Cc2ccc(C#CCCO)cc2)C[C@H]1CCO ZINC000104460618 569008754 /nfs/dbraw/zinc/00/87/54/569008754.db2.gz BXDSWHWOSFYBRN-RUZDIDTESA-N 1 2 422.569 2.888 50 30 HFEALO CCC(CC)C(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc([NH+](C)C)cc1 ZINC000017028966 569272192 /nfs/dbraw/zinc/27/21/92/569272192.db2.gz YALBQUNRRKSQPX-GPASRXLFSA-N 1 2 409.577 2.790 50 30 HFEALO Cc1c(C)n(Cc2ccccc2)c(NC(=O)C[N@H+]2CCC[C@H]2C(=O)N(C)C)c1C#N ZINC000012806317 569403587 /nfs/dbraw/zinc/40/35/87/569403587.db2.gz CDKXDIRTRKJLDB-FQEVSTJZSA-N 1 2 407.518 2.516 50 30 HFEALO Cc1c(C)n(Cc2ccccc2)c(NC(=O)C[N@@H+]2CCC[C@H]2C(=O)N(C)C)c1C#N ZINC000012806317 569403589 /nfs/dbraw/zinc/40/35/89/569403589.db2.gz CDKXDIRTRKJLDB-FQEVSTJZSA-N 1 2 407.518 2.516 50 30 HFEALO C=CC[NH+]1CCN(C(=O)c2nnn(-c3ccc(Cl)cc3)c2-c2cccnc2)CC1 ZINC000067262927 571061822 /nfs/dbraw/zinc/06/18/22/571061822.db2.gz SHUOBWNZLXIQBV-UHFFFAOYSA-N 1 2 408.893 2.927 50 30 HFEALO COc1ccc(C)cc1NC(=O)CO[NH+]=C(N)c1ccc(OC(F)F)c(OC)c1 ZINC000039969544 523826717 /nfs/dbraw/zinc/82/67/17/523826717.db2.gz FQENIJKICPGLST-UHFFFAOYSA-N 1 2 409.389 2.889 50 30 HFEALO Cc1nn(CCC#N)c(C)c1CCC(=O)N1CCN(c2cc(C)[nH+]c(C(C)C)n2)CC1 ZINC000036723078 526274797 /nfs/dbraw/zinc/27/47/97/526274797.db2.gz MNWNNRSDBWOQAR-UHFFFAOYSA-N 1 2 423.565 2.917 50 30 HFEALO COc1cccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2ccccn2)c1 ZINC000008739161 557803451 /nfs/dbraw/zinc/80/34/51/557803451.db2.gz UQTQHDYCXAPRFW-HXUWFJFHSA-N 1 2 418.453 2.955 50 30 HFEALO O=C(c1cccs1)C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@@H]1c1ccco1 ZINC000019883936 558301944 /nfs/dbraw/zinc/30/19/44/558301944.db2.gz RBTQMDDTIXIYNE-QGZVFWFLSA-N 1 2 402.472 2.642 50 30 HFEALO CCCn1nc(C(=O)N2CC[NH+](Cc3ccc(C#N)cc3)CC2)c2ccccc2c1=O ZINC000017843226 560729362 /nfs/dbraw/zinc/72/93/62/560729362.db2.gz GVMANUCITJIHSE-UHFFFAOYSA-N 1 2 415.497 2.636 50 30 HFEALO COc1cccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2ccncc2)c1 ZINC000102510333 560815037 /nfs/dbraw/zinc/81/50/37/560815037.db2.gz HJJMCOKADGAASK-NHFXJNLRSA-N 1 2 418.453 2.799 50 30 HFEALO CCc1ccccc1NC(=NC(=O)c1ccc2c(c1)OCO2)NCC[NH+]1CCOCC1 ZINC000046134422 568429930 /nfs/dbraw/zinc/42/99/30/568429930.db2.gz GUVKSFKUHXOCCO-UHFFFAOYSA-N 1 2 424.501 2.508 50 30 HFEALO COc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccccc2F)c(O)c1 ZINC000020309656 568598122 /nfs/dbraw/zinc/59/81/22/568598122.db2.gz NDLHTKJHXUQAEG-LJQANCHMSA-N 1 2 414.433 2.680 50 30 HFEALO C=CCC1(CC=C)CCCN1C(=O)C[C@@H]1C(=O)NCC[N@H+]1Cc1ccccc1OC ZINC000011841161 568992455 /nfs/dbraw/zinc/99/24/55/568992455.db2.gz HWYWZIDZFPEFAL-HXUWFJFHSA-N 1 2 411.546 2.899 50 30 HFEALO C=CCC1(CC=C)CCCN1C(=O)C[C@@H]1C(=O)NCC[N@@H+]1Cc1ccccc1OC ZINC000011841161 568992456 /nfs/dbraw/zinc/99/24/56/568992456.db2.gz HWYWZIDZFPEFAL-HXUWFJFHSA-N 1 2 411.546 2.899 50 30 HFEALO CCc1ccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc1 ZINC000006785557 569121740 /nfs/dbraw/zinc/12/17/40/569121740.db2.gz FTEFGEPDUAQVTA-MRJHHRETSA-N 1 2 424.497 2.986 50 30 HFEALO C=C(C)Cn1c(=O)c2c(nc3n2[C@@H](C)C(C)=[NH+]N3Cc2ccc(F)cc2)n(C)c1=O ZINC000010336244 569291367 /nfs/dbraw/zinc/29/13/67/569291367.db2.gz OWVTVXFAVFHGOO-AWEZNQCLSA-N 1 2 410.453 2.569 50 30 HFEALO COc1ccc(N2CC[N@H+](CC(=O)Nc3cc(OC)c(OC)cc3C#N)C[C@@H]2C)cc1 ZINC000055227766 569395015 /nfs/dbraw/zinc/39/50/15/569395015.db2.gz BURCFVZBMZMREF-INIZCTEOSA-N 1 2 424.501 2.733 50 30 HFEALO COc1ccc(N2CC[N@@H+](CC(=O)Nc3cc(OC)c(OC)cc3C#N)C[C@@H]2C)cc1 ZINC000055227766 569395016 /nfs/dbraw/zinc/39/50/16/569395016.db2.gz BURCFVZBMZMREF-INIZCTEOSA-N 1 2 424.501 2.733 50 30 HFEALO O=C(C1=C(O)C(=O)N(CCCn2cc[nH+]c2)[C@H]1c1ccco1)c1ccc2c(c1)OCO2 ZINC000008845121 571125523 /nfs/dbraw/zinc/12/55/23/571125523.db2.gz HLNOQLGBESAWRU-IBGZPJMESA-N 1 2 421.409 2.873 50 30 HFEALO Cc1cc(O)c(CN2CC[NH+](CCO)CC2)c2c1C(=O)/C(=C/c1ccc(F)cc1)O2 ZINC000020591118 525313521 /nfs/dbraw/zinc/31/35/21/525313521.db2.gz CJDHEWSAENJCNJ-MOSHPQCFSA-N 1 2 412.461 2.566 50 30 HFEALO COc1cccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2cccnc2)c1 ZINC000017146982 558824063 /nfs/dbraw/zinc/82/40/63/558824063.db2.gz ASHRKSCTEXPJQI-FQEVSTJZSA-N 1 2 418.453 2.955 50 30 HFEALO C[NH+]=C(Nc1ccc2c(c1)OCO2)S[C@H]1CC(=O)N(c2ccccc2F)C1=O ZINC000100077846 559129671 /nfs/dbraw/zinc/12/96/71/559129671.db2.gz TUBZRCPPYDCATH-INIZCTEOSA-N 1 2 401.419 2.827 50 30 HFEALO C[C@@H](c1ccccc1)N1C[C@@H](C(=O)N2CC[NH+](Cc3ccc(C#N)cc3)CC2)CC1=O ZINC000023761374 559180834 /nfs/dbraw/zinc/18/08/34/559180834.db2.gz YMLDZPDIUMDQDX-CVDCTZTESA-N 1 2 416.525 2.812 50 30 HFEALO CCC(CC)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc([NH+](C)C)cc1 ZINC000101300212 560791260 /nfs/dbraw/zinc/79/12/60/560791260.db2.gz YALBQUNRRKSQPX-ZNWLFMFGSA-N 1 2 409.577 2.790 50 30 HFEALO O=C(c1cccs1)C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@H]1c1ccccc1 ZINC000102493893 560812266 /nfs/dbraw/zinc/81/22/66/560812266.db2.gz ZOLSTIVIYXBTOC-WOOAAIBNSA-N 1 2 412.511 2.892 50 30 HFEALO O=C(c1ccco1)C1=C(O)C(=O)N(CCCn2cc[nH+]c2)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000102531882 560813394 /nfs/dbraw/zinc/81/33/94/560813394.db2.gz MWWSUUYJHHWIIS-SELCWUDQSA-N 1 2 422.397 2.896 50 30 HFEALO O=C(C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@H]1c1ccco1)c1ccc(F)cc1 ZINC000102540065 560814161 /nfs/dbraw/zinc/81/41/61/560814161.db2.gz DBKROYIROXBXMS-WOOAAIBNSA-N 1 2 414.433 2.563 50 30 HFEALO Cn1cc(C(O)=C2C(=O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccncc2)c2ccccc21 ZINC000102741323 560823563 /nfs/dbraw/zinc/82/35/63/560823563.db2.gz PNSDOPDEQDRVRN-NHFXJNLRSA-N 1 2 404.470 2.557 50 30 HFEALO O=C(C1=C(O)C(=O)N(CCCn2cc[nH+]c2)[C@H]1c1ccncc1)c1ccc(F)cc1 ZINC000104183095 560849312 /nfs/dbraw/zinc/84/93/12/560849312.db2.gz YMUPPSRFHIAXEQ-WOOAAIBNSA-N 1 2 406.417 2.929 50 30 HFEALO CCOc1ccc(NC(=NC(=O)c2cccc(F)c2)NCC[NH+]2CCOCC2)cc1 ZINC000046133517 568429560 /nfs/dbraw/zinc/42/95/60/568429560.db2.gz QSHFNDHDUXOJLB-UHFFFAOYSA-N 1 2 414.481 2.755 50 30 HFEALO CC[NH+](CC)Cc1nc(C2(NS(=O)(=O)c3cc(C#N)ccc3C)CCCC2)no1 ZINC000253426481 569368299 /nfs/dbraw/zinc/36/82/99/569368299.db2.gz QOJJZJWITVNTHG-UHFFFAOYSA-N 1 2 417.535 2.839 50 30 HFEALO N#Cc1ccc(C[NH+]2CCN(C(=O)Cc3csc(Cc4ccccn4)n3)CC2)cc1 ZINC000040130524 571182410 /nfs/dbraw/zinc/18/24/10/571182410.db2.gz KELMGAAOVXGMCU-UHFFFAOYSA-N 1 2 417.538 2.887 50 30 HFEALO NC1=C(c2nc(-c3ccccc3Cl)cs2)C(=O)CN1CCC[NH+]1CCOCC1 ZINC000034769976 527138480 /nfs/dbraw/zinc/13/84/80/527138480.db2.gz MAZHXVUVKOIJFI-UHFFFAOYSA-N 1 2 418.950 2.698 50 30 HFEALO C[C@@H](Oc1ccc(Br)cc1)C(=O)ONC(=[NH2+])c1ccc([N+](=O)[O-])cc1 ZINC000005060130 557632320 /nfs/dbraw/zinc/63/23/20/557632320.db2.gz RHJAZKPKHYDMLJ-SNVBAGLBSA-N 1 2 408.208 2.988 50 30 HFEALO Cc1ccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc1 ZINC000019883910 558301893 /nfs/dbraw/zinc/30/18/93/558301893.db2.gz CPUPSYMGCMXZFI-HXUWFJFHSA-N 1 2 410.470 2.889 50 30 HFEALO COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2ccccn2)cc1 ZINC000013553032 558539920 /nfs/dbraw/zinc/53/99/20/558539920.db2.gz OEXNFBWPKMNNTN-HXUWFJFHSA-N 1 2 418.453 2.955 50 30 HFEALO Cc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@@H]2c2ccco2)cc1 ZINC000017137999 558823622 /nfs/dbraw/zinc/82/36/22/558823622.db2.gz RJBVTNUZBCTYST-HXUWFJFHSA-N 1 2 410.470 2.889 50 30 HFEALO Cc1n[nH]c(C)c1C(=O)C1=C(O)C(=O)N(CCCn2cc[nH+]c2)[C@@H]1c1ccccc1 ZINC000013720090 558859501 /nfs/dbraw/zinc/85/95/01/558859501.db2.gz IXYNPOYMUQCLKH-LJQANCHMSA-N 1 2 405.458 2.892 50 30 HFEALO CC[NH+](CC)c1ccc(N2/C(=N/C(=O)C(C)C)S[C@H]3CS(=O)(=O)C[C@H]32)cc1 ZINC000005377760 560575041 /nfs/dbraw/zinc/57/50/41/560575041.db2.gz XYELVXZVUQPNJA-LGCYAQKOSA-N 1 2 409.577 2.790 50 30 HFEALO COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2[nH][nH]c(=O)c2[C@@H]3c2[nH]cc[nH+]2)cc1OC ZINC000018197117 560782778 /nfs/dbraw/zinc/78/27/78/560782778.db2.gz AJJLIVZHYKPYQU-APPDUMDISA-N 1 2 407.430 2.814 50 30 HFEALO O=C(c1ccco1)C1=C(O)C(=O)N(CCCn2cc[nH+]c2)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000102531890 560813402 /nfs/dbraw/zinc/81/34/02/560813402.db2.gz MWWSUUYJHHWIIS-GHNGSUTGSA-N 1 2 422.397 2.896 50 30 HFEALO O=C(C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@@H]1c1cccs1)c1ccccc1 ZINC000102882020 560833966 /nfs/dbraw/zinc/83/39/66/560833966.db2.gz DJVJKZZQUACHMY-LFVOPCPISA-N 1 2 412.511 2.892 50 30 HFEALO O=C(c1cccs1)C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@H]1c1cccs1 ZINC000104210151 560849927 /nfs/dbraw/zinc/84/99/27/560849927.db2.gz NWRVXISVSDIABU-HVESIFNPSA-N 1 2 418.540 2.954 50 30 HFEALO Cc1ccc(NC(=NC(=O)c2ccc3c(c2)OCO3)NCC[NH+]2CCOCC2)c(C)c1 ZINC000046133975 568429693 /nfs/dbraw/zinc/42/96/93/568429693.db2.gz LOQAJTXFUGNVNV-UHFFFAOYSA-N 1 2 424.501 2.562 50 30 HFEALO Cc1cccc(NC(=NC(=O)c2ccc(F)c(F)c2)NCC[NH+]2CCOCC2)c1 ZINC000046134170 568429940 /nfs/dbraw/zinc/42/99/40/568429940.db2.gz HWJUJBSJPVVBBW-UHFFFAOYSA-N 1 2 402.445 2.803 50 30 HFEALO O=C(N=C(NCC[NH+]1CCOCC1)Nc1ccc(F)cc1)c1ccc(F)c(F)c1 ZINC000046134864 568430059 /nfs/dbraw/zinc/43/00/59/568430059.db2.gz DLSIFJNKPXESQY-UHFFFAOYSA-N 1 2 406.408 2.634 50 30 HFEALO CCCC[C@H](ON=C(C)C)C(=O)NCc1cccc(OCC[NH+]2CCOCC2)c1 ZINC000096003962 568682139 /nfs/dbraw/zinc/68/21/39/568682139.db2.gz OUKJMDUIMHVAOO-NRFANRHFSA-N 1 2 405.539 2.985 50 30 HFEALO N#Cc1ccc(C(=O)NCC[NH+]2CCN(c3nc4ccc(F)cc4s3)CC2)cc1 ZINC000056949760 568821930 /nfs/dbraw/zinc/82/19/30/568821930.db2.gz ZTOJHAHYTWGMGJ-UHFFFAOYSA-N 1 2 409.490 2.859 50 30 HFEALO CCC(=O)N[C@@H]1CCC[N@H+](CC(=O)Nc2c(C#N)c(C)c(C)n2-c2ccccc2)C1 ZINC000058306296 568910169 /nfs/dbraw/zinc/91/01/69/568910169.db2.gz FTEJVKIRYCOAHF-GOSISDBHSA-N 1 2 407.518 2.895 50 30 HFEALO CCC(=O)N[C@@H]1CCC[N@@H+](CC(=O)Nc2c(C#N)c(C)c(C)n2-c2ccccc2)C1 ZINC000058306296 568910170 /nfs/dbraw/zinc/91/01/70/568910170.db2.gz FTEJVKIRYCOAHF-GOSISDBHSA-N 1 2 407.518 2.895 50 30 HFEALO Cc1c(/[NH+]=C/c2cc([N+](=O)[O-])ccc2N2CCOCC2)c(=O)n(-c2ccccc2)n1C ZINC000004180746 568949268 /nfs/dbraw/zinc/94/92/68/568949268.db2.gz UAJORFAEFYTFBE-HZHRSRAPSA-N 1 2 421.457 2.980 50 30 HFEALO Cc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)o1 ZINC000018068211 569006094 /nfs/dbraw/zinc/00/60/94/569006094.db2.gz FFGLFBWHEWGDJL-HXUWFJFHSA-N 1 2 410.470 2.889 50 30 HFEALO Cc1cccc(S(=O)(=O)[C@H](C#N)c2nc3ccccc3nc2N2CC[NH+](C)CC2)c1 ZINC000002401912 569395534 /nfs/dbraw/zinc/39/55/34/569395534.db2.gz DFPHCQAJCQZJJV-HXUWFJFHSA-N 1 2 421.526 2.729 50 30 HFEALO N#Cc1cnn2c1[nH]c(CSc1[nH+]cnc3c1cnn3-c1ccccc1)cc2=O ZINC000040114142 571171765 /nfs/dbraw/zinc/17/17/65/571171765.db2.gz LELIKTAVEKUFIK-UHFFFAOYSA-N 1 2 400.427 2.728 50 30 HFEALO C=CCc1ccccc1OC[C@H](O)C[NH+]1CCN(C(=O)c2ccc(C)s2)CC1 ZINC000055170258 519146351 /nfs/dbraw/zinc/14/63/51/519146351.db2.gz GTRYIQHGCYVKAV-LJQANCHMSA-N 1 2 400.544 2.983 50 30 HFEALO CNC(=S)[NH+]=C(NCCc1c[nH]c2ccc(OC)cc12)Nc1nc(C)cc(C)n1 ZINC000018155230 521929098 /nfs/dbraw/zinc/92/90/98/521929098.db2.gz VILQPPNFMNIURP-UHFFFAOYSA-N 1 2 411.535 2.688 50 30 HFEALO COc1ccc(/C=C2\Oc3c(ccc(O)c3CN3CC[NH+](C)CC3)C2=O)cc1OC ZINC000022934488 523422631 /nfs/dbraw/zinc/42/26/31/523422631.db2.gz HKXDBSKECOKVGW-BKUYFWCQSA-N 1 2 410.470 2.773 50 30 HFEALO COc1ccc(NC(=O)COc2coc(C[NH+]3CCSCC3)cc2=O)cc1OC ZINC000040283631 523463488 /nfs/dbraw/zinc/46/34/88/523463488.db2.gz CMXZQDSMFZJEIJ-UHFFFAOYSA-N 1 2 420.487 2.873 50 30 HFEALO N#CCSc1ccccc1NC(=O)CN1CC[NH+](Cc2ccc3c(c2)CCO3)CC1 ZINC000022806406 526477470 /nfs/dbraw/zinc/47/74/70/526477470.db2.gz SZDFLTOVZQAFPL-UHFFFAOYSA-N 1 2 422.554 2.993 50 30 HFEALO C[NH+](C)c1ccc(N2/C(=N/C(=O)C3CCCCC3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1 ZINC000005245930 558553762 /nfs/dbraw/zinc/55/37/62/558553762.db2.gz DFSGCZVUNULZFM-HFJCDAHVSA-N 1 2 421.588 2.934 50 30 HFEALO O=C1CC(c2ccccc2)CC(=O)C1=CNCCN1CC[NH+](Cc2ccccc2)CC1 ZINC000100428262 559135319 /nfs/dbraw/zinc/13/53/19/559135319.db2.gz KGGSGCLFJCYHMZ-UHFFFAOYSA-N 1 2 417.553 2.994 50 30 HFEALO CC[N@H+](CC(=O)Nc1c(C#N)c(C)c(C)n1Cc1ccco1)CC(=O)NC(C)(C)C ZINC000014112237 559151566 /nfs/dbraw/zinc/15/15/66/559151566.db2.gz PZPODVLOAROMRO-UHFFFAOYSA-N 1 2 413.522 2.793 50 30 HFEALO CC[N@@H+](CC(=O)Nc1c(C#N)c(C)c(C)n1Cc1ccco1)CC(=O)NC(C)(C)C ZINC000014112237 559151568 /nfs/dbraw/zinc/15/15/68/559151568.db2.gz PZPODVLOAROMRO-UHFFFAOYSA-N 1 2 413.522 2.793 50 30 HFEALO O=C1C(=CNCCC[NH+]2CCOCC2)Nc2ccc(Br)c(Cl)c21 ZINC000100392301 559198957 /nfs/dbraw/zinc/19/89/57/559198957.db2.gz NCQCYYCDJFDTDH-JLHYYAGUSA-N 1 2 400.704 2.864 50 30 HFEALO O=C(C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@@H]1c1ccco1)c1ccc(F)cc1 ZINC000102540060 560814081 /nfs/dbraw/zinc/81/40/81/560814081.db2.gz DBKROYIROXBXMS-LFVOPCPISA-N 1 2 414.433 2.563 50 30 HFEALO CCC(=O)N[C@H]1CCC[N@H+](CC(=O)Nc2c(C#N)c(C)c(C)n2-c2ccccc2)C1 ZINC000058306298 568910107 /nfs/dbraw/zinc/91/01/07/568910107.db2.gz FTEJVKIRYCOAHF-SFHVURJKSA-N 1 2 407.518 2.895 50 30 HFEALO CCC(=O)N[C@H]1CCC[N@@H+](CC(=O)Nc2c(C#N)c(C)c(C)n2-c2ccccc2)C1 ZINC000058306298 568910109 /nfs/dbraw/zinc/91/01/09/568910109.db2.gz FTEJVKIRYCOAHF-SFHVURJKSA-N 1 2 407.518 2.895 50 30 HFEALO O=C(c1ccco1)C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@H]1c1ccccc1F ZINC000004312314 568961136 /nfs/dbraw/zinc/96/11/36/568961136.db2.gz YBNDXGWEGLYFGF-WOOAAIBNSA-N 1 2 414.433 2.563 50 30 HFEALO Cc1ccc(CN2CC[N@H+](Cc3ccc(C#CC(C)(C)O)s3)C[C@@H]2CCO)o1 ZINC000019840347 569018545 /nfs/dbraw/zinc/01/85/45/569018545.db2.gz OABCXAVSLGYJIP-SFHVURJKSA-N 1 2 402.560 2.841 50 30 HFEALO Cc1ccc(CN2CC[N@@H+](Cc3ccc(C#CC(C)(C)O)s3)C[C@@H]2CCO)o1 ZINC000019840347 569018546 /nfs/dbraw/zinc/01/85/46/569018546.db2.gz OABCXAVSLGYJIP-SFHVURJKSA-N 1 2 402.560 2.841 50 30 HFEALO Cc1ccc(C[N@@H+]2CCN(Cc3ccc(C#CC(C)(C)O)s3)C[C@@H]2CCO)o1 ZINC000019840347 569018547 /nfs/dbraw/zinc/01/85/47/569018547.db2.gz OABCXAVSLGYJIP-SFHVURJKSA-N 1 2 402.560 2.841 50 30 HFEALO Cc1ccc(C[N@H+]2CCN(Cc3ccc(C#CC(C)(C)O)s3)C[C@@H]2CCO)o1 ZINC000019840347 569018548 /nfs/dbraw/zinc/01/85/48/569018548.db2.gz OABCXAVSLGYJIP-SFHVURJKSA-N 1 2 402.560 2.841 50 30 HFEALO N#Cc1ccc(Cl)cc1NC(=O)C(=O)NC[C@@H](c1ccoc1)[NH+]1CCSCC1 ZINC000253401713 569365634 /nfs/dbraw/zinc/36/56/34/569365634.db2.gz NLEKIQAVSQDUCV-KRWDZBQOSA-N 1 2 418.906 2.649 50 30 HFEALO COC(=O)c1c(/N=C/c2cc([N+](=O)[O-])cc(OC)c2O)sc2c1CC[N@H+](C)C2 ZINC000002309004 569372757 /nfs/dbraw/zinc/37/27/57/569372757.db2.gz GWSVIZDMZUENNI-UFWORHAWSA-N 1 2 405.432 2.896 50 30 HFEALO COC(=O)c1c(/N=C/c2cc([N+](=O)[O-])cc(OC)c2O)sc2c1CC[N@@H+](C)C2 ZINC000002309004 569372758 /nfs/dbraw/zinc/37/27/58/569372758.db2.gz GWSVIZDMZUENNI-UFWORHAWSA-N 1 2 405.432 2.896 50 30 HFEALO Cc1ccc(NC(=O)[C@@H](c2c[nH+]cn2C)N(C)C)cc1S(=O)(=O)N1CCCCC1 ZINC000328592107 569415289 /nfs/dbraw/zinc/41/52/89/569415289.db2.gz LPQBHMZBYPGAIJ-LJQANCHMSA-N 1 2 419.551 2.794 50 30 HFEALO COc1ccc(OC)c(/C=C2\Oc3c(ccc(O)c3CN3CC[NH+](C)CC3)C2=O)c1 ZINC000022934486 524800783 /nfs/dbraw/zinc/80/07/83/524800783.db2.gz LNDYAHOSWANSGS-BKUYFWCQSA-N 1 2 410.470 2.773 50 30 HFEALO Cc1ccc(-c2c(=O)c3ccccc3oc2NC(=O)CN2CC[NH+](CCO)CC2)cc1 ZINC000019897607 558303973 /nfs/dbraw/zinc/30/39/73/558303973.db2.gz ZLUBRYPUIYHVHO-UHFFFAOYSA-N 1 2 421.497 2.966 50 30 HFEALO Cc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@H]2c2ccccn2)cc1 ZINC000013549839 558538773 /nfs/dbraw/zinc/53/87/73/558538773.db2.gz DMHUQSNLLFVPQU-NRFANRHFSA-N 1 2 421.497 2.691 50 30 HFEALO C[NH+](C)c1ccc(N2/C(=N/C(=O)C3CCCCC3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1 ZINC000005245935 560550405 /nfs/dbraw/zinc/55/04/05/560550405.db2.gz DFSGCZVUNULZFM-ZEYQEJGOSA-N 1 2 421.588 2.934 50 30 HFEALO C[NH+](C)c1ccc(N2/C(=N/C(=O)CC(C)(C)C)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1 ZINC000005323071 560568616 /nfs/dbraw/zinc/56/86/16/560568616.db2.gz KTACRQANPGRXGS-VXAPJYQHSA-N 1 2 409.577 2.790 50 30 HFEALO C[NH+](C)c1ccc(N2/C(=N/C(=O)c3ccccc3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1 ZINC000017722342 560724334 /nfs/dbraw/zinc/72/43/34/560724334.db2.gz DRZIYKYPTXVRQW-HTSCIXTASA-N 1 2 415.540 2.668 50 30 HFEALO CC[NH+](CC)c1ccc(N2/C(=N/C(=O)C3CC3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1 ZINC000018038310 560773422 /nfs/dbraw/zinc/77/34/22/560773422.db2.gz PTNFQYGSXNNQOE-LGCYAQKOSA-N 1 2 407.561 2.544 50 30 HFEALO Cc1ccc2c(C[NH+]3CCN(CC(=O)Nc4cccc(C#N)c4)CC3)cc(=O)oc2c1 ZINC000020407851 568604565 /nfs/dbraw/zinc/60/45/65/568604565.db2.gz CPKBPBAXABBIHV-UHFFFAOYSA-N 1 2 416.481 2.729 50 30 HFEALO COc1ccccc1[C@H](NC(=O)C(=O)Nc1ccc(C#N)c(Cl)c1)c1[nH+]ccn1C ZINC000058157220 568893546 /nfs/dbraw/zinc/89/35/46/568893546.db2.gz AKAWQBXBDZUSDL-SFHVURJKSA-N 1 2 423.860 2.798 50 30 HFEALO C=CCOC[C@H](O)C[N@@H+](CC=C)Cc1nc(=O)c2c3c(sc2[nH]1)C[C@H](C)CC3 ZINC000169680342 569126737 /nfs/dbraw/zinc/12/67/37/569126737.db2.gz GOHCMPWZCMMBKF-HUUCEWRRSA-N 1 2 403.548 2.661 50 30 HFEALO C=CCOC[C@H](O)C[N@H+](CC=C)Cc1nc(=O)c2c3c(sc2[nH]1)C[C@H](C)CC3 ZINC000169680342 569126739 /nfs/dbraw/zinc/12/67/39/569126739.db2.gz GOHCMPWZCMMBKF-HUUCEWRRSA-N 1 2 403.548 2.661 50 30 HFEALO CCCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc([NH+](CC)CC)cc1 ZINC000016741023 569262099 /nfs/dbraw/zinc/26/20/99/569262099.db2.gz ZKPWKKPNZGBELO-LGCYAQKOSA-N 1 2 409.577 2.934 50 30 HFEALO COCc1cc(C)nc(N[NH+]=Cc2cc([N+](=O)[O-])ccc2N2CCOCC2)c1C#N ZINC000013286038 569410480 /nfs/dbraw/zinc/41/04/80/569410480.db2.gz DNKOJNSXSYVXEO-UUYOSTAYSA-N 1 2 410.434 2.599 50 30 HFEALO C=CCOc1ccc(-c2nc(C(=O)N3CC[NH+](CCOC)CC3)cs2)cc1OC ZINC000034717285 519007651 /nfs/dbraw/zinc/00/76/51/519007651.db2.gz KAAFOJLYXUGZCM-UHFFFAOYSA-N 1 2 417.531 2.788 50 30 HFEALO CC1(C)CCC[C@@](C)(C#CC[NH+]2CCN(C(=O)[C@@H]3COc4ccccc4O3)CC2)O1 ZINC000013653965 520349843 /nfs/dbraw/zinc/34/98/43/520349843.db2.gz CESRXTHVAMEENM-URXFXBBRSA-N 1 2 412.530 2.712 50 30 HFEALO Cc1cc(OCC(=O)ONC(=[NH2+])c2ccc([N+](=O)[O-])cc2)ccc1Br ZINC000005092739 557634959 /nfs/dbraw/zinc/63/49/59/557634959.db2.gz PTILXGUFOYJRJR-UHFFFAOYSA-N 1 2 408.208 2.908 50 30 HFEALO O=C1C[C@H](SC(Nc2ccccc2)=[NH+]CCO)C(=O)N1c1ccc(Cl)cc1 ZINC000005785575 557674395 /nfs/dbraw/zinc/67/43/95/557674395.db2.gz AZNDESOFFHVUNB-INIZCTEOSA-N 1 2 403.891 2.975 50 30 HFEALO C[C@H](c1ccccc1)N1C[C@@H](C(=O)N2CC[NH+](Cc3ccc(C#N)cc3)CC2)CC1=O ZINC000023761371 559180840 /nfs/dbraw/zinc/18/08/40/559180840.db2.gz YMLDZPDIUMDQDX-XXBNENTESA-N 1 2 416.525 2.812 50 30 HFEALO CCOC(=O)N[C@](O[NH+]=C(N)c1ccc(Cl)cc1)(C(=O)OCC)C(F)(F)F ZINC000004860573 559193119 /nfs/dbraw/zinc/19/31/19/559193119.db2.gz RPQJRYYTNGOIEX-AWEZNQCLSA-N 1 2 411.764 2.545 50 30 HFEALO C[NH+](C)c1ccc(N2/C(=N\C(=O)C3CCCCC3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1 ZINC000102570334 560816589 /nfs/dbraw/zinc/81/65/89/560816589.db2.gz DFSGCZVUNULZFM-ZYGCFWSJSA-N 1 2 421.588 2.934 50 30 HFEALO COc1cccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2ccco2)c1 ZINC000102861330 560831870 /nfs/dbraw/zinc/83/18/70/560831870.db2.gz YVOADNUKMPHQEQ-LFVOPCPISA-N 1 2 407.426 2.997 50 30 HFEALO CCOc1ccc(NC(=NC(=O)c2ccc(F)cc2)NCC[NH+]2CCOCC2)cc1 ZINC000046133512 568429562 /nfs/dbraw/zinc/42/95/62/568429562.db2.gz AMIFVDGFJHEYOU-UHFFFAOYSA-N 1 2 414.481 2.755 50 30 HFEALO Cc1ccc(NC(=NC(=O)c2ccc(F)c(F)c2)NCC[NH+]2CCOCC2)cc1 ZINC000046134098 568429952 /nfs/dbraw/zinc/42/99/52/568429952.db2.gz FEWRSLUUTSDBFQ-UHFFFAOYSA-N 1 2 402.445 2.803 50 30 HFEALO Cc1cccc(NC(=NC(=O)c2ccc3c(c2)OCO3)NCC[NH+]2CCOCC2)c1C ZINC000046134615 568430086 /nfs/dbraw/zinc/43/00/86/568430086.db2.gz FUSPVRSNTWJCDY-UHFFFAOYSA-N 1 2 424.501 2.562 50 30 HFEALO CC(C)[C@@](C)(C#N)NC(=O)[C@H](C)[NH+]1CCC(C(=O)c2ccc3c(c2)OCCO3)CC1 ZINC000012812301 568986826 /nfs/dbraw/zinc/98/68/26/568986826.db2.gz PDWHNHFUFHBKHY-QMHKHESXSA-N 1 2 413.518 2.795 50 30 HFEALO Cc1c(C)n(C[C@@H]2CCCO2)c(NC(=O)C[N@@H+](C)Cc2ccc3c(c2)OCO3)c1C#N ZINC000008325491 568991563 /nfs/dbraw/zinc/99/15/63/568991563.db2.gz ZALVGLAQOWKEHC-SFHVURJKSA-N 1 2 424.501 2.955 50 30 HFEALO Cc1c(C)n(C[C@@H]2CCCO2)c(NC(=O)C[N@H+](C)Cc2ccc3c(c2)OCO3)c1C#N ZINC000008325491 568991564 /nfs/dbraw/zinc/99/15/64/568991564.db2.gz ZALVGLAQOWKEHC-SFHVURJKSA-N 1 2 424.501 2.955 50 30 HFEALO Cc1c(C)n(C[C@H]2CCCO2)c(NC(=O)C[N@@H+](C)Cc2ccc3c(c2)OCO3)c1C#N ZINC000008325492 568991582 /nfs/dbraw/zinc/99/15/82/568991582.db2.gz ZALVGLAQOWKEHC-GOSISDBHSA-N 1 2 424.501 2.955 50 30 HFEALO Cc1c(C)n(C[C@H]2CCCO2)c(NC(=O)C[N@H+](C)Cc2ccc3c(c2)OCO3)c1C#N ZINC000008325492 568991584 /nfs/dbraw/zinc/99/15/84/568991584.db2.gz ZALVGLAQOWKEHC-GOSISDBHSA-N 1 2 424.501 2.955 50 30 HFEALO C=C(C)Cn1c(=O)c2c(nc3n2[C@H](C)C(C)=[NH+]N3Cc2ccc(F)cc2)n(C)c1=O ZINC000010336239 569291290 /nfs/dbraw/zinc/29/12/90/569291290.db2.gz OWVTVXFAVFHGOO-CQSZACIVSA-N 1 2 410.453 2.569 50 30 HFEALO N#Cc1ccsc1NC(=O)C[NH+]1CCC(C(=O)Nc2ccc3c(c2)OCO3)CC1 ZINC000007875142 569389120 /nfs/dbraw/zinc/38/91/20/569389120.db2.gz KAEKIVVFLHAERY-UHFFFAOYSA-N 1 2 412.471 2.638 50 30 HFEALO Cc1c(NC(=S)N[NH+]=Cc2ccc(N(C)C)cc2)c(=O)n(-c2ccccc2)n1C ZINC000008691959 571102330 /nfs/dbraw/zinc/10/23/30/571102330.db2.gz PQVRAQVJIGXPBS-HYARGMPZSA-N 1 2 408.531 2.871 50 30 HFEALO O=C(C1=C(O)C(=O)N(CCCn2cc[nH+]c2)[C@@H]1c1ccco1)c1ccc2c(c1)OCO2 ZINC000008845120 571125452 /nfs/dbraw/zinc/12/54/52/571125452.db2.gz HLNOQLGBESAWRU-LJQANCHMSA-N 1 2 421.409 2.873 50 30 HFEALO C=CCN1C(SCc2ccc(Br)cc2)=[NH+][C@@H]2CS(=O)(=O)C[C@H]21 ZINC000009303978 571246314 /nfs/dbraw/zinc/24/63/14/571246314.db2.gz LWHWHHOTVOSFBI-ZIAGYGMSSA-N 1 2 401.351 2.706 50 30 HFEALO Cc1cccc(C[N@@H+]2CCN(Cc3ccc(C#CC(C)(C)O)cc3)C[C@@H]2CCO)n1 ZINC000020599926 524399361 /nfs/dbraw/zinc/39/93/61/524399361.db2.gz SRCOANXAABQVMP-DEOSSOPVSA-N 1 2 407.558 2.581 50 30 HFEALO Cc1cccc(C[N@H+]2CCN(Cc3ccc(C#CC(C)(C)O)cc3)C[C@@H]2CCO)n1 ZINC000020599926 524399363 /nfs/dbraw/zinc/39/93/63/524399363.db2.gz SRCOANXAABQVMP-DEOSSOPVSA-N 1 2 407.558 2.581 50 30 HFEALO Cc1cc(O)c(CN2CC[NH+](CCO)CC2)c2c1C(=O)/C(=C/c1ccccc1F)O2 ZINC000020589939 525313569 /nfs/dbraw/zinc/31/35/69/525313569.db2.gz JMIKPDFVWJEHSK-MOSHPQCFSA-N 1 2 412.461 2.566 50 30 HFEALO O=C(C=Cc1ccco1)C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@H]1c1ccccc1 ZINC000016741871 558803833 /nfs/dbraw/zinc/80/38/33/558803833.db2.gz LEAABMSTUACHMB-CZQLGGELSA-N 1 2 422.481 2.980 50 30 HFEALO Cc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@H]2c2ccccn2)cc1 ZINC000102721329 560821381 /nfs/dbraw/zinc/82/13/81/560821381.db2.gz BDEOVODZOWQFLP-MRJHHRETSA-N 1 2 421.497 2.534 50 30 HFEALO O=C(C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@@H]1c1ccccc1)c1ccc(F)cc1 ZINC000102873199 560830332 /nfs/dbraw/zinc/83/03/32/560830332.db2.gz IFIJFRGNLFUGPP-JBCNATCCSA-N 1 2 424.472 2.970 50 30 HFEALO COc1cccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2ccco2)c1 ZINC000102861327 560831835 /nfs/dbraw/zinc/83/18/35/560831835.db2.gz YVOADNUKMPHQEQ-WOOAAIBNSA-N 1 2 407.426 2.997 50 30 HFEALO CCc1ccc(C(=O)N=C(NCC[NH+]2CCOCC2)Nc2ccc(OC)cc2)cc1 ZINC000046134362 568429922 /nfs/dbraw/zinc/42/99/22/568429922.db2.gz YWTOXDLIIKGONP-UHFFFAOYSA-N 1 2 410.518 2.788 50 30 HFEALO COc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2cccs2)c(O)c1 ZINC000020309653 568598309 /nfs/dbraw/zinc/59/83/09/568598309.db2.gz YADXQOUVELKDEN-KRWDZBQOSA-N 1 2 402.472 2.602 50 30 HFEALO CC[C@H](c1nnc(SCC(=O)N(C)CCC#N)n1Cc1ccccc1)[NH+](C)C ZINC000002625220 568789055 /nfs/dbraw/zinc/78/90/55/568789055.db2.gz LLPZRMGHZRTLBU-QGZVFWFLSA-N 1 2 400.552 2.803 50 30 HFEALO CCOC(=O)[C@@H]1CCC[N@H+](CC(=O)Nc2c(C#N)c(C)c(C)n2Cc2ccco2)C1 ZINC000009049423 571216026 /nfs/dbraw/zinc/21/60/26/571216026.db2.gz VFTZYHPQFUFYMK-QGZVFWFLSA-N 1 2 412.490 2.832 50 30 HFEALO CCOC(=O)[C@@H]1CCC[N@@H+](CC(=O)Nc2c(C#N)c(C)c(C)n2Cc2ccco2)C1 ZINC000009049423 571216028 /nfs/dbraw/zinc/21/60/28/571216028.db2.gz VFTZYHPQFUFYMK-QGZVFWFLSA-N 1 2 412.490 2.832 50 30 HFEALO C=CC[N@H+](Cc1nc2sc3c(c2c(=O)[nH]1)CCC3)C[C@H](O)COCc1ccco1 ZINC000036160037 518801145 /nfs/dbraw/zinc/80/11/45/518801145.db2.gz UFDUZBIVMJOCQE-AWEZNQCLSA-N 1 2 415.515 2.632 50 30 HFEALO C=CC[N@@H+](Cc1nc2sc3c(c2c(=O)[nH]1)CCC3)C[C@H](O)COCc1ccco1 ZINC000036160037 518801155 /nfs/dbraw/zinc/80/11/55/518801155.db2.gz UFDUZBIVMJOCQE-AWEZNQCLSA-N 1 2 415.515 2.632 50 30 HFEALO C=CCn1c(S[C@@H](C)C(=O)N2CC[NH+](CC)CC2)nc2cc(Cl)ccc2c1=O ZINC000025784406 519250589 /nfs/dbraw/zinc/25/05/89/519250589.db2.gz NQWPRIGCFWPWKR-AWEZNQCLSA-N 1 2 420.966 2.881 50 30 HFEALO CC(=O)N(c1ccc(F)cc1)C1=C(N2CC[NH+](C)CC2)C(=O)c2ccccc2C1=O ZINC000020070104 519472414 /nfs/dbraw/zinc/47/24/14/519472414.db2.gz HNJZDGBCOQXEKA-UHFFFAOYSA-N 1 2 407.445 2.717 50 30 HFEALO COc1ccccc1/C=N/OCc1nc2c3c4c(sc3ncn2n1)C[N@H+](C)CC4 ZINC000020565984 524326994 /nfs/dbraw/zinc/32/69/94/524326994.db2.gz LEDWGUKEDRSFGR-LSFURLLWSA-N 1 2 408.487 2.886 50 30 HFEALO COc1ccccc1/C=N/OCc1nc2c3c4c(sc3ncn2n1)C[N@@H+](C)CC4 ZINC000020565984 524326997 /nfs/dbraw/zinc/32/69/97/524326997.db2.gz LEDWGUKEDRSFGR-LSFURLLWSA-N 1 2 408.487 2.886 50 30 HFEALO Cc1cc(Br)ccc1OCC(=O)ONC(=[NH2+])c1ccc([N+](=O)[O-])cc1 ZINC000004845527 557605714 /nfs/dbraw/zinc/60/57/14/557605714.db2.gz HXYNCCDNZRSMKX-UHFFFAOYSA-N 1 2 408.208 2.908 50 30 HFEALO O=C(C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@H]1c1ccco1)c1ccc(F)cc1 ZINC000005043442 557628788 /nfs/dbraw/zinc/62/87/88/557628788.db2.gz VDVQATIWFPJWHM-IBGZPJMESA-N 1 2 414.433 2.719 50 30 HFEALO COc1cccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2ccccn2)c1 ZINC000008739160 557803467 /nfs/dbraw/zinc/80/34/67/557803467.db2.gz UQTQHDYCXAPRFW-FQEVSTJZSA-N 1 2 418.453 2.955 50 30 HFEALO [NH2+]=C(NOC(=O)c1ccccc1I)c1ccc([N+](=O)[O-])cc1 ZINC000013381944 558531143 /nfs/dbraw/zinc/53/11/43/558531143.db2.gz JARCHDYHRRVTDN-UHFFFAOYSA-N 1 2 411.155 2.677 50 30 HFEALO COc1cc(C=O)ccc1OCC#C[C@@H]1c2c(cc3c(c2OC)OCO3)CC[N@H+]1C ZINC000020112860 568589199 /nfs/dbraw/zinc/58/91/99/568589199.db2.gz UZMYKDAJLBSYLL-QGZVFWFLSA-N 1 2 409.438 2.856 50 30 biogenic HFEALO COc1cc(C=O)ccc1OCC#C[C@@H]1c2c(cc3c(c2OC)OCO3)CC[N@@H+]1C ZINC000020112860 568589201 /nfs/dbraw/zinc/58/92/01/568589201.db2.gz UZMYKDAJLBSYLL-QGZVFWFLSA-N 1 2 409.438 2.856 50 30 biogenic HFEALO C[N@@H+](Cc1cccc(C#N)c1)CN1C(=O)N[C@](c2ccccc2)(C(F)(F)F)C1=O ZINC000058431773 568918696 /nfs/dbraw/zinc/91/86/96/568918696.db2.gz ANMPWSBZJWZKDA-IBGZPJMESA-N 1 2 402.376 2.957 50 30 HFEALO C[N@H+](Cc1cccc(C#N)c1)CN1C(=O)N[C@](c2ccccc2)(C(F)(F)F)C1=O ZINC000058431773 568918697 /nfs/dbraw/zinc/91/86/97/568918697.db2.gz ANMPWSBZJWZKDA-IBGZPJMESA-N 1 2 402.376 2.957 50 30 HFEALO C=CCn1c(=O)c2nc(C(=O)NCc3[nH]cc[nH+]3)cn2cc1-c1ccccc1Cl ZINC000072475404 568920636 /nfs/dbraw/zinc/92/06/36/568920636.db2.gz STMHUBBQPNSKBY-UHFFFAOYSA-N 1 2 408.849 2.656 50 30 HFEALO N#Cc1ccccc1-c1ccccc1C(=O)N1CC[NH+](CC(=O)N2CCCC2)CC1 ZINC000035338697 569033181 /nfs/dbraw/zinc/03/31/81/569033181.db2.gz XDGHNJVBKSFMQC-UHFFFAOYSA-N 1 2 402.498 2.605 50 30 HFEALO CC(C)OC(=NC(=O)c1ccc(C(F)(F)F)cc1)NCCC[NH+]1CCOCC1 ZINC000035817532 569061450 /nfs/dbraw/zinc/06/14/50/569061450.db2.gz AJXODYNLKCVLNM-UHFFFAOYSA-N 1 2 401.429 2.939 50 30 HFEALO C=CCNC(=O)N1CC[NH+]([C@H](C(=O)NCc2ccccc2F)C2CCCC2)CC1 ZINC000036310630 569131787 /nfs/dbraw/zinc/13/17/87/569131787.db2.gz HYBUGGLQPBXWLG-FQEVSTJZSA-N 1 2 402.514 2.514 50 30 HFEALO COc1cc(CNC(=O)N2CC[NH+](Cc3ccc(C#N)cc3)CC2)cc(OC)c1OC ZINC000012807016 569403673 /nfs/dbraw/zinc/40/36/73/569403673.db2.gz POVHTCSOVWEFIE-UHFFFAOYSA-N 1 2 424.501 2.611 50 30 HFEALO Cc1ccc(S(=O)(=O)[C@@H](C#N)c2nc3ccccc3nc2N2CC[NH+](C)CC2)cc1 ZINC000002371729 132253439 /nfs/dbraw/zinc/25/34/39/132253439.db2.gz QKFVDJHLDMXKTN-FQEVSTJZSA-N 1 2 421.526 2.729 50 30 HFEALO CCCc1nc(N2CC[NH+](CC(=O)N3CCC(C)CC3)CC2)c(C#N)c2c1CCC2 ZINC000006759625 132315114 /nfs/dbraw/zinc/31/51/14/132315114.db2.gz RCLDCNKHGGWESQ-UHFFFAOYSA-N 1 2 409.578 2.775 50 30 HFEALO COc1ccc(/C=N\OCc2nc3c4c5c(sc4ncn3n2)C[N@H+](C)CC5)cc1 ZINC000013535304 558537305 /nfs/dbraw/zinc/53/73/05/558537305.db2.gz ZIXJZUJRHVBUOG-AFPJDJCSSA-N 1 2 408.487 2.886 50 30 HFEALO COc1ccc(/C=N\OCc2nc3c4c5c(sc4ncn3n2)C[N@@H+](C)CC5)cc1 ZINC000013535304 558537307 /nfs/dbraw/zinc/53/73/07/558537307.db2.gz ZIXJZUJRHVBUOG-AFPJDJCSSA-N 1 2 408.487 2.886 50 30 HFEALO [NH2+]=C(NOC(=O)c1cccc(I)c1)c1ccc([N+](=O)[O-])cc1 ZINC000013957741 558607973 /nfs/dbraw/zinc/60/79/73/558607973.db2.gz ZBRPSWBVMIGGCD-UHFFFAOYSA-N 1 2 411.155 2.677 50 30 HFEALO N#Cc1c2c(sc1NC(=O)CN1CC[NH+](Cc3ccc4c(c3)OCO4)CC1)CCC2 ZINC000021847659 558958376 /nfs/dbraw/zinc/95/83/76/558958376.db2.gz SAKNBLCMVILAKW-UHFFFAOYSA-N 1 2 424.526 2.593 50 30 HFEALO C[C@H](c1ccccc1)N1C[C@H](C(=O)N2CC[NH+](Cc3ccc(C#N)cc3)CC2)CC1=O ZINC000023761378 559180827 /nfs/dbraw/zinc/18/08/27/559180827.db2.gz YMLDZPDIUMDQDX-AUSIDOKSSA-N 1 2 416.525 2.812 50 30 HFEALO COc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccc(F)cc2)c(O)c1 ZINC000020309646 568598248 /nfs/dbraw/zinc/59/82/48/568598248.db2.gz OBQRORFWHQFYDW-LJQANCHMSA-N 1 2 414.433 2.680 50 30 HFEALO COCCN=C1Nc2ccccc2C[NH2+][C@@]12CCN(C(=O)NCc1ccc(C)cc1)C2 ZINC000097077792 568767545 /nfs/dbraw/zinc/76/75/45/568767545.db2.gz FZLMIWHNTFQTHA-XMMPIXPASA-N 1 2 421.545 2.909 50 30 HFEALO Cc1c(NC(=S)N[NH+]=Cc2ccc(N(C)C)cc2)c(=O)n(-c2ccccc2)n1C ZINC000015357006 568879428 /nfs/dbraw/zinc/87/94/28/568879428.db2.gz PQVRAQVJIGXPBS-HMAPJEAMSA-N 1 2 408.531 2.871 50 30 HFEALO CCC(CC)C(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc([NH+](C)C)cc1 ZINC000017028964 569272062 /nfs/dbraw/zinc/27/20/62/569272062.db2.gz YALBQUNRRKSQPX-CMQBPOAVSA-N 1 2 409.577 2.790 50 30 HFEALO COc1cc(C#N)c(NC(=O)CN2CC[NH+](C/C=C/c3ccccc3)CC2)cc1OC ZINC000019359582 569420199 /nfs/dbraw/zinc/42/01/99/569420199.db2.gz ZUWXOYQYBYSODE-RMKNXTFCSA-N 1 2 420.513 2.845 50 30 HFEALO Cc1nc2ccccn2c1C(=O)C1C(=O)C(=O)N(CC[NH+](C)C)[C@H]1c1cccc(F)c1 ZINC000009044010 571215360 /nfs/dbraw/zinc/21/53/60/571215360.db2.gz KDIMIEUMWYFAPY-FQEVSTJZSA-N 1 2 422.460 2.922 50 30 HFEALO C=CCOC[C@@H](O)C[N@@H+](CC=C)Cc1nc(=O)c2c3c(sc2[nH]1)C[C@@H](C)CC3 ZINC000036208074 518983819 /nfs/dbraw/zinc/98/38/19/518983819.db2.gz GOHCMPWZCMMBKF-GJZGRUSLSA-N 1 2 403.548 2.661 50 30 HFEALO C=CCOC[C@@H](O)C[N@H+](CC=C)Cc1nc(=O)c2c3c(sc2[nH]1)C[C@@H](C)CC3 ZINC000036208074 518983823 /nfs/dbraw/zinc/98/38/23/518983823.db2.gz GOHCMPWZCMMBKF-GJZGRUSLSA-N 1 2 403.548 2.661 50 30 HFEALO CC1(C)CCC[C@@](C)(C#CC[NH+]2CCN(C(=O)[C@H]3COc4ccccc4O3)CC2)O1 ZINC000020624970 520351519 /nfs/dbraw/zinc/35/15/19/520351519.db2.gz CESRXTHVAMEENM-QPPBQGQZSA-N 1 2 412.530 2.712 50 30 HFEALO COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2ccccn2)cc1 ZINC000013553033 558539869 /nfs/dbraw/zinc/53/98/69/558539869.db2.gz OEXNFBWPKMNNTN-FQEVSTJZSA-N 1 2 418.453 2.955 50 30 HFEALO C[NH+](C)c1ccc(N2/C(=N/C(=O)C3CCCCC3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1 ZINC000005245938 558555255 /nfs/dbraw/zinc/55/52/55/558555255.db2.gz DFSGCZVUNULZFM-MYLWSRITSA-N 1 2 421.588 2.934 50 30 HFEALO CC[NH+](CC)c1ccc(N2/C(=N/C(=O)C3CC3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1 ZINC000015890552 558760834 /nfs/dbraw/zinc/76/08/34/558760834.db2.gz PTNFQYGSXNNQOE-CMQBPOAVSA-N 1 2 407.561 2.544 50 30 HFEALO COCc1cc(C)nc(N[NH+]=Cc2ccc(N3CCOCC3)c([N+](=O)[O-])c2)c1C#N ZINC000004782788 559062080 /nfs/dbraw/zinc/06/20/80/559062080.db2.gz PSVAVOGDSQBFHD-WSDLNYQXSA-N 1 2 410.434 2.599 50 30 HFEALO C[NH+](C)c1ccc(N2/C(=N\C(=O)C3CCCCC3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1 ZINC000102658171 560819172 /nfs/dbraw/zinc/81/91/72/560819172.db2.gz DFSGCZVUNULZFM-JDGZLABWSA-N 1 2 421.588 2.934 50 30 HFEALO O=C(c1ccco1)C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@H]1c1cccc(F)c1 ZINC000020057906 568586970 /nfs/dbraw/zinc/58/69/70/568586970.db2.gz APYGYYUKKVZHFP-IBGZPJMESA-N 1 2 414.433 2.719 50 30 HFEALO COc1ccc(/C=C2/Oc3cc(OCC(=O)NCCn4cc[nH+]c4)ccc3C2=O)cc1 ZINC000253409840 569366418 /nfs/dbraw/zinc/36/64/18/569366418.db2.gz MNKBQGNSJIPOHK-CIAFOILYSA-N 1 2 419.437 2.703 50 30 biogenic HFEALO CC(C)Cc1nc(N2CC[NH+](CC(=O)N3CCCCC3)CC2)c(C#N)c2c1CCC2 ZINC000006759338 132315159 /nfs/dbraw/zinc/31/51/59/132315159.db2.gz WZRLHFOKGCLYDT-UHFFFAOYSA-N 1 2 409.578 2.775 50 30 HFEALO CCOc1cc(C#N)ccc1OCC(=O)N1CCN(c2cc(C)[nH+]c(C(C)C)n2)CC1 ZINC000011077662 132347415 /nfs/dbraw/zinc/34/74/15/132347415.db2.gz GRFYDFNVZGRFEZ-UHFFFAOYSA-N 1 2 423.517 2.906 50 30 HFEALO C=CC[N@H+](Cc1nc2sc3c(c2c(=O)[nH]1)CCCC3)C[C@@H](O)COCC(C)C ZINC000036158756 518800933 /nfs/dbraw/zinc/80/09/33/518800933.db2.gz SGLISCIMLYEUAV-OAHLLOKOSA-N 1 2 405.564 2.885 50 30 HFEALO C=CC[N@@H+](Cc1nc2sc3c(c2c(=O)[nH]1)CCCC3)C[C@@H](O)COCC(C)C ZINC000036158756 518800939 /nfs/dbraw/zinc/80/09/39/518800939.db2.gz SGLISCIMLYEUAV-OAHLLOKOSA-N 1 2 405.564 2.885 50 30 HFEALO C=CCc1cc(C[NH+]2CCN(S(=O)(=O)c3ccccc3)CC2)c(O)c(OC)c1 ZINC000033033773 519130855 /nfs/dbraw/zinc/13/08/55/519130855.db2.gz CHRAMGVCAWSUSB-UHFFFAOYSA-N 1 2 402.516 2.636 50 30 HFEALO CC1(C)CC(=O)C=C(C(=O)N2CCC[C@H]([NH+]3CCN(c4ccccc4F)CC3)C2)O1 ZINC000055360752 520271794 /nfs/dbraw/zinc/27/17/94/520271794.db2.gz PIXOKULTOGZMPM-KRWDZBQOSA-N 1 2 415.509 2.591 50 30 HFEALO CC1(C)CC(=O)C=C(C(=O)N2CCC[C@@H]([NH+]3CCN(c4ccccc4F)CC3)C2)O1 ZINC000055360758 520273173 /nfs/dbraw/zinc/27/31/73/520273173.db2.gz PIXOKULTOGZMPM-QGZVFWFLSA-N 1 2 415.509 2.591 50 30 HFEALO N#Cc1ccc(C[NH+]2CCN(C(=O)[C@H]3CCCN(C(=O)c4cccs4)C3)CC2)cc1 ZINC000013009062 526613728 /nfs/dbraw/zinc/61/37/28/526613728.db2.gz QMDGGXREOFUAMM-FQEVSTJZSA-N 1 2 422.554 2.816 50 30 HFEALO Cc1ccc(S(=O)(=O)NC[C@H](c2ccccc2)[NH+]2CCN(CCC#N)CC2)cc1 ZINC000019771171 558279832 /nfs/dbraw/zinc/27/98/32/558279832.db2.gz VTWWIGDPWGVFRD-JOCHJYFZSA-N 1 2 412.559 2.546 50 30 HFEALO Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(CCCn2cc[nH+]c2)[C@@H]1c1ccccc1 ZINC000013722045 558859108 /nfs/dbraw/zinc/85/91/08/558859108.db2.gz WXSCRGONFRXKPI-HXUWFJFHSA-N 1 2 419.485 2.902 50 30 HFEALO N#Cc1ccccc1S(=O)(=O)N1CC[NH+](CCOc2ccc(Cl)cc2)CC1 ZINC000023823150 559181123 /nfs/dbraw/zinc/18/11/23/559181123.db2.gz XJZZKSDUUKOPFO-UHFFFAOYSA-N 1 2 405.907 2.597 50 30 HFEALO COc1cccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2ccncc2)c1 ZINC000017180632 560703079 /nfs/dbraw/zinc/70/30/79/560703079.db2.gz WWHSRAONUQXADU-HXUWFJFHSA-N 1 2 418.453 2.955 50 30 HFEALO O=C(c1ccco1)C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@@H]1c1ccc(F)cc1 ZINC000102535148 560813679 /nfs/dbraw/zinc/81/36/79/560813679.db2.gz ZZQAPVDGOUJHMH-LFVOPCPISA-N 1 2 414.433 2.563 50 30 HFEALO COc1cccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2cccnc2)c1 ZINC000102930133 560835928 /nfs/dbraw/zinc/83/59/28/560835928.db2.gz XSGATOLUYYGUNV-YDJIHCHBSA-N 1 2 418.453 2.799 50 30 HFEALO COc1cccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2cccnc2)c1 ZINC000102930131 560835956 /nfs/dbraw/zinc/83/59/56/560835956.db2.gz XSGATOLUYYGUNV-NHFXJNLRSA-N 1 2 418.453 2.799 50 30 HFEALO COC(=O)CCNC(=O)N1CCC[C@]2(C1)Nc1ccccc1NC2=[NH+]C(C)(C)C ZINC000097077581 568767394 /nfs/dbraw/zinc/76/73/94/568767394.db2.gz YZSWQXFEKYLCAP-OAQYLSRUSA-N 1 2 401.511 2.828 50 30 HFEALO N#Cc1ccc(C[NH+]2CCN(C(=O)Nc3cccc(CN4CCOC4=O)c3)CC2)cc1 ZINC000057984797 568871838 /nfs/dbraw/zinc/87/18/38/568871838.db2.gz LNDUNDKMRQIRRY-UHFFFAOYSA-N 1 2 419.485 2.860 50 30 HFEALO C=CCN1C(=O)/C(=C/c2cc(C)n(-c3ccc([NH+](C)C)cc3)c2C)C(=O)NC1=S ZINC000000681100 569005948 /nfs/dbraw/zinc/00/59/48/569005948.db2.gz YKQMDNSBCBZABH-CPNJWEJPSA-N 1 2 408.527 2.973 50 30 HFEALO CCCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc([NH+](CC)CC)cc1 ZINC000016741021 569262075 /nfs/dbraw/zinc/26/20/75/569262075.db2.gz ZKPWKKPNZGBELO-CMQBPOAVSA-N 1 2 409.577 2.934 50 30 HFEALO CCCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc([NH+](CC)CC)cc1 ZINC000016741022 569262137 /nfs/dbraw/zinc/26/21/37/569262137.db2.gz ZKPWKKPNZGBELO-GPASRXLFSA-N 1 2 409.577 2.934 50 30 HFEALO C=C(C)Cn1c(COc2cc(C)ccc2C)nnc1N1CC[C@H]([NH+]2CCOCC2)C1 ZINC000252500236 569291130 /nfs/dbraw/zinc/29/11/30/569291130.db2.gz SPWIIIULTIKITR-FQEVSTJZSA-N 1 2 411.550 2.961 50 30 HFEALO C=CCNC(=O)C[NH+]1CCN(c2ncnc3cc(-c4ccc(F)cc4)sc32)CC1 ZINC000032853506 518890258 /nfs/dbraw/zinc/89/02/58/518890258.db2.gz DGCPEBZDSJYMDN-UHFFFAOYSA-N 1 2 411.506 2.922 50 30 HFEALO COC(=O)c1ccc(/C=C2\Oc3c(ccc(O)c3CN3CC[NH+](C)CC3)C2=O)cc1 ZINC000023078068 521937089 /nfs/dbraw/zinc/93/70/89/521937089.db2.gz ATNYQCODRPNWGI-MOSHPQCFSA-N 1 2 408.454 2.542 50 30 biogenic HFEALO O=C(C=Cc1ccco1)C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@H]1c1ccccc1 ZINC000033543494 527658849 /nfs/dbraw/zinc/65/88/49/527658849.db2.gz LEAABMSTUACHMB-DYYZXQNHSA-N 1 2 422.481 2.980 50 30 HFEALO Cc1ccc(S(=O)(=O)NC[C@@H](c2ccccc2)[NH+]2CCN(CCC#N)CC2)cc1 ZINC000019771172 558279790 /nfs/dbraw/zinc/27/97/90/558279790.db2.gz VTWWIGDPWGVFRD-QFIPXVFZSA-N 1 2 412.559 2.546 50 30 HFEALO Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(CCCn2cc[nH+]c2)[C@H]1c1ccccc1 ZINC000013722048 558859041 /nfs/dbraw/zinc/85/90/41/558859041.db2.gz WXSCRGONFRXKPI-FQEVSTJZSA-N 1 2 419.485 2.902 50 30 HFEALO CC(C)[C@H](NC(=O)c1ccc(F)cc1)C(=O)N1CC[NH+](Cc2ccc(C#N)cc2)CC1 ZINC000023437936 559174332 /nfs/dbraw/zinc/17/43/32/559174332.db2.gz AWORICLDDOOEHE-QFIPXVFZSA-N 1 2 422.504 2.796 50 30 HFEALO CCOC(=O)N[C@@](O[NH+]=C(N)c1ccc(Cl)cc1)(C(=O)OCC)C(F)(F)F ZINC000004860572 559193122 /nfs/dbraw/zinc/19/31/22/559193122.db2.gz RPQJRYYTNGOIEX-CQSZACIVSA-N 1 2 411.764 2.545 50 30 HFEALO CC[NH+]1CCN(c2nc3ccccc3nc2[C@@H](C#N)S(=O)(=O)c2ccccc2)CC1 ZINC000005071768 559241595 /nfs/dbraw/zinc/24/15/95/559241595.db2.gz ZCNXYXWXTDZKFZ-HXUWFJFHSA-N 1 2 421.526 2.810 50 30 HFEALO Cc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@H]2c2ccncc2)cc1 ZINC000102484390 560811765 /nfs/dbraw/zinc/81/17/65/560811765.db2.gz ORQQXLHBKBOREY-MRJHHRETSA-N 1 2 421.497 2.534 50 30 HFEALO Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2ccncc2)s1 ZINC000102736093 560822885 /nfs/dbraw/zinc/82/28/85/560822885.db2.gz CQONOQNUUDAEIZ-GROYHEBESA-N 1 2 423.498 2.863 50 30 HFEALO Cc1n[nH]c(C)c1C(=O)C1=C(O)C(=O)N(CCCn2cc[nH+]c2)[C@H]1c1ccccc1F ZINC000102736294 560822971 /nfs/dbraw/zinc/82/29/71/560822971.db2.gz VSMRXXBKKHXKHS-WOOAAIBNSA-N 1 2 423.448 2.874 50 30 HFEALO Cc1n[nH]c(C)c1C(=O)C1=C(O)C(=O)N(CCCn2cc[nH+]c2)[C@H]1c1ccccc1 ZINC000102749756 560824371 /nfs/dbraw/zinc/82/43/71/560824371.db2.gz HIPDGYQHFWKDNZ-WOOAAIBNSA-N 1 2 405.458 2.735 50 30 HFEALO CCOc1ccc(C(=O)N=C(NCC[NH+]2CCOCC2)Nc2ccc(C)cc2)cc1 ZINC000046134139 568429859 /nfs/dbraw/zinc/42/98/59/568429859.db2.gz BTWDCILSTMCHJG-UHFFFAOYSA-N 1 2 410.518 2.924 50 30 HFEALO CC(C)[C@@](C)(C#N)NC(=O)[C@@H](C)[NH+]1CCC(C(=O)c2ccc3c(c2)OCCO3)CC1 ZINC000012812281 568986849 /nfs/dbraw/zinc/98/68/49/568986849.db2.gz PDWHNHFUFHBKHY-WAIKUNEKSA-N 1 2 413.518 2.795 50 30 HFEALO CC(=O)Nc1ccc(SCC(=O)N2CC[NH+](Cc3ccc(C#N)cc3)CC2)cc1 ZINC000012855774 569010988 /nfs/dbraw/zinc/01/09/88/569010988.db2.gz ACYHUJARZXUDPL-UHFFFAOYSA-N 1 2 408.527 2.953 50 30 HFEALO O=C(c1ccco1)C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@@H]1c1cccc(F)c1 ZINC000006813513 569136741 /nfs/dbraw/zinc/13/67/41/569136741.db2.gz OEIQYZWPUWHCRS-LFVOPCPISA-N 1 2 414.433 2.563 50 30 HFEALO O=C(c1ccco1)C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@H]1c1cccc(F)c1 ZINC000006813517 569136810 /nfs/dbraw/zinc/13/68/10/569136810.db2.gz OEIQYZWPUWHCRS-WOOAAIBNSA-N 1 2 414.433 2.563 50 30 HFEALO C=C(C)Cn1c(=O)c2c(nc3n2[C@@H](C)C(C)=[NH+]N3Cc2ccccc2F)n(C)c1=O ZINC000008706131 571103531 /nfs/dbraw/zinc/10/35/31/571103531.db2.gz GEGYNZYTUWVYNS-AWEZNQCLSA-N 1 2 410.453 2.569 50 30 HFEALO C=CC[NH+]1CCN(C(=O)c2cn(-c3ccc(-c4nc(C(C)(C)C)no4)cn3)cn2)CC1 ZINC000065251156 518866452 /nfs/dbraw/zinc/86/64/52/518866452.db2.gz MJBOTUFNTJJPBW-UHFFFAOYSA-N 1 2 421.505 2.559 50 30 HFEALO C=CCn1c(=O)c2ccc(C(=O)NCc3ccccc3C[NH+](C)C)cc2[nH]c1=S ZINC000024083502 519196992 /nfs/dbraw/zinc/19/69/92/519196992.db2.gz NZMMEMQNPCCLKE-UHFFFAOYSA-N 1 2 408.527 2.863 50 30 HFEALO CCOC(=O)CSc1nnc(C[N@@H+]2C[C@@H](C)/C(=N\O)C[C@@H]2C)n1-c1ccccc1 ZINC000022134183 520812993 /nfs/dbraw/zinc/81/29/93/520812993.db2.gz XIOXNIZVZXFDPJ-FXIOFOBMSA-N 1 2 417.535 2.983 50 30 HFEALO CCOC(=O)CSc1nnc(C[N@H+]2C[C@@H](C)/C(=N\O)C[C@@H]2C)n1-c1ccccc1 ZINC000022134183 520813003 /nfs/dbraw/zinc/81/30/03/520813003.db2.gz XIOXNIZVZXFDPJ-FXIOFOBMSA-N 1 2 417.535 2.983 50 30 HFEALO COc1ccc(C(=O)N/C(=[NH+]/c2ccc(C)cc2)N2CCN(CCC#N)CC2)cc1 ZINC000033251313 523618446 /nfs/dbraw/zinc/61/84/46/523618446.db2.gz RKSZUXRTFJOQMS-UHFFFAOYSA-N 1 2 405.502 2.952 50 30 HFEALO Cc1cc(N2CCN(CC(=O)N(CCC#N)c3ccccc3)CC2)nc(C(C)C)[nH+]1 ZINC000027544948 525077188 /nfs/dbraw/zinc/07/71/88/525077188.db2.gz IBZXYXRLQLZYAT-UHFFFAOYSA-N 1 2 406.534 2.977 50 30 HFEALO N#CC1(c2ccccc2)CC[NH+]([C@@H]2CC(=O)N(c3ccc4c(c3)OCO4)C2=O)CC1 ZINC000019877409 558300234 /nfs/dbraw/zinc/30/02/34/558300234.db2.gz ZMHSMCBMJMLQHH-GOSISDBHSA-N 1 2 403.438 2.605 50 30 HFEALO C[NH+]=C(Nc1ccc2c(c1)OCO2)S[C@@H]1CC(=O)N(c2ccc(F)cc2)C1=O ZINC000102436473 559150342 /nfs/dbraw/zinc/15/03/42/559150342.db2.gz BPZPPPVSVLZJCT-MRXNPFEDSA-N 1 2 401.419 2.827 50 30 HFEALO C=CCN1C(SCc2ccc(Br)cc2)=[NH+][C@@H]2CS(=O)(=O)C[C@@H]21 ZINC000011999322 559270460 /nfs/dbraw/zinc/27/04/60/559270460.db2.gz LWHWHHOTVOSFBI-KGLIPLIRSA-N 1 2 401.351 2.706 50 30 HFEALO CC[NH+](CC)c1ccc(N2/C(=N/C(=O)C(C)C)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1 ZINC000005377776 560575029 /nfs/dbraw/zinc/57/50/29/560575029.db2.gz XYELVXZVUQPNJA-BPNFLLTHSA-N 1 2 409.577 2.790 50 30 HFEALO COC(=O)C=C(O)CSc1nc2c(c(-c3cccs3)c1C#N)C[N@H+](C)CC2 ZINC000020230588 568595249 /nfs/dbraw/zinc/59/52/49/568595249.db2.gz UHRAIYUIEYWYRP-UHFFFAOYSA-N 1 2 401.513 2.894 50 30 HFEALO COC(=O)C=C(O)CSc1nc2c(c(-c3cccs3)c1C#N)C[N@@H+](C)CC2 ZINC000020230588 568595250 /nfs/dbraw/zinc/59/52/50/568595250.db2.gz UHRAIYUIEYWYRP-UHFFFAOYSA-N 1 2 401.513 2.894 50 30 HFEALO COC(=O)CC(=O)CSc1nc2c(c(-c3cccs3)c1C#N)C[N@H+](C)CC2 ZINC000020230588 568595252 /nfs/dbraw/zinc/59/52/52/568595252.db2.gz UHRAIYUIEYWYRP-UHFFFAOYSA-N 1 2 401.513 2.894 50 30 HFEALO COC(=O)CC(=O)CSc1nc2c(c(-c3cccs3)c1C#N)C[N@@H+](C)CC2 ZINC000020230588 568595253 /nfs/dbraw/zinc/59/52/53/568595253.db2.gz UHRAIYUIEYWYRP-UHFFFAOYSA-N 1 2 401.513 2.894 50 30 HFEALO COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2cccnc2)cc1 ZINC000002469994 568773092 /nfs/dbraw/zinc/77/30/92/568773092.db2.gz JNKSISOSNFBRTM-FQEVSTJZSA-N 1 2 418.453 2.955 50 30 HFEALO CN(C(=O)CN1CC[NH+](Cc2cnn(-c3ccccc3)c2)CC1)C1(C#N)CCCCC1 ZINC000089310197 569058425 /nfs/dbraw/zinc/05/84/25/569058425.db2.gz AUOZFDRORZOZBJ-UHFFFAOYSA-N 1 2 420.561 2.675 50 30 HFEALO COc1ccc([C@@H](NC(=O)C[NH+]2CCN(c3ccc(C#N)nc3)CC2)C(C)C)cc1 ZINC000170618470 569247920 /nfs/dbraw/zinc/24/79/20/569247920.db2.gz BILRDSKXQGESNM-QHCPKHFHSA-N 1 2 407.518 2.597 50 30 HFEALO CC1(C)CCC[C@](C)(C#CC[NH+]2CCN(C(=O)[C@@H]3COc4ccccc4O3)CC2)O1 ZINC000020624967 520361852 /nfs/dbraw/zinc/36/18/52/520361852.db2.gz CESRXTHVAMEENM-XUZZJYLKSA-N 1 2 412.530 2.712 50 30 HFEALO CC1(C)CCC[C@](C)(C#CC[NH+]2CCN(C(=O)[C@H]3COc4ccccc4O3)CC2)O1 ZINC000020624973 520362041 /nfs/dbraw/zinc/36/20/41/520362041.db2.gz CESRXTHVAMEENM-ZJSXRUAMSA-N 1 2 412.530 2.712 50 30 HFEALO Cc1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)o1 ZINC000019216338 558850267 /nfs/dbraw/zinc/85/02/67/558850267.db2.gz JLJFGBYGZNDXCW-SFHVURJKSA-N 1 2 416.499 2.950 50 30 HFEALO C=CCn1c(SCC(=O)N2CCN(c3cccc[nH+]3)CC2)nnc1-c1ccoc1C ZINC000018406233 560880506 /nfs/dbraw/zinc/88/05/06/560880506.db2.gz FQZWIMUNDJELEB-UHFFFAOYSA-N 1 2 424.530 2.868 50 30 HFEALO CCc1ccccc1NC(=NC(=O)c1cccc(OC)c1)NCC[NH+]1CCOCC1 ZINC000046134445 568429956 /nfs/dbraw/zinc/42/99/56/568429956.db2.gz BORUEJMFJDTKFB-UHFFFAOYSA-N 1 2 410.518 2.788 50 30 HFEALO CCOc1ccc(C(=O)N=C(NCC[NH+]2CCOCC2)Nc2ccc(F)cc2)cc1 ZINC000046134908 568429994 /nfs/dbraw/zinc/42/99/94/568429994.db2.gz YUDIIFYYQPCNRX-UHFFFAOYSA-N 1 2 414.481 2.755 50 30 HFEALO COc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2cccc(F)c2)c(O)c1 ZINC000020309667 568598170 /nfs/dbraw/zinc/59/81/70/568598170.db2.gz APXPJBMYVUAQNW-IBGZPJMESA-N 1 2 414.433 2.680 50 30 HFEALO N#CCCN(CC[NH+]1CCOCC1)c1cc(C(F)(F)F)nc(-c2ccncc2)n1 ZINC000084615183 568953270 /nfs/dbraw/zinc/95/32/70/568953270.db2.gz UZGOTXPOLORAOA-UHFFFAOYSA-N 1 2 406.412 2.610 50 30 HFEALO COc1ccc(N2CC[N@H+](CC(=O)Nc3cc(OC)c(OC)cc3C#N)C[C@H]2C)cc1 ZINC000055227762 569395074 /nfs/dbraw/zinc/39/50/74/569395074.db2.gz BURCFVZBMZMREF-MRXNPFEDSA-N 1 2 424.501 2.733 50 30 HFEALO COc1ccc(N2CC[N@@H+](CC(=O)Nc3cc(OC)c(OC)cc3C#N)C[C@H]2C)cc1 ZINC000055227762 569395075 /nfs/dbraw/zinc/39/50/75/569395075.db2.gz BURCFVZBMZMREF-MRXNPFEDSA-N 1 2 424.501 2.733 50 30 HFEALO CC(C)[C@@](C)(C#N)NC(=O)CN1CC[NH+](Cc2ccc(OC(F)(F)F)cc2)CC1 ZINC000027772853 519807591 /nfs/dbraw/zinc/80/75/91/519807591.db2.gz CVTSSGQPYWVNCY-LJQANCHMSA-N 1 2 412.456 2.757 50 30 HFEALO COc1ccc(/C=C2\Oc3c(ccc(O)c3CN3CC[NH+](C)CC3)C2=O)c(OC)c1 ZINC000023078065 523422984 /nfs/dbraw/zinc/42/29/84/523422984.db2.gz SNNORCUTCFOMEN-MTJSOVHGSA-N 1 2 410.470 2.773 50 30 biogenic HFEALO O=C(C=Cc1ccco1)C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@@H]1c1ccccc1 ZINC000016741870 527639520 /nfs/dbraw/zinc/63/95/20/527639520.db2.gz LEAABMSTUACHMB-DGSRBQDKSA-N 1 2 422.481 2.980 50 30 HFEALO Cc1ccc(OCC(=O)ONC(=[NH2+])c2ccc([N+](=O)[O-])cc2)c(Br)c1 ZINC000004685109 557581010 /nfs/dbraw/zinc/58/10/10/557581010.db2.gz WGSXGOOJANQVBD-UHFFFAOYSA-N 1 2 408.208 2.908 50 30 HFEALO CCOC(=O)c1ccsc1NC(=O)CN1CC[NH+](Cc2ccc(C#N)cc2)CC1 ZINC000022848609 557838522 /nfs/dbraw/zinc/83/85/22/557838522.db2.gz VHNMSOYAKNONDB-UHFFFAOYSA-N 1 2 412.515 2.553 50 30 HFEALO N#Cc1ccc(C[NH+]2CCN(C(=O)CCc3nc(-c4cccs4)no3)CC2)cc1 ZINC000023438457 559174832 /nfs/dbraw/zinc/17/48/32/559174832.db2.gz GVKRAYLBBZJCJP-UHFFFAOYSA-N 1 2 407.499 2.947 50 30 HFEALO Cc1ccc(C)c(NC(=NC(=O)c2ccc3c(c2)OCO3)NCC[NH+]2CCOCC2)c1 ZINC000046134033 568429651 /nfs/dbraw/zinc/42/96/51/568429651.db2.gz FZLBYZNRGSFDMB-UHFFFAOYSA-N 1 2 424.501 2.562 50 30 HFEALO CCc1ccc(NC(=NC(=O)c2ccc3c(c2)OCO3)NCC[NH+]2CCOCC2)cc1 ZINC000046140739 568430131 /nfs/dbraw/zinc/43/01/31/568430131.db2.gz PZUIGLMPVKTVFR-UHFFFAOYSA-N 1 2 424.501 2.508 50 30 HFEALO N#Cc1ccc(C[NH+]2CCN(C(=O)Cc3cc(Cl)c4c(c3)OCCO4)CC2)cc1 ZINC000024612885 568431542 /nfs/dbraw/zinc/43/15/42/568431542.db2.gz BLQNJVDNPFCUJS-UHFFFAOYSA-N 1 2 411.889 2.870 50 30 HFEALO N#Cc1ccc(S(=O)(=O)Nc2ccc(-n3cc[nH+]c3)nc2)cc1Br ZINC000225713219 568779598 /nfs/dbraw/zinc/77/95/98/568779598.db2.gz GELBZBPWQPIXGP-UHFFFAOYSA-N 1 2 404.249 2.702 50 30 HFEALO CCc1ccc(/C=C2\Oc3c(ccc(O)c3C[NH2+][C@H]3CCS(=O)(=O)C3)C2=O)cc1 ZINC000057312354 568826546 /nfs/dbraw/zinc/82/65/46/568826546.db2.gz GHNCAWWWNMMTRL-VBNMEBLOSA-N 1 2 413.495 2.848 50 30 HFEALO Cc1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)o1 ZINC000006813303 569136861 /nfs/dbraw/zinc/13/68/61/569136861.db2.gz XXMJVFHFAAFRBS-SELCWUDQSA-N 1 2 416.499 2.794 50 30 HFEALO CCOC(=O)C1CC[NH+](CC(=O)Nc2c(C#N)c(C)c(C)n2Cc2ccco2)CC1 ZINC000007614223 569295684 /nfs/dbraw/zinc/29/56/84/569295684.db2.gz WWNZQXYLHQKIEC-UHFFFAOYSA-N 1 2 412.490 2.832 50 30 HFEALO C=CCN(C(=O)C[NH+]1CCN(c2ncc(Br)cn2)CC1)c1ccccc1 ZINC000040153551 518732112 /nfs/dbraw/zinc/73/21/12/518732112.db2.gz UEHJJZUEVLSAJL-UHFFFAOYSA-N 1 2 416.323 2.580 50 30 HFEALO CCc1ccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc1 ZINC000006785503 524034014 /nfs/dbraw/zinc/03/40/14/524034014.db2.gz FTEFGEPDUAQVTA-JBCNATCCSA-N 1 2 424.497 2.986 50 30 HFEALO COc1ccc(OCC(=[NH2+])NOC(=O)CO/N=C(\C)c2ccc(Cl)cc2)cc1 ZINC000004361811 557546802 /nfs/dbraw/zinc/54/68/02/557546802.db2.gz MSAJXQCFGNTYFO-LPYMAVHISA-N 1 2 405.838 2.984 50 30 HFEALO Cc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@H]2c2cccnc2)cc1 ZINC000006812961 557724408 /nfs/dbraw/zinc/72/44/08/557724408.db2.gz JIHZHXAXGMNUNS-NRFANRHFSA-N 1 2 421.497 2.691 50 30 HFEALO CCC(CC)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc([NH+](C)C)cc1 ZINC000101300207 560791286 /nfs/dbraw/zinc/79/12/86/560791286.db2.gz YALBQUNRRKSQPX-NNGLLJABSA-N 1 2 409.577 2.790 50 30 HFEALO O=C(C1=C(O)C(=O)N(CCCn2cc[nH+]c2)[C@@H]1c1cccnc1)c1ccc(F)cc1 ZINC000104183456 560849389 /nfs/dbraw/zinc/84/93/89/560849389.db2.gz ZMBLWBGHLYTRHC-LFVOPCPISA-N 1 2 406.417 2.929 50 30 HFEALO COc1ccc(NC(=NC(=O)c2ccc(Cl)cc2)NCC[NH+]2CCOCC2)cc1 ZINC000046134323 568429918 /nfs/dbraw/zinc/42/99/18/568429918.db2.gz CDPRGFXTRMEQCF-UHFFFAOYSA-N 1 2 416.909 2.879 50 30 HFEALO CCc1ccc(/C=C2\Oc3c(ccc(O)c3C[NH2+][C@@H]3CCS(=O)(=O)C3)C2=O)cc1 ZINC000057312351 568826604 /nfs/dbraw/zinc/82/66/04/568826604.db2.gz GHNCAWWWNMMTRL-IWEBCOIVSA-N 1 2 413.495 2.848 50 30 HFEALO CC(=O)NCc1ccc(C(=O)N/C(NC[C@@H]2CCCO2)=[NH+]/c2cccc(C)c2)cc1 ZINC000015828144 569011836 /nfs/dbraw/zinc/01/18/36/569011836.db2.gz GYBWCGKISBGHEV-NRFANRHFSA-N 1 2 408.502 2.817 50 30 HFEALO Cc1ccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc1 ZINC000006813186 569136732 /nfs/dbraw/zinc/13/67/32/569136732.db2.gz LQSHUGIZXDZFRO-YDJIHCHBSA-N 1 2 410.470 2.732 50 30 HFEALO C=CCn1c(S[C@H](C)C(=O)N2CC[NH+](CC)CC2)nc2cc(Cl)ccc2c1=O ZINC000025784404 519255001 /nfs/dbraw/zinc/25/50/01/519255001.db2.gz NQWPRIGCFWPWKR-CQSZACIVSA-N 1 2 420.966 2.881 50 30 HFEALO COc1ccc(C)cc1C[NH+]1CCN(C[C@@H](O)COc2ccc(CC#N)cc2)CC1 ZINC000022777205 523810191 /nfs/dbraw/zinc/81/01/91/523810191.db2.gz YWUARWOHNBOINK-JOCHJYFZSA-N 1 2 409.530 2.627 50 30 HFEALO Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(CCCn2cc[nH+]c2)[C@@H]1c1ccccc1 ZINC000102737483 527602559 /nfs/dbraw/zinc/60/25/59/527602559.db2.gz FNGJOTBMPPTVMM-YDJIHCHBSA-N 1 2 419.485 2.745 50 30 HFEALO O=C(c1cccs1)C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@H]1c1ccco1 ZINC000019883938 558301884 /nfs/dbraw/zinc/30/18/84/558301884.db2.gz RBTQMDDTIXIYNE-KRWDZBQOSA-N 1 2 402.472 2.642 50 30 HFEALO CC[NH+]1CCN(Cc2c3c(ccc2O)C(=O)/C(=C/c2ccc4c(c2)OCO4)O3)CC1 ZINC000020517435 558383113 /nfs/dbraw/zinc/38/31/13/558383113.db2.gz LDPINNNGSKUZDN-MTJSOVHGSA-N 1 2 408.454 2.875 50 30 HFEALO O=C(c1ccco1)C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@H]1c1ccc(F)cc1 ZINC000013161721 558524575 /nfs/dbraw/zinc/52/45/75/558524575.db2.gz YWGROVRGFJFBKK-IBGZPJMESA-N 1 2 414.433 2.719 50 30 HFEALO Cc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@@H]2c2ccco2)cc1 ZINC000102930754 560835449 /nfs/dbraw/zinc/83/54/49/560835449.db2.gz BYIVMVDEOXIBIQ-YDJIHCHBSA-N 1 2 410.470 2.732 50 30 HFEALO CCOc1ccc(C(=O)N=C(NCC[NH+]2CCOCC2)Nc2cccc(C)c2)cc1 ZINC000046134215 568429937 /nfs/dbraw/zinc/42/99/37/568429937.db2.gz KBUCTHDAYSNBOG-UHFFFAOYSA-N 1 2 410.518 2.924 50 30 HFEALO C#CCOC(=O)C[C@@H](C(=O)Nc1ccccc1[N+](=O)[O-])[N@@H+]1CCc2ccccc2C1 ZINC000015228858 569004667 /nfs/dbraw/zinc/00/46/67/569004667.db2.gz VKEITUDFTNTGQJ-FQEVSTJZSA-N 1 2 407.426 2.527 50 30 HFEALO C#CCOC(=O)C[C@@H](C(=O)Nc1ccccc1[N+](=O)[O-])[N@H+]1CCc2ccccc2C1 ZINC000015228858 569004669 /nfs/dbraw/zinc/00/46/69/569004669.db2.gz VKEITUDFTNTGQJ-FQEVSTJZSA-N 1 2 407.426 2.527 50 30 HFEALO Cc1c([NH+]=Cc2cc([N+](=O)[O-])ccc2N2CCOCC2)c(=O)n(-c2ccccc2)n1C ZINC000252629175 569311432 /nfs/dbraw/zinc/31/14/32/569311432.db2.gz UAJORFAEFYTFBE-UHFFFAOYSA-N 1 2 421.457 2.980 50 30 HFEALO CCOC(=O)[C@H]1CCC[N@H+](CC(=O)Nc2c(C#N)c(C)c(C)n2Cc2ccco2)C1 ZINC000009049428 571216070 /nfs/dbraw/zinc/21/60/70/571216070.db2.gz VFTZYHPQFUFYMK-KRWDZBQOSA-N 1 2 412.490 2.832 50 30 HFEALO CCOC(=O)[C@H]1CCC[N@@H+](CC(=O)Nc2c(C#N)c(C)c(C)n2Cc2ccco2)C1 ZINC000009049428 571216071 /nfs/dbraw/zinc/21/60/71/571216071.db2.gz VFTZYHPQFUFYMK-KRWDZBQOSA-N 1 2 412.490 2.832 50 30 HFEALO N#Cc1c2c(c(-c3ccco3)nc1N1CC[NH+](CC(=O)N3CCCCC3)CC1)CCC2 ZINC000006764269 132315281 /nfs/dbraw/zinc/31/52/81/132315281.db2.gz JSXREXMOQWWEII-UHFFFAOYSA-N 1 2 419.529 2.836 50 30 HFEALO C=CC[N@@H+](CC(=O)N1CCN(c2oc(C)nc2C#N)CC1)Cc1ccc(Cl)s1 ZINC000029702484 518747464 /nfs/dbraw/zinc/74/74/64/518747464.db2.gz ZGLSYNHNBCAQIY-UHFFFAOYSA-N 1 2 419.938 2.906 50 30 HFEALO C=CC[N@H+](CC(=O)N1CCN(c2oc(C)nc2C#N)CC1)Cc1ccc(Cl)s1 ZINC000029702484 518747472 /nfs/dbraw/zinc/74/74/72/518747472.db2.gz ZGLSYNHNBCAQIY-UHFFFAOYSA-N 1 2 419.938 2.906 50 30 HFEALO C=CC[N@H+](Cc1nc2sc3c(c2c(=O)[nH]1)CCCC3)C[C@H](O)COCC(C)C ZINC000036158759 518799938 /nfs/dbraw/zinc/79/99/38/518799938.db2.gz SGLISCIMLYEUAV-HNNXBMFYSA-N 1 2 405.564 2.885 50 30 HFEALO C=CC[N@@H+](Cc1nc2sc3c(c2c(=O)[nH]1)CCCC3)C[C@H](O)COCC(C)C ZINC000036158759 518799948 /nfs/dbraw/zinc/79/99/48/518799948.db2.gz SGLISCIMLYEUAV-HNNXBMFYSA-N 1 2 405.564 2.885 50 30 HFEALO NC1=C(c2nc(-c3ccc(Cl)cc3)cs2)C(=O)CN1CCC[NH+]1CCOCC1 ZINC000020624814 527136753 /nfs/dbraw/zinc/13/67/53/527136753.db2.gz OBJFBUJOKKQJAT-UHFFFAOYSA-N 1 2 418.950 2.698 50 30 HFEALO O=C(c1ccco1)C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@@H]1c1cccs1 ZINC000001157101 557214935 /nfs/dbraw/zinc/21/49/35/557214935.db2.gz ANBXEGYIECEXLK-QGZVFWFLSA-N 1 2 402.472 2.642 50 30 HFEALO C[C@H](Oc1ccc(Br)cc1)C(=O)ONC(=[NH2+])c1ccc([N+](=O)[O-])cc1 ZINC000005060129 557632334 /nfs/dbraw/zinc/63/23/34/557632334.db2.gz RHJAZKPKHYDMLJ-JTQLQIEISA-N 1 2 408.208 2.988 50 30 HFEALO COc1ccc(-c2noc(CN3CC[NH+](CCOc4ccc(C#N)cc4)CC3)n2)cc1 ZINC000097550222 557823079 /nfs/dbraw/zinc/82/30/79/557823079.db2.gz RNBNJOMJQKQSRQ-UHFFFAOYSA-N 1 2 419.485 2.813 50 30 HFEALO O=C(C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@H]1c1ccccc1)c1ccccc1 ZINC000019884614 558301841 /nfs/dbraw/zinc/30/18/41/558301841.db2.gz WUEBEWCEWILXKU-NRFANRHFSA-N 1 2 406.482 2.987 50 30 HFEALO O=C(c1ccco1)C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@@H]1c1ccc(F)cc1 ZINC000017721267 558827770 /nfs/dbraw/zinc/82/77/70/558827770.db2.gz YWGROVRGFJFBKK-LJQANCHMSA-N 1 2 414.433 2.719 50 30 HFEALO C[NH+](C)c1ccc(N2/C(=N/C(=O)CC(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1 ZINC000005323076 560568619 /nfs/dbraw/zinc/56/86/19/560568619.db2.gz KTACRQANPGRXGS-SKOAFDGASA-N 1 2 409.577 2.790 50 30 HFEALO Cc1n[nH]c(C)c1C(=O)C1=C(O)C(=O)N(CCCn2cc[nH+]c2)[C@@H]1c1ccccc1 ZINC000102749759 560824431 /nfs/dbraw/zinc/82/44/31/560824431.db2.gz HIPDGYQHFWKDNZ-LFVOPCPISA-N 1 2 405.458 2.735 50 30 HFEALO COc1cccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@H]2c2ccccn2)c1 ZINC000102803418 560826696 /nfs/dbraw/zinc/82/66/96/560826696.db2.gz BSCFGQIMFDUAJR-NHFXJNLRSA-N 1 2 418.453 2.799 50 30 HFEALO COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3cc[nH+]c3)[C@@H]2c2ccccn2)cc1 ZINC000102805187 560827197 /nfs/dbraw/zinc/82/71/97/560827197.db2.gz ZIVYZYWNSNRBQM-YDJIHCHBSA-N 1 2 418.453 2.799 50 30 HFEALO O=C(C1=C(O)C(=O)N(CCCn2cc[nH+]c2)[C@H]1c1cccnc1)c1ccc(F)cc1 ZINC000104183461 560849230 /nfs/dbraw/zinc/84/92/30/560849230.db2.gz ZMBLWBGHLYTRHC-WOOAAIBNSA-N 1 2 406.417 2.929 50 30 HFEALO CC(C)[C@](C)(C#N)NC(=O)[C@H](C)[NH+]1CCC(C(=O)c2ccc3c(c2)OCCO3)CC1 ZINC000012812291 568986782 /nfs/dbraw/zinc/98/67/82/568986782.db2.gz PDWHNHFUFHBKHY-HJPURHCSSA-N 1 2 413.518 2.795 50 30 HFEALO C[NH+](C)c1ccc(N2/C(=N/C(=O)c3ccccc3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1 ZINC000006669806 569086498 /nfs/dbraw/zinc/08/64/98/569086498.db2.gz DRZIYKYPTXVRQW-ZEYQEJGOSA-N 1 2 415.540 2.668 50 30 HFEALO Cc1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)o1 ZINC000006813309 569136745 /nfs/dbraw/zinc/13/67/45/569136745.db2.gz XXMJVFHFAAFRBS-GHNGSUTGSA-N 1 2 416.499 2.794 50 30 HFEALO CCC(CC)C(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc([NH+](C)C)cc1 ZINC000017028968 569272104 /nfs/dbraw/zinc/27/21/04/569272104.db2.gz YALBQUNRRKSQPX-LGCYAQKOSA-N 1 2 409.577 2.790 50 30 HFEALO O=S(=O)(NCC#CC[N@@H+]1CCc2ccccc2C1)c1ccc(Br)cc1 ZINC000077197662 571312509 /nfs/dbraw/zinc/31/25/09/571312509.db2.gz AMZPIZREWSSIJT-UHFFFAOYSA-N 1 2 419.344 2.789 50 30 HFEALO O=S(=O)(NCC#CC[N@H+]1CCc2ccccc2C1)c1ccc(Br)cc1 ZINC000077197662 571312510 /nfs/dbraw/zinc/31/25/10/571312510.db2.gz AMZPIZREWSSIJT-UHFFFAOYSA-N 1 2 419.344 2.789 50 30 HFEALO N#CC1(c2ccccc2)CC[NH+]([C@H]2CC(=O)N(c3ccc4c(c3)OCO4)C2=O)CC1 ZINC000004721179 557586488 /nfs/dbraw/zinc/58/64/88/557586488.db2.gz ZMHSMCBMJMLQHH-SFHVURJKSA-N 1 2 403.438 2.605 50 30 HFEALO O=C(c1ccco1)C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@H]1c1cccs1 ZINC000018042872 558829925 /nfs/dbraw/zinc/82/99/25/558829925.db2.gz ANBXEGYIECEXLK-KRWDZBQOSA-N 1 2 402.472 2.642 50 30 HFEALO O=C(C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@@H]1c1ccco1)c1ccc(F)cc1 ZINC000018059943 558830199 /nfs/dbraw/zinc/83/01/99/558830199.db2.gz VDVQATIWFPJWHM-LJQANCHMSA-N 1 2 414.433 2.719 50 30 HFEALO Cc1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)o1 ZINC000019216340 558850300 /nfs/dbraw/zinc/85/03/00/558850300.db2.gz JLJFGBYGZNDXCW-GOSISDBHSA-N 1 2 416.499 2.950 50 30 HFEALO Cc1cc(N2CC[NH+](CC(=O)NC(C)(C)C)CC2)n2c3ccccc3nc2c1C#N ZINC000023043298 558992797 /nfs/dbraw/zinc/99/27/97/558992797.db2.gz RWWRYEHJEICFNP-UHFFFAOYSA-N 1 2 404.518 2.704 50 30 HFEALO CC[NH+]1CCN(c2nc3ccccc3nc2[C@H](C#N)S(=O)(=O)c2ccccc2)CC1 ZINC000005071770 559241590 /nfs/dbraw/zinc/24/15/90/559241590.db2.gz ZCNXYXWXTDZKFZ-FQEVSTJZSA-N 1 2 421.526 2.810 50 30 HFEALO Cc1ccc(NC(=NC(=O)c2ccc3c(c2)OCO3)NCC[NH+]2CCOCC2)cc1C ZINC000046133799 568429794 /nfs/dbraw/zinc/42/97/94/568429794.db2.gz CHPCBONIMBDGLM-UHFFFAOYSA-N 1 2 424.501 2.562 50 30 HFEALO COc1cc(C=O)ccc1OCC#C[C@H]1c2c(cc3c(c2OC)OCO3)CC[N@H+]1C ZINC000020112857 568589223 /nfs/dbraw/zinc/58/92/23/568589223.db2.gz UZMYKDAJLBSYLL-KRWDZBQOSA-N 1 2 409.438 2.856 50 30 biogenic HFEALO COc1cc(C=O)ccc1OCC#C[C@H]1c2c(cc3c(c2OC)OCO3)CC[N@@H+]1C ZINC000020112857 568589224 /nfs/dbraw/zinc/58/92/24/568589224.db2.gz UZMYKDAJLBSYLL-KRWDZBQOSA-N 1 2 409.438 2.856 50 30 biogenic HFEALO C=CCN1C(SCc2ccc(Br)cc2)=[NH+][C@H]2CS(=O)(=O)C[C@H]21 ZINC000009303976 571246302 /nfs/dbraw/zinc/24/63/02/571246302.db2.gz LWHWHHOTVOSFBI-UONOGXRCSA-N 1 2 401.351 2.706 50 30 HFEALO N#Cc1c2c(c(-c3ccccc3)nc1N1CC[NH+](CC(=O)N3CCCC3)CC1)CCC2 ZINC000006759474 132315118 /nfs/dbraw/zinc/31/51/18/132315118.db2.gz JOPCFDZUFDOQIB-UHFFFAOYSA-N 1 2 415.541 2.853 50 30 HFEALO CCC(CC)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc([NH+](C)C)cc1 ZINC000101300203 521481251 /nfs/dbraw/zinc/48/12/51/521481251.db2.gz YALBQUNRRKSQPX-YTLYVFJMSA-N 1 2 409.577 2.790 50 30 HFEALO CCc1cccc(CC)c1NC(=O)CON=C(N)C[NH+]1CCN(c2ccccc2)CC1 ZINC000040149496 524067953 /nfs/dbraw/zinc/06/79/53/524067953.db2.gz AXBQRJUPMMBFAC-UHFFFAOYSA-N 1 2 423.561 2.861 50 30 HFEALO C[C@@H](C#N)Sc1ccc(S(=O)(=O)N2CC[NH+](Cc3ccccc3)CC2)cn1 ZINC000032739685 526239390 /nfs/dbraw/zinc/23/93/90/526239390.db2.gz LVYLXUMLKHSPHO-INIZCTEOSA-N 1 2 402.545 2.592 50 30 HFEALO N#Cc1c2c(sc1NC(=O)CN1CC[NH+](Cc3ccc4c(c3)CCO4)CC1)CCC2 ZINC000022789266 557824199 /nfs/dbraw/zinc/82/41/99/557824199.db2.gz OBBNHUUBAZOAJJ-UHFFFAOYSA-N 1 2 422.554 2.800 50 30 HFEALO COc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccc(C)cc2)c(O)c1 ZINC000020310208 558355102 /nfs/dbraw/zinc/35/51/02/558355102.db2.gz ICZAYLRIWWFLGZ-HXUWFJFHSA-N 1 2 410.470 2.849 50 30 HFEALO C[NH+](C)c1ccc(N2/C(=N/C(=O)c3ccccc3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1 ZINC000015952048 558763963 /nfs/dbraw/zinc/76/39/63/558763963.db2.gz DRZIYKYPTXVRQW-HFJCDAHVSA-N 1 2 415.540 2.668 50 30 HFEALO O=C(C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@H]1c1ccccc1)c1ccc(F)cc1 ZINC000102873202 560830316 /nfs/dbraw/zinc/83/03/16/560830316.db2.gz IFIJFRGNLFUGPP-MRJHHRETSA-N 1 2 424.472 2.970 50 30 HFEALO COc1cccc(C(=O)N=C(NCC[NH+]2CCOCC2)Nc2cc(C)cc(C)c2)c1 ZINC000046134573 568429840 /nfs/dbraw/zinc/42/98/40/568429840.db2.gz XJNANILJYPBUGR-UHFFFAOYSA-N 1 2 410.518 2.842 50 30 HFEALO O=C(c1ccco1)C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@@H]1c1cccc(F)c1 ZINC000020057905 568586883 /nfs/dbraw/zinc/58/68/83/568586883.db2.gz APYGYYUKKVZHFP-LJQANCHMSA-N 1 2 414.433 2.719 50 30 HFEALO C[N@@H+]1CCc2c(C#N)c(SCC(=O)Nc3nccs3)nc(N3CCCC3)c2C1 ZINC000020647675 568638616 /nfs/dbraw/zinc/63/86/16/568638616.db2.gz LQDAZUZKLXBCRZ-UHFFFAOYSA-N 1 2 414.560 2.729 50 30 HFEALO C[N@H+]1CCc2c(C#N)c(SCC(=O)Nc3nccs3)nc(N3CCCC3)c2C1 ZINC000020647675 568638618 /nfs/dbraw/zinc/63/86/18/568638618.db2.gz LQDAZUZKLXBCRZ-UHFFFAOYSA-N 1 2 414.560 2.729 50 30 HFEALO COC(=O)CCNC(=O)N1CCC[C@@]2(C1)Nc1ccccc1NC2=[NH+]C(C)(C)C ZINC000097077583 568767348 /nfs/dbraw/zinc/76/73/48/568767348.db2.gz YZSWQXFEKYLCAP-NRFANRHFSA-N 1 2 401.511 2.828 50 30 HFEALO Cc1cccc(C[N@@H+]2CCN(Cc3ccc(C#CC(C)(C)O)cc3)C[C@H]2CCO)n1 ZINC000104371187 569008439 /nfs/dbraw/zinc/00/84/39/569008439.db2.gz SRCOANXAABQVMP-XMMPIXPASA-N 1 2 407.558 2.581 50 30 HFEALO Cc1cccc(C[N@H+]2CCN(Cc3ccc(C#CC(C)(C)O)cc3)C[C@H]2CCO)n1 ZINC000104371187 569008440 /nfs/dbraw/zinc/00/84/40/569008440.db2.gz SRCOANXAABQVMP-XMMPIXPASA-N 1 2 407.558 2.581 50 30 HFEALO C=CCNc1ncnc2sc(C(=O)NCC3([NH+]4CCOCC4)CCCC3)c(C)c21 ZINC000019743422 569018380 /nfs/dbraw/zinc/01/83/80/569018380.db2.gz XITQGGKMWLYUJV-UHFFFAOYSA-N 1 2 415.563 2.972 50 30 HFEALO CCOC(=O)CSc1nnc(C[N@@H+]2C[C@@H](C)/C(=N\O)C[C@H]2C)n1-c1ccccc1 ZINC000245257233 569055625 /nfs/dbraw/zinc/05/56/25/569055625.db2.gz XIOXNIZVZXFDPJ-XQKIPLBBSA-N 1 2 417.535 2.983 50 30 HFEALO CCOC(=O)CSc1nnc(C[N@H+]2C[C@@H](C)/C(=N\O)C[C@H]2C)n1-c1ccccc1 ZINC000245257233 569055626 /nfs/dbraw/zinc/05/56/26/569055626.db2.gz XIOXNIZVZXFDPJ-XQKIPLBBSA-N 1 2 417.535 2.983 50 30 HFEALO Cc1cccc(S(=O)(=O)[C@@H](C#N)c2nc3ccccc3nc2N2CC[NH+](C)CC2)c1 ZINC000002401911 569395573 /nfs/dbraw/zinc/39/55/73/569395573.db2.gz DFPHCQAJCQZJJV-FQEVSTJZSA-N 1 2 421.526 2.729 50 30 HFEALO Cc1nc2ccccn2c1C(=O)C1C(=O)C(=O)N(CC[NH+](C)C)[C@@H]1c1cccc(F)c1 ZINC000009044014 571215409 /nfs/dbraw/zinc/21/54/09/571215409.db2.gz KDIMIEUMWYFAPY-HXUWFJFHSA-N 1 2 422.460 2.922 50 30 HFEALO CC(C)c1nc(N2CC[NH+](CC(=O)N3CCC(C)CC3)CC2)c(C#N)c2c1CCC2 ZINC000006759839 132315098 /nfs/dbraw/zinc/31/50/98/132315098.db2.gz GCJZAAPBFSJSQP-UHFFFAOYSA-N 1 2 409.578 2.946 50 30 HFEALO CCCc1nc(N2CC[NH+](CC(=O)NC3CCCCC3)CC2)c(C#N)c2c1CCC2 ZINC000020647612 132470552 /nfs/dbraw/zinc/47/05/52/132470552.db2.gz ZYRVQQPZQYJTHL-UHFFFAOYSA-N 1 2 409.578 2.965 50 30 HFEALO C=CCOC[C@@H](O)C[N@@H+](CC=C)Cc1nc(=O)c2c3c(sc2[nH]1)C[C@H](C)CC3 ZINC000036208072 518982963 /nfs/dbraw/zinc/98/29/63/518982963.db2.gz GOHCMPWZCMMBKF-CABCVRRESA-N 1 2 403.548 2.661 50 30 HFEALO C=CCOC[C@@H](O)C[N@H+](CC=C)Cc1nc(=O)c2c3c(sc2[nH]1)C[C@H](C)CC3 ZINC000036208072 518982966 /nfs/dbraw/zinc/98/29/66/518982966.db2.gz GOHCMPWZCMMBKF-CABCVRRESA-N 1 2 403.548 2.661 50 30 HFEALO C[C@H](C#N)Sc1ccc(S(=O)(=O)N2CC[NH+](Cc3ccccc3)CC2)cn1 ZINC000032739684 525924646 /nfs/dbraw/zinc/92/46/46/525924646.db2.gz LVYLXUMLKHSPHO-MRXNPFEDSA-N 1 2 402.545 2.592 50 30 HFEALO Cc1nc(COc2ccccc2C(=O)N2CC[NH+](Cc3ccc(C#N)cc3)CC2)no1 ZINC000032879840 526909993 /nfs/dbraw/zinc/90/99/93/526909993.db2.gz MHYVTBXTUHOAGC-UHFFFAOYSA-N 1 2 417.469 2.787 50 30 HFEALO O=C(c1ccco1)C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@@H]1c1ccccc1F ZINC000019994589 558317576 /nfs/dbraw/zinc/31/75/76/558317576.db2.gz ITYWUGOJTWAQCJ-LJQANCHMSA-N 1 2 414.433 2.719 50 30 HFEALO C[NH+](C)c1ccc(N2/C(=N/C(=O)C3CCCCC3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1 ZINC000005245932 558553759 /nfs/dbraw/zinc/55/37/59/558553759.db2.gz DFSGCZVUNULZFM-HTSCIXTASA-N 1 2 421.588 2.934 50 30 HFEALO Cc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@H]2c2ccco2)cc1 ZINC000017138000 558823565 /nfs/dbraw/zinc/82/35/65/558823565.db2.gz RJBVTNUZBCTYST-FQEVSTJZSA-N 1 2 410.470 2.889 50 30 HFEALO NC(=NOCC(=O)Nc1ccc(F)c(Cl)c1)c1ccc(C[NH+]2CCOCC2)cc1 ZINC000062582052 559273791 /nfs/dbraw/zinc/27/37/91/559273791.db2.gz UETQHPKBBMHACV-UHFFFAOYSA-N 1 2 420.872 2.587 50 30 HFEALO C[NH+](C)c1ccc(N2/C(=N\C(=O)C3CCCCC3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1 ZINC000102570338 560816610 /nfs/dbraw/zinc/81/66/10/560816610.db2.gz DFSGCZVUNULZFM-XJUSPUEMSA-N 1 2 421.588 2.934 50 30 HFEALO Cc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@H]2c2ccco2)cc1 ZINC000102930751 560835388 /nfs/dbraw/zinc/83/53/88/560835388.db2.gz BYIVMVDEOXIBIQ-NHFXJNLRSA-N 1 2 410.470 2.732 50 30 HFEALO O=C(C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@H]1c1ccc(F)cc1)c1ccccc1 ZINC000104173124 560849034 /nfs/dbraw/zinc/84/90/34/560849034.db2.gz MTBPSDHNGXGHOO-MRJHHRETSA-N 1 2 424.472 2.970 50 30 HFEALO C=CC[N@H+](Cc1nc2sc3c(c2c(=O)[nH]1)CC[C@H](C)C3)C[C@@H](O)COC(C)C ZINC000169677085 569125178 /nfs/dbraw/zinc/12/51/78/569125178.db2.gz GSBGRLNGVOXOPH-LSDHHAIUSA-N 1 2 405.564 2.883 50 30 HFEALO C=CC[N@@H+](Cc1nc2sc3c(c2c(=O)[nH]1)CC[C@H](C)C3)C[C@@H](O)COC(C)C ZINC000169677085 569125179 /nfs/dbraw/zinc/12/51/79/569125179.db2.gz GSBGRLNGVOXOPH-LSDHHAIUSA-N 1 2 405.564 2.883 50 30 HFEALO