smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cn1c2nc(N3CC[NH+](C)CC3)n(Cc3cccc(Br)c3)c2c(=O)[nH]c1=O ZINC000000633263 555515758 /nfs/dbraw/zinc/51/57/58/555515758.db2.gz KVMNMAKOKQYNND-UHFFFAOYSA-N 1 1 433.310 0.986 50 0 ICAAMO C[C@@H]1[C@H](C)Nc2nc(NC(=O)c3ccc[n+](C)c3)[n-]c(=O)c2N1C(=O)c1ccc[n+](C)c1 ZINC000000719486 132229821 /nfs/dbraw/zinc/22/98/21/132229821.db2.gz DBUKPVKCXJMBPN-UONOGXRCSA-P 1 1 435.488 0.933 50 0 ICAAMO C[C@H]1Nc2nc(NC(=O)c3ccc[n+](C)c3)[n-]c(=O)c2N(C(=O)c2ccc[n+](C)c2)[C@@H]1C ZINC000000719487 132229854 /nfs/dbraw/zinc/22/98/54/132229854.db2.gz DBUKPVKCXJMBPN-ZIAGYGMSSA-P 1 1 435.488 0.933 50 0 ICAAMO C[C@@H]1Nc2nc(NC(=O)c3ccc[n+](C)c3)[n-]c(=O)c2N(C(=O)c2ccc[n+](C)c2)[C@H]1C ZINC000000719488 132229825 /nfs/dbraw/zinc/22/98/25/132229825.db2.gz DBUKPVKCXJMBPN-KBPBESRZSA-P 1 1 435.488 0.933 50 0 ICAAMO C[C@H]1Nc2nc(NC(=O)c3ccc[n+](C)c3)[n-]c(=O)c2N(C(=O)c2ccc[n+](C)c2)[C@H]1C ZINC000000719489 132229819 /nfs/dbraw/zinc/22/98/19/132229819.db2.gz DBUKPVKCXJMBPN-KGLIPLIRSA-P 1 1 435.488 0.933 50 0 ICAAMO Cc1nnc(SCCn2c(N3CC[NH+](C)CC3)nc3c2c(=O)n(C)c(=O)n3C)s1 ZINC000002204007 555757491 /nfs/dbraw/zinc/75/74/91/555757491.db2.gz DPNGBYWOUWYEBH-UHFFFAOYSA-N 1 1 436.567 0.138 50 0 ICAAMO Cn1c2nc(N3CC[NH+](C)CC3)n(C[C@H](O)COc3ccc(Cl)cc3)c2c(=O)[nH]c1=O ZINC000002578359 569185927 /nfs/dbraw/zinc/18/59/27/569185927.db2.gz LLADQGLHEJWCMU-AWEZNQCLSA-N 1 1 448.911 0.268 50 0 ICAAMO COc1cc(S(=O)(=O)N2CCC(C(N)=O)([NH+]3CCCCC3)CC2)ccc1-n1cnnn1 ZINC000002908079 569424595 /nfs/dbraw/zinc/42/45/95/569424595.db2.gz CDFMZCHHFSUGET-UHFFFAOYSA-N 1 1 449.537 0.165 50 0 ICAAMO C[NH+]1CCN(NC(=O)c2ccc(Br)c(S(=O)(=O)N3CCOCC3)c2)CC1 ZINC000003218316 562932975 /nfs/dbraw/zinc/93/29/75/562932975.db2.gz UJPDGMGSDBKSAR-UHFFFAOYSA-N 1 1 447.355 0.362 50 0 ICAAMO C[NH+]1CCN(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)c(Cl)cc2Cl)CC1 ZINC000003256944 562933399 /nfs/dbraw/zinc/93/33/99/562933399.db2.gz LPRDFCPJMJZUSP-UHFFFAOYSA-N 1 1 437.349 0.907 50 0 ICAAMO Cn1c2nc(N3CC[NH+](C)CC3)n(Cc3cccc(Br)c3)c2c(=O)n(C)c1=O ZINC000005313512 556044787 /nfs/dbraw/zinc/04/47/87/556044787.db2.gz DFWNBCUGSZNZPU-UHFFFAOYSA-N 1 1 447.337 0.996 50 0 ICAAMO CCc1ccc(OC[C@H](O)Cn2c(N3CC[NH+](C)CC3)nc3c2c(=O)[nH]c(=O)n3C)cc1 ZINC000005360467 556048287 /nfs/dbraw/zinc/04/82/87/556048287.db2.gz LAPLSNBKINGRDW-MRXNPFEDSA-N 1 1 442.520 0.177 50 0 ICAAMO CCc1ccc(OC[C@@H](O)Cn2c(N3CC[NH+](C)CC3)nc3c2c(=O)[nH]c(=O)n3C)cc1 ZINC000005360472 556048295 /nfs/dbraw/zinc/04/82/95/556048295.db2.gz LAPLSNBKINGRDW-INIZCTEOSA-N 1 1 442.520 0.177 50 0 ICAAMO Cn1c2nc(N3CC[NH+](C)CC3)n(Cc3ccc(Br)cc3)c2c(=O)n(C)c1=O ZINC000006974226 556112234 /nfs/dbraw/zinc/11/22/34/556112234.db2.gz FJBVZSVWWWDLST-UHFFFAOYSA-N 1 1 447.337 0.996 50 0 ICAAMO Cn1c2nc(N3CC[NH+](C)CC3)n(Cc3ccc(Br)cc3)c2c(=O)[nH]c1=O ZINC000008740938 556206670 /nfs/dbraw/zinc/20/66/70/556206670.db2.gz AAFJUJUDWWMTGE-UHFFFAOYSA-N 1 1 433.310 0.986 50 0 ICAAMO COc1ccc([C@H](CNS(=O)(=O)c2cn(C)c(=O)n(C)c2=O)[NH+]2CCCCC2)cc1 ZINC000008751007 569473426 /nfs/dbraw/zinc/47/34/26/569473426.db2.gz GSVZGLUAHBRQSY-KRWDZBQOSA-N 1 1 436.534 0.598 50 0 ICAAMO COc1ccc([C@@H](CNS(=O)(=O)c2cn(C)c(=O)n(C)c2=O)[NH+]2CCCCC2)cc1 ZINC000008751010 569473389 /nfs/dbraw/zinc/47/33/89/569473389.db2.gz GSVZGLUAHBRQSY-QGZVFWFLSA-N 1 1 436.534 0.598 50 0 ICAAMO CS(=O)(=O)N1CCN(C(=O)C[N@H+]2CCCN(c3ccc(C(F)(F)F)cn3)CC2)CC1 ZINC000008767978 569474939 /nfs/dbraw/zinc/47/49/39/569474939.db2.gz QYDHKAUCPQMGBK-UHFFFAOYSA-N 1 1 449.499 0.716 50 0 ICAAMO CS(=O)(=O)N1CCN(C(=O)C[N@@H+]2CCCN(c3ccc(C(F)(F)F)cn3)CC2)CC1 ZINC000008767978 569474938 /nfs/dbraw/zinc/47/49/38/569474938.db2.gz QYDHKAUCPQMGBK-UHFFFAOYSA-N 1 1 449.499 0.716 50 0 ICAAMO NC(=O)C[C@@H]1[NH2+][C@]2(C(=O)Nc3c2cccc3Cl)[C@@H]2C(=O)N(C[C@@H]3CCCO3)C(=O)[C@@H]21 ZINC000008972074 569492767 /nfs/dbraw/zinc/49/27/67/569492767.db2.gz SKXPXFPKMWAWBT-BRZOGNBASA-N 1 1 432.864 0.115 50 0 ICAAMO CCc1cccc(OC[C@H](O)Cn2c(N3CC[NH+](C)CC3)nc3c2c(=O)[nH]c(=O)n3C)c1 ZINC000008994238 569495498 /nfs/dbraw/zinc/49/54/98/569495498.db2.gz ZPGCBCOZNZVLML-MRXNPFEDSA-N 1 1 442.520 0.177 50 0 ICAAMO CCc1cccc(OC[C@@H](O)Cn2c(N3CC[NH+](C)CC3)nc3c2c(=O)[nH]c(=O)n3C)c1 ZINC000008994241 569495531 /nfs/dbraw/zinc/49/55/31/569495531.db2.gz ZPGCBCOZNZVLML-INIZCTEOSA-N 1 1 442.520 0.177 50 0 ICAAMO Cc1cc(C)nc(SCCn2c(N3CC[NH+](C)CC3)nc3c2c(=O)n(C)c(=O)n3C)n1 ZINC000009001539 569496020 /nfs/dbraw/zinc/49/60/20/569496020.db2.gz ZLOAWMVCXZBIPZ-UHFFFAOYSA-N 1 1 444.565 0.385 50 0 ICAAMO O=C(C[NH+]1CCCC1)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCOCC1 ZINC000009139671 132306673 /nfs/dbraw/zinc/30/66/73/132306673.db2.gz XLLVTUXCIGYCOV-UHFFFAOYSA-N 1 1 438.550 0.578 50 0 ICAAMO Cc1ccnc(SCCn2c(N3CC[NH+](C)CC3)nc3c2c(=O)n(C)c(=O)n3C)n1 ZINC000009156871 562967924 /nfs/dbraw/zinc/96/79/24/562967924.db2.gz YXAHAMYCBNCJDJ-UHFFFAOYSA-N 1 1 430.538 0.076 50 0 ICAAMO COc1ccc(Cl)c(Cn2c(N3CC[NH+](C)CC3)nc3c2c(=O)n(C)c(=O)n3C)c1 ZINC000009243644 556266990 /nfs/dbraw/zinc/26/69/90/556266990.db2.gz ZEZCJMUTWVFNHP-UHFFFAOYSA-N 1 1 432.912 0.896 50 0 ICAAMO CCOC(=O)[C@@H]1CCC[N@@H+](CC(=O)N(C)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)C1 ZINC000009507053 562972392 /nfs/dbraw/zinc/97/23/92/562972392.db2.gz GHHQFWWGQFCTTD-MRXNPFEDSA-N 1 1 443.504 0.405 50 0 ICAAMO CCOC(=O)[C@@H]1CCC[N@H+](CC(=O)N(C)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)C1 ZINC000009507053 562972390 /nfs/dbraw/zinc/97/23/90/562972390.db2.gz GHHQFWWGQFCTTD-MRXNPFEDSA-N 1 1 443.504 0.405 50 0 ICAAMO CCOC(=O)[C@H]1CCC[N@@H+](CC(=O)N(C)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)C1 ZINC000009507055 562972493 /nfs/dbraw/zinc/97/24/93/562972493.db2.gz GHHQFWWGQFCTTD-INIZCTEOSA-N 1 1 443.504 0.405 50 0 ICAAMO CCOC(=O)[C@H]1CCC[N@H+](CC(=O)N(C)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)C1 ZINC000009507055 562972492 /nfs/dbraw/zinc/97/24/92/562972492.db2.gz GHHQFWWGQFCTTD-INIZCTEOSA-N 1 1 443.504 0.405 50 0 ICAAMO Cc1ccnc(SCCCn2c(N3CC[NH+](C)CC3)nc3c2c(=O)[nH]c(=O)n3C)n1 ZINC000009518729 569544161 /nfs/dbraw/zinc/54/41/61/569544161.db2.gz XAJOEDGWERAVDY-UHFFFAOYSA-N 1 1 430.538 0.456 50 0 ICAAMO C[C@H](CSc1ncccn1)Cn1c(N2CC[NH+](C)CC2)nc2c1c(=O)[nH]c(=O)n2C ZINC000009518763 569544154 /nfs/dbraw/zinc/54/41/54/569544154.db2.gz QXXVJVIGXFPDIE-ZDUSSCGKSA-N 1 1 430.538 0.394 50 0 ICAAMO C[C@@H](CSc1ncccn1)Cn1c(N2CC[NH+](C)CC2)nc2c1c(=O)[nH]c(=O)n2C ZINC000009518764 569544129 /nfs/dbraw/zinc/54/41/29/569544129.db2.gz QXXVJVIGXFPDIE-CYBMUJFWSA-N 1 1 430.538 0.394 50 0 ICAAMO Cn1c2nc(N3CC[NH+](C)CC3)n(Cc3ccccc3Br)c2c(=O)n(C)c1=O ZINC000009782399 569567707 /nfs/dbraw/zinc/56/77/07/569567707.db2.gz MITHYJQSNUOAPI-UHFFFAOYSA-N 1 1 447.337 0.996 50 0 biogenic ICAAMO c1ccc(C[NH+]2CCN(c3nc(N4CCOCC4)nc(N4CCOCC4)n3)CC2)cc1 ZINC000011025832 132337153 /nfs/dbraw/zinc/33/71/53/132337153.db2.gz WCYGLTDGBMDBMD-UHFFFAOYSA-N 1 1 425.537 0.867 50 0 ICAAMO O=C(CCn1nnnc1CN1CCOCC1)N1CCC[N@H+](Cc2ccccc2F)CC1 ZINC000011933410 556376876 /nfs/dbraw/zinc/37/68/76/556376876.db2.gz PAQAXLOPOOMWSK-UHFFFAOYSA-N 1 1 431.516 0.769 50 0 ICAAMO O=C(CCn1nnnc1CN1CCOCC1)N1CCC[N@@H+](Cc2ccccc2F)CC1 ZINC000011933410 556376874 /nfs/dbraw/zinc/37/68/74/556376874.db2.gz PAQAXLOPOOMWSK-UHFFFAOYSA-N 1 1 431.516 0.769 50 0 ICAAMO O=C(C[C@H]1C(=O)NCC[N@H+]1C1Cc2ccccc2C1)N1CCN(C(=O)c2ccco2)CC1 ZINC000012300507 527151653 /nfs/dbraw/zinc/15/16/53/527151653.db2.gz FFZBPMQOTWEHQK-FQEVSTJZSA-N 1 1 436.512 0.922 50 0 ICAAMO O=C(C[C@H]1C(=O)NCC[N@@H+]1C1Cc2ccccc2C1)N1CCN(C(=O)c2ccco2)CC1 ZINC000012300507 527151643 /nfs/dbraw/zinc/15/16/43/527151643.db2.gz FFZBPMQOTWEHQK-FQEVSTJZSA-N 1 1 436.512 0.922 50 0 ICAAMO O=C(C[C@@H]1C(=O)NCC[N@H+]1C1Cc2ccccc2C1)N1CCN(C(=O)c2ccco2)CC1 ZINC000012300509 527100325 /nfs/dbraw/zinc/10/03/25/527100325.db2.gz FFZBPMQOTWEHQK-HXUWFJFHSA-N 1 1 436.512 0.922 50 0 ICAAMO O=C(C[C@@H]1C(=O)NCC[N@@H+]1C1Cc2ccccc2C1)N1CCN(C(=O)c2ccco2)CC1 ZINC000012300509 527100324 /nfs/dbraw/zinc/10/03/24/527100324.db2.gz FFZBPMQOTWEHQK-HXUWFJFHSA-N 1 1 436.512 0.922 50 0 ICAAMO COC(=O)C1CCN(C[C@@H](O)COc2cccc(C[NH2+]CCN3CCOC3=O)c2)CC1 ZINC000012385389 522917569 /nfs/dbraw/zinc/91/75/69/522917569.db2.gz BYSGBGPXBFOOFK-LJQANCHMSA-N 1 1 435.521 0.853 50 0 ICAAMO COC(=O)C1CCN(C[C@H](O)COc2cccc(C[NH2+]CCN3CCOC3=O)c2)CC1 ZINC000012385390 522917147 /nfs/dbraw/zinc/91/71/47/522917147.db2.gz BYSGBGPXBFOOFK-IBGZPJMESA-N 1 1 435.521 0.853 50 0 ICAAMO COc1ccc(CC[N@@H+](C)[C@@H]2CCCN(C(=O)c3cc(=O)n(C)c(=O)n3C)C2)cc1OC ZINC000012387041 523940519 /nfs/dbraw/zinc/94/05/19/523940519.db2.gz XGCPPQCXLQLTCK-QGZVFWFLSA-N 1 1 444.532 0.880 50 0 ICAAMO COc1ccc(CC[N@@H+](C)[C@H]2CCCN(C(=O)c3cc(=O)n(C)c(=O)n3C)C2)cc1OC ZINC000012387042 523941224 /nfs/dbraw/zinc/94/12/24/523941224.db2.gz XGCPPQCXLQLTCK-KRWDZBQOSA-N 1 1 444.532 0.880 50 0 ICAAMO COc1ccc(CN2CCNC(=O)[C@@H]2CC(=O)N(C)CCC[NH+]2CCOCC2)cc1C ZINC000012440697 524033606 /nfs/dbraw/zinc/03/36/06/524033606.db2.gz FTDQCYMNAWCHKC-FQEVSTJZSA-N 1 1 432.565 0.875 50 0 ICAAMO COc1ccc(CN2CCNC(=O)[C@H]2CC(=O)N(C)CCC[NH+]2CCOCC2)cc1C ZINC000012440699 524034944 /nfs/dbraw/zinc/03/49/44/524034944.db2.gz FTDQCYMNAWCHKC-HXUWFJFHSA-N 1 1 432.565 0.875 50 0 ICAAMO COC(=O)C1CCN(C[C@@H](O)COc2ccc(C[NH2+]CCN3CCOC3=O)cc2)CC1 ZINC000012459098 522916819 /nfs/dbraw/zinc/91/68/19/522916819.db2.gz VODSOOVXXQYFQF-LJQANCHMSA-N 1 1 435.521 0.853 50 0 ICAAMO COC(=O)C1CCN(C[C@H](O)COc2ccc(C[NH2+]CCN3CCOC3=O)cc2)CC1 ZINC000012459099 522914344 /nfs/dbraw/zinc/91/43/44/522914344.db2.gz VODSOOVXXQYFQF-IBGZPJMESA-N 1 1 435.521 0.853 50 0 ICAAMO O=C(N[C@@H]1CC[N@@H+](Cc2ccccc2)C1)c1cccc(S(=O)(=O)N2CCNC(=O)C2)c1 ZINC000012824585 526922423 /nfs/dbraw/zinc/92/24/23/526922423.db2.gz IWENVTDJVWVCCS-LJQANCHMSA-N 1 1 442.541 0.811 50 0 ICAAMO O=C(N[C@H]1CC[N@@H+](Cc2ccccc2)C1)c1cccc(S(=O)(=O)N2CCNC(=O)C2)c1 ZINC000012824587 527047492 /nfs/dbraw/zinc/04/74/92/527047492.db2.gz IWENVTDJVWVCCS-IBGZPJMESA-N 1 1 442.541 0.811 50 0 ICAAMO NC(=O)COc1ccccc1C(=O)OCC(=O)NCC1([NH+]2CCOCC2)CCCCC1 ZINC000012891149 526897176 /nfs/dbraw/zinc/89/71/76/526897176.db2.gz BBXNVMHRLLSIJJ-UHFFFAOYSA-N 1 1 433.505 0.859 50 0 ICAAMO CC1CCN(S(=O)(=O)c2ccc3ncn(CC(=O)N4CC[NH+](C)CC4)c(=O)c3c2)CC1 ZINC000013139436 562985197 /nfs/dbraw/zinc/98/51/97/562985197.db2.gz ATSWWDWOGYMNEG-UHFFFAOYSA-N 1 1 447.561 0.591 50 0 ICAAMO Cc1nn(-c2cc(N3CCOCC3)ncn2)c(C)c1CCC(=O)N1CC[NH+](CCO)CC1 ZINC000013366525 132346770 /nfs/dbraw/zinc/34/67/70/132346770.db2.gz PBLJGGYSJSQPNG-UHFFFAOYSA-N 1 1 443.552 0.185 50 0 ICAAMO CCOC(=O)N1CCC([NH2+][C@H]2CS(=O)(=O)C[C@@H]2S(=O)(=O)c2ccc(F)cc2)CC1 ZINC000013371551 569315077 /nfs/dbraw/zinc/31/50/77/569315077.db2.gz QTDMOWBHYDXGNQ-IRXDYDNUSA-N 1 1 448.538 0.976 50 0 ICAAMO Cc1cc(S(=O)(=O)N2CCOCC2)ccc1OCC(=O)NCCC[NH+]1CCOCC1 ZINC000013567098 525397873 /nfs/dbraw/zinc/39/78/73/525397873.db2.gz XCYJGFHUSQWAIF-UHFFFAOYSA-N 1 1 441.550 0.233 50 0 ICAAMO CC[C@H](C)N1C(=O)[C@@H]2[C@H](C1=O)[C@H](CC(N)=O)[NH2+][C@@]21c2cc(Br)ccc2NC1=O ZINC000013575857 556525819 /nfs/dbraw/zinc/52/58/19/556525819.db2.gz AKGKVHNQYDQQTE-AJULVRJYSA-N 1 1 449.305 0.843 50 0 ICAAMO NC(=O)C[C@@H]1[NH2+][C@@]2(C(=O)Nc3c2cccc3Cl)[C@H]2C(=O)N(C[C@@H]3CCCO3)C(=O)[C@@H]12 ZINC000013591850 556530038 /nfs/dbraw/zinc/53/00/38/556530038.db2.gz SKXPXFPKMWAWBT-WJKGRBNVSA-N 1 1 432.864 0.115 50 0 ICAAMO NC(=O)C[C@@H]1[NH2+][C@@]2(C(=O)Nc3ccc(Cl)cc32)[C@H]2C(=O)N(C[C@@H]3CCCO3)C(=O)[C@@H]12 ZINC000013592964 556530915 /nfs/dbraw/zinc/53/09/15/556530915.db2.gz PWEJMHXXYNGIBT-IQHVAJKOSA-N 1 1 432.864 0.115 50 0 ICAAMO NC(=O)C[C@@H]1[NH2+][C@@]2(C(=O)Nc3ccc(Cl)cc32)[C@H]2C(=O)N(C[C@H]3CCCO3)C(=O)[C@@H]12 ZINC000013592966 556530984 /nfs/dbraw/zinc/53/09/84/556530984.db2.gz PWEJMHXXYNGIBT-JICMKPTNSA-N 1 1 432.864 0.115 50 0 ICAAMO CC[C@@]1(c2ccc(NC(=O)C(=O)NCCC[NH+]3CCOCC3)cc2)CCC(=O)NC1=O ZINC000013721075 556289974 /nfs/dbraw/zinc/28/99/74/556289974.db2.gz USUNXAZPKHZINJ-QFIPXVFZSA-N 1 1 430.505 0.548 50 0 ICAAMO CC[C@]1(c2ccc(NC(=O)C(=O)NCCC[NH+]3CCOCC3)cc2)CCC(=O)NC1=O ZINC000013721078 556290084 /nfs/dbraw/zinc/29/00/84/556290084.db2.gz USUNXAZPKHZINJ-JOCHJYFZSA-N 1 1 430.505 0.548 50 0 ICAAMO CN(CC(=O)N1CCOCC1)C(=O)C[NH+]1CCC(C(=O)Nc2ccc3c(c2)OCO3)CC1 ZINC000014022873 556357057 /nfs/dbraw/zinc/35/70/57/556357057.db2.gz RJBCYYLLNDLLHJ-UHFFFAOYSA-N 1 1 446.504 0.383 50 0 ICAAMO CCOc1ccc(S(=O)(=O)N2CCN([C@@H](C)C(=O)N3CC[NH+](CC)CC3)CC2)cc1 ZINC000014067329 557296763 /nfs/dbraw/zinc/29/67/63/557296763.db2.gz LFXFCQLIJXWGBA-SFHVURJKSA-N 1 1 438.594 0.944 50 0 ICAAMO CCOc1ccc(S(=O)(=O)N2CCN([C@H](C)C(=O)N3CC[NH+](CC)CC3)CC2)cc1 ZINC000014067332 557296729 /nfs/dbraw/zinc/29/67/29/557296729.db2.gz LFXFCQLIJXWGBA-GOSISDBHSA-N 1 1 438.594 0.944 50 0 ICAAMO O=C(NCCN1CCNC1=O)[C@@H]1C[C@H](CN2CCOCC2)C[N@@H+](CCc2ccccc2)C1 ZINC000014753776 556444475 /nfs/dbraw/zinc/44/44/75/556444475.db2.gz CXNKNIIHIKQFGF-FGZHOGPDSA-N 1 1 443.592 0.641 50 0 ICAAMO CC(C)[C@@H](NS(C)(=O)=O)c1nnc2n1CC[N@H+](Cc1ccc(OCCO)cc1)CC2 ZINC000014881620 556453886 /nfs/dbraw/zinc/45/38/86/556453886.db2.gz QGLYNNBOXGLWCZ-LJQANCHMSA-N 1 1 437.566 0.954 50 0 ICAAMO CC(C)[C@H](NS(C)(=O)=O)c1nnc2n1CC[N@H+](Cc1ccc(OCCO)cc1)CC2 ZINC000014881621 556453905 /nfs/dbraw/zinc/45/39/05/556453905.db2.gz QGLYNNBOXGLWCZ-IBGZPJMESA-N 1 1 437.566 0.954 50 0 ICAAMO O=C(Cn1nnnc1CN1CCOCC1)N1CCC[N@H+](C2Cc3ccccc3C2)CC1 ZINC000014977254 556469209 /nfs/dbraw/zinc/46/92/09/556469209.db2.gz LFJSNENZNVFQTA-UHFFFAOYSA-N 1 1 425.537 0.207 50 0 ICAAMO COCC[NH+]1CCN(C(=O)C[C@H]2C(=O)NCCN2C/C=C/c2ccccc2OC)CC1 ZINC000015061638 556490109 /nfs/dbraw/zinc/49/01/09/556490109.db2.gz YVRKDKOCIQDVEL-CYXJOQHWSA-N 1 1 430.549 0.690 50 0 ICAAMO COCC[NH+]1CCN(C(=O)C[C@@H]2C(=O)NCCN2C/C=C/c2ccccc2OC)CC1 ZINC000015061639 556490122 /nfs/dbraw/zinc/49/01/22/556490122.db2.gz YVRKDKOCIQDVEL-ZEZYUPADSA-N 1 1 430.549 0.690 50 0 ICAAMO C[NH+]1CCN(C(=O)CN2c3cc(S(=O)(=O)N4CCCC4)ccc3SCC2=O)CC1 ZINC000015678546 568805121 /nfs/dbraw/zinc/80/51/21/568805121.db2.gz WTCFTOWPKMAXDX-UHFFFAOYSA-N 1 1 438.575 0.684 50 0 ICAAMO C[NH+]1CCN(c2ccc3nnc(CCC(=O)N4CCN(c5ccccn5)CC4)n3n2)CC1 ZINC000015678761 568805414 /nfs/dbraw/zinc/80/54/14/568805414.db2.gz VHWXHRJAQQJOGH-UHFFFAOYSA-N 1 1 435.536 0.553 50 0 ICAAMO CC1=C(C(=O)N2CC[NH+](C)CC2)C2(CCN(S(=O)(=O)c3cccs3)CC2)OC1=O ZINC000015731383 568814934 /nfs/dbraw/zinc/81/49/34/568814934.db2.gz WCPMTYBWODZMQJ-UHFFFAOYSA-N 1 1 439.559 0.919 50 0 biogenic ICAAMO O=C(Cn1cnc(S(=O)(=O)N2CCOCC2)c1)N1CC[NH+](Cc2ccccc2)CC1 ZINC000015767456 568821666 /nfs/dbraw/zinc/82/16/66/568821666.db2.gz DQQJWRTWNUPEMI-UHFFFAOYSA-N 1 1 433.534 0.248 50 0 ICAAMO COc1ccc(-c2cc3c(=O)n(CC(=O)NCCC[NH+]4CCOCC4)ncn3n2)cc1 ZINC000015772686 568822854 /nfs/dbraw/zinc/82/28/54/568822854.db2.gz RBFOGWKIYNUKOJ-UHFFFAOYSA-N 1 1 426.477 0.405 50 0 ICAAMO CCOc1ccc(S(=O)(=O)N(CCC(=O)N2CC[NH2+]CC2)CCN2CCCC2)cc1 ZINC000015862658 521190298 /nfs/dbraw/zinc/19/02/98/521190298.db2.gz XSTVDXYLVRSYPN-UHFFFAOYSA-N 1 1 438.594 0.994 50 0 ICAAMO CC[N@H+]1CCC[C@@H]1CN(CCC(=O)N1CCNCC1)S(=O)(=O)c1ccc(OC)cc1 ZINC000015862686 568849097 /nfs/dbraw/zinc/84/90/97/568849097.db2.gz XNHRFHKDWHTKHV-GOSISDBHSA-N 1 1 438.594 0.992 50 0 ICAAMO CC[N@@H+]1CCC[C@@H]1CN(CCC(=O)N1CCNCC1)S(=O)(=O)c1ccc(OC)cc1 ZINC000015862686 568849095 /nfs/dbraw/zinc/84/90/95/568849095.db2.gz XNHRFHKDWHTKHV-GOSISDBHSA-N 1 1 438.594 0.992 50 0 ICAAMO CC[N@H+]1CCC[C@H]1CN(CCC(=O)N1CCNCC1)S(=O)(=O)c1ccc(OC)cc1 ZINC000015862687 568849071 /nfs/dbraw/zinc/84/90/71/568849071.db2.gz XNHRFHKDWHTKHV-SFHVURJKSA-N 1 1 438.594 0.992 50 0 ICAAMO CC[N@@H+]1CCC[C@H]1CN(CCC(=O)N1CCNCC1)S(=O)(=O)c1ccc(OC)cc1 ZINC000015862687 568849070 /nfs/dbraw/zinc/84/90/70/568849070.db2.gz XNHRFHKDWHTKHV-SFHVURJKSA-N 1 1 438.594 0.992 50 0 ICAAMO CC(=O)Nc1ccc(S(=O)(=O)N(CCS(=O)(=O)N2CC[NH2+]CC2)C(C)C)cc1 ZINC000015868837 556559380 /nfs/dbraw/zinc/55/93/80/556559380.db2.gz DRIDVKTUMDWVLL-UHFFFAOYSA-N 1 1 432.568 0.279 50 0 ICAAMO COc1ccc(S(=O)(=O)N(CCC(C)C)CCS(=O)(=O)N2CC[NH2+]CC2)cc1 ZINC000015868858 556559575 /nfs/dbraw/zinc/55/95/75/556559575.db2.gz UJVQHRPVIMJXSF-UHFFFAOYSA-N 1 1 433.596 0.967 50 0 ICAAMO CCN(CCS(=O)(=O)N1CC[NH2+]CC1)S(=O)(=O)c1ccc(Br)cc1 ZINC000015868901 569460460 /nfs/dbraw/zinc/46/04/60/569460460.db2.gz UGLWQRGQIMJXSM-UHFFFAOYSA-N 1 1 440.385 0.695 50 0 ICAAMO CCCN(CCS(=O)(=O)N1CC[NH2+]CC1)S(=O)(=O)c1ccc(NC(C)=O)cc1 ZINC000015868963 521669630 /nfs/dbraw/zinc/66/96/30/521669630.db2.gz JKJCHKWKHOCRFH-UHFFFAOYSA-N 1 1 432.568 0.281 50 0 ICAAMO CC(=O)Nc1ccc(S(=O)(=O)N(CCS(=O)(=O)N2CC[NH2+]CC2)CC(C)C)cc1 ZINC000015868986 556559632 /nfs/dbraw/zinc/55/96/32/556559632.db2.gz UTAXKFZNHINVPH-UHFFFAOYSA-N 1 1 446.595 0.527 50 0 ICAAMO COc1ccc(OC)c(S(=O)(=O)N(CCS(=O)(=O)N2CC[NH2+]CC2)CC(C)C)c1 ZINC000015868989 556559660 /nfs/dbraw/zinc/55/96/60/556559660.db2.gz QPDFVTNTBFUIAB-UHFFFAOYSA-N 1 1 449.595 0.586 50 0 ICAAMO CCCCN(CCS(=O)(=O)N1CC[NH2+]CC1)S(=O)(=O)c1ccc(NC(C)=O)cc1 ZINC000015868993 556559757 /nfs/dbraw/zinc/55/97/57/556559757.db2.gz ALNUBUJBPHYUOU-UHFFFAOYSA-N 1 1 446.595 0.671 50 0 ICAAMO COc1ccccc1CN1C(=O)[C@@H]2[C@H](C1=O)[C@@H](CC(N)=O)[NH2+][C@@]21c2cccc(C)c2NC1=O ZINC000015957145 568859929 /nfs/dbraw/zinc/85/99/29/568859929.db2.gz WSYFWXFVZOQPKV-RSOWOLOUSA-N 1 1 448.479 0.800 50 0 biogenic ICAAMO COc1ccccc1CN1C(=O)[C@@H]2[C@H](C1=O)[C@H](CC(N)=O)[NH2+][C@@]21c2cccc(C)c2NC1=O ZINC000015957146 568859951 /nfs/dbraw/zinc/85/99/51/568859951.db2.gz WSYFWXFVZOQPKV-WDEBQMKVSA-N 1 1 448.479 0.800 50 0 biogenic ICAAMO C[C@@H](O)[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)[C@@H]2C(=O)N(Cc3ccc4c(c3)OCO4)C(=O)[C@H]12 ZINC000015957337 568860164 /nfs/dbraw/zinc/86/01/64/568860164.db2.gz MWRPTJIDKCQYQG-HOTVIMPFSA-N 1 1 435.436 0.717 50 0 biogenic ICAAMO C[C@H](O)[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)[C@@H]2C(=O)N(Cc3ccc4c(c3)OCO4)C(=O)[C@H]12 ZINC000015957338 568860095 /nfs/dbraw/zinc/86/00/95/568860095.db2.gz MWRPTJIDKCQYQG-BWCBDTGESA-N 1 1 435.436 0.717 50 0 biogenic ICAAMO NC(=O)C[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)[C@@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@@H]21 ZINC000015957352 568860102 /nfs/dbraw/zinc/86/01/02/568860102.db2.gz LQIIGBJEKXOORT-ASLVLFSISA-N 1 1 448.435 0.258 50 0 biogenic ICAAMO C[C@@H](O)[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)[C@@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@H]12 ZINC000015957558 568860060 /nfs/dbraw/zinc/86/00/60/568860060.db2.gz RMTOHXUNGJLXEC-HOTVIMPFSA-N 1 1 435.436 0.764 50 0 biogenic ICAAMO C[C@H](O)[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)[C@@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@H]12 ZINC000015957559 568860168 /nfs/dbraw/zinc/86/01/68/568860168.db2.gz RMTOHXUNGJLXEC-BWCBDTGESA-N 1 1 435.436 0.764 50 0 biogenic ICAAMO COc1ccccc1CN1C(=O)[C@@H]2[C@H](C1=O)[C@@H](CC(N)=O)[NH2+][C@@]21c2ccccc2NC1=O ZINC000015957796 568860146 /nfs/dbraw/zinc/86/01/46/568860146.db2.gz ZZJWFNNADHQXDH-ZMHGRXQUSA-N 1 1 434.452 0.491 50 0 biogenic ICAAMO COc1ccccc1CN1C(=O)[C@@H]2[C@H](C1=O)[C@H](CC(N)=O)[NH2+][C@@]21c2ccccc2NC1=O ZINC000015957797 568860129 /nfs/dbraw/zinc/86/01/29/568860129.db2.gz ZZJWFNNADHQXDH-HZNUMKHLSA-N 1 1 434.452 0.491 50 0 biogenic ICAAMO NC(=O)C[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)[C@@H]2C(=O)N(c3ccc4c(c3)OCO4)C(=O)[C@@H]21 ZINC000015957804 568860272 /nfs/dbraw/zinc/86/02/72/568860272.db2.gz ORJBKMZAFHXCPU-WBRFWCBQSA-N 1 1 434.408 0.216 50 0 biogenic ICAAMO NC(=O)C[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)[C@@H]2C(=O)N(Cc3ccc4c(c3)OCO4)C(=O)[C@@H]21 ZINC000015958349 568860346 /nfs/dbraw/zinc/86/03/46/568860346.db2.gz OYOWIUFJRJXQMQ-ASLVLFSISA-N 1 1 448.435 0.211 50 0 biogenic ICAAMO CC(=O)Oc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H](CC(N)=O)[NH2+][C@@]32c3ccccc3NC2=O)cc1 ZINC000015958451 568860340 /nfs/dbraw/zinc/86/03/40/568860340.db2.gz NWBCSTDYTQBICF-FAODYONGSA-N 1 1 448.435 0.412 50 0 biogenic ICAAMO COc1ccc(CN2C(=O)[C@@H]3[C@H](C2=O)[C@H](CC(N)=O)[NH2+][C@@]32c3ccccc3NC2=O)cc1 ZINC000015958790 568860267 /nfs/dbraw/zinc/86/02/67/568860267.db2.gz OOWITYBOKZAVIR-FAODYONGSA-N 1 1 434.452 0.491 50 0 biogenic ICAAMO COc1ccc(CN2C(=O)[C@@H]3[C@H](C2=O)[C@@H](CC(N)=O)[NH2+][C@@]32c3cccc(C)c3NC2=O)cc1 ZINC000015959431 568860263 /nfs/dbraw/zinc/86/02/63/568860263.db2.gz JVRBFWIIQRJPPY-BKJGLDIHSA-N 1 1 448.479 0.800 50 0 biogenic ICAAMO COc1ccc(CN2C(=O)[C@@H]3[C@H](C2=O)[C@H](CC(N)=O)[NH2+][C@@]32c3cccc(C)c3NC2=O)cc1 ZINC000015959432 568860312 /nfs/dbraw/zinc/86/03/12/568860312.db2.gz JVRBFWIIQRJPPY-DOGKRZLPSA-N 1 1 448.479 0.800 50 0 biogenic ICAAMO Cc1cccc2c1NC(=O)[C@@]21[NH2+][C@@H](CC(N)=O)[C@H]2C(=O)N(CCc3ccccc3)C(=O)[C@H]21 ZINC000015967844 568861323 /nfs/dbraw/zinc/86/13/23/568861323.db2.gz NUGIMNVLSBFQCM-NARGUJOISA-N 1 1 432.480 0.834 50 0 biogenic ICAAMO Cc1cccc2c1NC(=O)[C@]21[NH2+][C@@H](CC(N)=O)[C@H]2C(=O)N(CCc3ccccc3)C(=O)[C@H]21 ZINC000015967846 568861319 /nfs/dbraw/zinc/86/13/19/568861319.db2.gz NUGIMNVLSBFQCM-DOGKRZLPSA-N 1 1 432.480 0.834 50 0 biogenic ICAAMO Cc1cccc2c1NC(=O)[C@@]21[NH2+][C@H](CC(N)=O)[C@H]2C(=O)N(CCc3ccccc3)C(=O)[C@H]21 ZINC000015967848 568861233 /nfs/dbraw/zinc/86/12/33/568861233.db2.gz NUGIMNVLSBFQCM-SYSFZUQMSA-N 1 1 432.480 0.834 50 0 biogenic ICAAMO Cc1cccc2c1NC(=O)[C@]21[NH2+][C@H](CC(N)=O)[C@H]2C(=O)N(CCc3ccccc3)C(=O)[C@H]21 ZINC000015967850 568861307 /nfs/dbraw/zinc/86/13/07/568861307.db2.gz NUGIMNVLSBFQCM-BKJGLDIHSA-N 1 1 432.480 0.834 50 0 biogenic ICAAMO Cc1ccc2c(c1)[C@]1([NH2+][C@@H](CC(N)=O)[C@H]3C(=O)N(CCc4ccccc4)C(=O)[C@H]31)C(=O)N2 ZINC000015969441 568861548 /nfs/dbraw/zinc/86/15/48/568861548.db2.gz YBZPMIUHTQSGDD-QLBZUPSYSA-N 1 1 432.480 0.834 50 0 biogenic ICAAMO Cc1ccc2c(c1)[C@@]1([NH2+][C@@H](CC(N)=O)[C@H]3C(=O)N(CCc4ccccc4)C(=O)[C@H]31)C(=O)N2 ZINC000015969443 568861536 /nfs/dbraw/zinc/86/15/36/568861536.db2.gz YBZPMIUHTQSGDD-GHCZAOPSSA-N 1 1 432.480 0.834 50 0 biogenic ICAAMO Cc1ccc2c(c1)[C@]1([NH2+][C@H](CC(N)=O)[C@H]3C(=O)N(CCc4ccccc4)C(=O)[C@H]31)C(=O)N2 ZINC000015969444 568861490 /nfs/dbraw/zinc/86/14/90/568861490.db2.gz YBZPMIUHTQSGDD-ZHNFZGJGSA-N 1 1 432.480 0.834 50 0 biogenic ICAAMO Cc1ccc2c(c1)[C@@]1([NH2+][C@H](CC(N)=O)[C@H]3C(=O)N(CCc4ccccc4)C(=O)[C@H]31)C(=O)N2 ZINC000015969446 568861484 /nfs/dbraw/zinc/86/14/84/568861484.db2.gz YBZPMIUHTQSGDD-HMSHQKHKSA-N 1 1 432.480 0.834 50 0 biogenic ICAAMO NC(=O)C[C@@H]1[NH2+][C@]2(C(=O)Nc3ccc(F)cc32)[C@@H]2C(=O)N(Cc3ccc(F)cc3)C(=O)[C@@H]21 ZINC000016010269 556573854 /nfs/dbraw/zinc/57/38/54/556573854.db2.gz LIJCIZYQTAWMNZ-PBWVOLNLSA-N 1 1 440.406 0.761 50 0 ICAAMO NC(=O)C[C@H]1[NH2+][C@]2(C(=O)Nc3ccc(F)cc32)[C@@H]2C(=O)N(Cc3ccc(F)cc3)C(=O)[C@H]12 ZINC000016010270 526910213 /nfs/dbraw/zinc/91/02/13/526910213.db2.gz LIJCIZYQTAWMNZ-XNGFIGEISA-N 1 1 440.406 0.761 50 0 ICAAMO NC(=O)C[C@@H]1[NH2+][C@@]2(C(=O)Nc3ccc(F)cc32)[C@@H]2C(=O)N(Cc3ccc(F)cc3)C(=O)[C@@H]21 ZINC000016010271 556573862 /nfs/dbraw/zinc/57/38/62/556573862.db2.gz LIJCIZYQTAWMNZ-KANGHSEISA-N 1 1 440.406 0.761 50 0 ICAAMO NC(=O)C[C@H]1[NH2+][C@@]2(C(=O)Nc3ccc(F)cc32)[C@@H]2C(=O)N(Cc3ccc(F)cc3)C(=O)[C@H]12 ZINC000016010272 556573844 /nfs/dbraw/zinc/57/38/44/556573844.db2.gz LIJCIZYQTAWMNZ-YDGKCNFYSA-N 1 1 440.406 0.761 50 0 ICAAMO NC(=O)C[C@@H]1[NH2+][C@]2(C(=O)Nc3ccc(F)cc32)[C@@H]2C(=O)N(CCc3ccccc3)C(=O)[C@@H]21 ZINC000016021003 556574979 /nfs/dbraw/zinc/57/49/79/556574979.db2.gz IVMQJJIHDGUVPT-FAODYONGSA-N 1 1 436.443 0.664 50 0 ICAAMO NC(=O)C[C@H]1[NH2+][C@]2(C(=O)Nc3ccc(F)cc32)[C@@H]2C(=O)N(CCc3ccccc3)C(=O)[C@H]12 ZINC000016021005 556574942 /nfs/dbraw/zinc/57/49/42/556574942.db2.gz IVMQJJIHDGUVPT-NZQNYPKQSA-N 1 1 436.443 0.664 50 0 ICAAMO NC(=O)C[C@@H]1[NH2+][C@@]2(C(=O)Nc3ccc(F)cc32)[C@@H]2C(=O)N(CCc3ccccc3)C(=O)[C@@H]21 ZINC000016021007 556574996 /nfs/dbraw/zinc/57/49/96/556574996.db2.gz IVMQJJIHDGUVPT-QYUDBREXSA-N 1 1 436.443 0.664 50 0 ICAAMO NC(=O)C[C@H]1[NH2+][C@@]2(C(=O)Nc3ccc(F)cc32)[C@@H]2C(=O)N(CCc3ccccc3)C(=O)[C@H]12 ZINC000016021008 556574969 /nfs/dbraw/zinc/57/49/69/556574969.db2.gz IVMQJJIHDGUVPT-YQYRJILISA-N 1 1 436.443 0.664 50 0 ICAAMO CCCCN1C(=O)[C@@H]2[C@H](C1=O)[C@@H](CC(N)=O)[NH2+][C@@]21c2cc(Br)ccc2NC1=O ZINC000016022176 556575631 /nfs/dbraw/zinc/57/56/31/556575631.db2.gz VXLVXFJCMVYMAA-IBWPGLOJSA-N 1 1 449.305 0.845 50 0 ICAAMO CCCCN1C(=O)[C@@H]2[C@H](C1=O)[C@H](CC(N)=O)[NH2+][C@@]21c2cc(Br)ccc2NC1=O ZINC000016022177 556575591 /nfs/dbraw/zinc/57/55/91/556575591.db2.gz VXLVXFJCMVYMAA-WGDDSDEBSA-N 1 1 449.305 0.845 50 0 ICAAMO COCCN1C(=O)[C@@H]2[C@H](C1=O)[C@H]([C@@H](C)O)[NH2+][C@]21C(=O)Nc2ccc(Br)cc21 ZINC000016024687 556575967 /nfs/dbraw/zinc/57/59/67/556575967.db2.gz SYBQALHEBYPZNF-MAUHSQPMSA-N 1 1 438.278 0.197 50 0 ICAAMO CC[C@H](C)N1C(=O)[C@@H]2[C@H](C1=O)[C@@H](CC(N)=O)[NH2+][C@@]21c2cc(Br)ccc2NC1=O ZINC000016025100 556576553 /nfs/dbraw/zinc/57/65/53/556576553.db2.gz AKGKVHNQYDQQTE-UBXMYJPPSA-N 1 1 449.305 0.843 50 0 ICAAMO Cc1cccc2c1NC(=O)[C@@]21[NH2+][C@@H](CC(N)=O)[C@H]2C(=O)N(Cc3ccc(F)cc3)C(=O)[C@H]21 ZINC000016033989 556577106 /nfs/dbraw/zinc/57/71/06/556577106.db2.gz QQCSVLDZCAEYMY-XQNUDUSMSA-N 1 1 436.443 0.930 50 0 ICAAMO Cc1cccc2c1NC(=O)[C@]21[NH2+][C@@H](CC(N)=O)[C@H]2C(=O)N(Cc3ccc(F)cc3)C(=O)[C@H]21 ZINC000016033990 556577055 /nfs/dbraw/zinc/57/70/55/556577055.db2.gz QQCSVLDZCAEYMY-XITLKHQFSA-N 1 1 436.443 0.930 50 0 ICAAMO Cc1cccc2c1NC(=O)[C@@]21[NH2+][C@H](CC(N)=O)[C@H]2C(=O)N(Cc3ccc(F)cc3)C(=O)[C@H]21 ZINC000016033991 556577042 /nfs/dbraw/zinc/57/70/42/556577042.db2.gz QQCSVLDZCAEYMY-SAQZZPNQSA-N 1 1 436.443 0.930 50 0 ICAAMO Cc1cccc2c1NC(=O)[C@]21[NH2+][C@H](CC(N)=O)[C@H]2C(=O)N(Cc3ccc(F)cc3)C(=O)[C@H]21 ZINC000016033992 556576996 /nfs/dbraw/zinc/57/69/96/556576996.db2.gz QQCSVLDZCAEYMY-VGHKVXAASA-N 1 1 436.443 0.930 50 0 ICAAMO CC(C)(C)N1C(=O)[C@@H]2[C@H](C1=O)[C@@H](CC(N)=O)[NH2+][C@@]21c2cc(Br)ccc2NC1=O ZINC000016034089 556577424 /nfs/dbraw/zinc/57/74/24/556577424.db2.gz CVXVPBYFEXYYOY-IPJQRFBASA-N 1 1 449.305 0.843 50 0 ICAAMO CC(C)(C)N1C(=O)[C@@H]2[C@H](C1=O)[C@H](CC(N)=O)[NH2+][C@@]21c2cc(Br)ccc2NC1=O ZINC000016034090 518706552 /nfs/dbraw/zinc/70/65/52/518706552.db2.gz CVXVPBYFEXYYOY-PRKYJLDLSA-N 1 1 449.305 0.843 50 0 ICAAMO O=S(=O)(c1ccc(NC(=S)NCCC[NH+]2CCOCC2)cc1)N1CCOCC1 ZINC000016215678 556591567 /nfs/dbraw/zinc/59/15/67/556591567.db2.gz CKESQSVPLCMGMD-UHFFFAOYSA-N 1 1 428.580 0.716 50 0 ICAAMO O=C(NCCC[NH+]1CCOCC1)C(=O)NC[C@@H](c1ccco1)S(=O)(=O)c1ccccc1 ZINC000017190972 569175876 /nfs/dbraw/zinc/17/58/76/569175876.db2.gz YCGBOJCIUBNSKS-IBGZPJMESA-N 1 1 449.529 0.749 50 0 ICAAMO O=C(NCCC[NH+]1CCOCC1)C(=O)NC[C@H](c1ccco1)S(=O)(=O)c1ccccc1 ZINC000017190978 569175880 /nfs/dbraw/zinc/17/58/80/569175880.db2.gz YCGBOJCIUBNSKS-LJQANCHMSA-N 1 1 449.529 0.749 50 0 ICAAMO Cc1cn2c(nc3c2c(=O)n(Cc2ccc(F)cc2)c(=O)n3C)n1CC[NH+]1CCOCC1 ZINC000019201010 569316627 /nfs/dbraw/zinc/31/66/27/569316627.db2.gz LVVHNFUMBYNUIS-UHFFFAOYSA-N 1 1 440.479 0.977 50 0 ICAAMO Cn1c2nc(N3CC[NH+](CCO)CC3)n(Cc3cccc4ccccc43)c2c(=O)[nH]c1=O ZINC000019289307 569181105 /nfs/dbraw/zinc/18/11/05/569181105.db2.gz KGQNMMIZZFRCAG-UHFFFAOYSA-N 1 1 434.500 0.739 50 0 ICAAMO Cn1c2nc(N3CC[NH+](CCO)CC3)n(Cc3cccc4ccccc43)c2c(=O)n(C)c1=O ZINC000019289326 569180982 /nfs/dbraw/zinc/18/09/82/569180982.db2.gz BHQJOAYRTXYKJX-UHFFFAOYSA-N 1 1 448.527 0.750 50 0 ICAAMO Cn1c2nc(N3CC[NH+](CCO)CC3)n(Cc3ccccc3Cl)c2c(=O)n(C)c1=O ZINC000019289327 556729419 /nfs/dbraw/zinc/72/94/19/556729419.db2.gz UIIIXYTVEJGURP-UHFFFAOYSA-N 1 1 432.912 0.250 50 0 ICAAMO COc1cccc(CN2CCNC(=O)[C@@H]2CC(=O)N(C)CCC[NH+]2CCOCC2)c1OC ZINC000019299737 556734980 /nfs/dbraw/zinc/73/49/80/556734980.db2.gz DXMRVPPMGQHHCN-IBGZPJMESA-N 1 1 448.564 0.575 50 0 ICAAMO COc1cccc(CN2CCNC(=O)[C@H]2CC(=O)N(C)CCC[NH+]2CCOCC2)c1OC ZINC000019299738 556735179 /nfs/dbraw/zinc/73/51/79/556735179.db2.gz DXMRVPPMGQHHCN-LJQANCHMSA-N 1 1 448.564 0.575 50 0 ICAAMO CCN1CC[NH+](CCCNC(=O)C2CCN(S(=O)(=O)N3CCCCC3)CC2)CC1 ZINC000019359805 569319024 /nfs/dbraw/zinc/31/90/24/569319024.db2.gz QYCLLTKWCDMVRR-UHFFFAOYSA-N 1 1 429.631 0.573 50 0 ICAAMO COc1cc(CN2CCN(CC(=O)N(C)C)CC2)ccc1OC[C@@H](O)C[N@@H+](C)C(C)C ZINC000019536682 556794063 /nfs/dbraw/zinc/79/40/63/556794063.db2.gz OUBVKLXNCILRNR-FQEVSTJZSA-N 1 1 436.597 0.981 50 0 ICAAMO COc1cc(CN2CCN(CC(=O)N(C)C)CC2)ccc1OC[C@H](O)C[N@@H+](C)C(C)C ZINC000019536684 556794115 /nfs/dbraw/zinc/79/41/15/556794115.db2.gz OUBVKLXNCILRNR-HXUWFJFHSA-N 1 1 436.597 0.981 50 0 ICAAMO O=C(NCc1ccccc1-n1cncn1)[C@@H]1CCC(=O)N(CCC[NH+]2CCOCC2)C1 ZINC000019744699 556891205 /nfs/dbraw/zinc/89/12/05/556891205.db2.gz IIDCKMMDIZNSEL-LJQANCHMSA-N 1 1 426.521 0.844 50 0 ICAAMO O=C(NCc1ccccc1-n1cncn1)[C@H]1CCC(=O)N(CCC[NH+]2CCOCC2)C1 ZINC000019744702 556891231 /nfs/dbraw/zinc/89/12/31/556891231.db2.gz IIDCKMMDIZNSEL-IBGZPJMESA-N 1 1 426.521 0.844 50 0 ICAAMO CCOC(=O)c1ccc(N2C(=O)C[C@H]([NH2+]Cc3ccc(S(N)(=O)=O)cc3)C2=O)cc1 ZINC000019782476 556913714 /nfs/dbraw/zinc/91/37/14/556913714.db2.gz QCNUSYGMVANURL-KRWDZBQOSA-N 1 1 431.470 0.932 50 0 ICAAMO OCCN1CCN(Cn2c3ccccc3n(CN3CC[NH+](CCO)CC3)c2=S)CC1 ZINC000019790511 556914956 /nfs/dbraw/zinc/91/49/56/556914956.db2.gz WANOJOOLSJJRJF-UHFFFAOYSA-N 1 1 434.610 0.307 50 0 ICAAMO CCOC(=O)N1CCC([NH2+][C@H]2CS(=O)(=O)C[C@@H]2S(=O)(=O)c2ccccc2)CC1 ZINC000019796933 569329533 /nfs/dbraw/zinc/32/95/33/569329533.db2.gz SSSZUIOLPHPYHK-IRXDYDNUSA-N 1 1 430.548 0.836 50 0 ICAAMO C[NH+]1CCN(CC(=O)N2CCNC(=O)[C@@H]2CC(=O)Nc2cccc(C(F)(F)F)c2)CC1 ZINC000019818648 556921759 /nfs/dbraw/zinc/92/17/59/556921759.db2.gz QSRBJBZERNMCMB-INIZCTEOSA-N 1 1 441.454 0.608 50 0 ICAAMO C[NH+]1CCN(CC(=O)N2CCNC(=O)[C@H]2CC(=O)Nc2cccc(C(F)(F)F)c2)CC1 ZINC000019818649 556921695 /nfs/dbraw/zinc/92/16/95/556921695.db2.gz QSRBJBZERNMCMB-MRXNPFEDSA-N 1 1 441.454 0.608 50 0 ICAAMO O=C(COCC(=O)N1CCN(c2cccc(Cl)c2)CC1)NCCC[NH+]1CCOCC1 ZINC000019831783 556927020 /nfs/dbraw/zinc/92/70/20/556927020.db2.gz JLICAIQGVVSOLC-UHFFFAOYSA-N 1 1 438.956 0.844 50 0 ICAAMO Cn1c2nc(N3CC[NH+](CCO)CC3)n(CCCc3ccccc3)c2c(=O)n(C)c1=O ZINC000019833813 556927750 /nfs/dbraw/zinc/92/77/50/556927750.db2.gz ZMXGKTSBDLVEGI-UHFFFAOYSA-N 1 1 426.521 0.181 50 0 ICAAMO O=C(NCCc1nnc2n1CC[N@H+](Cc1ccc3c(c1)OCCO3)CC2)[C@@H]1CCCO1 ZINC000019835667 556927997 /nfs/dbraw/zinc/92/79/97/556927997.db2.gz NLWCPUYWYINNOX-SFHVURJKSA-N 1 1 427.505 0.945 50 0 ICAAMO O=C(NCCc1nnc2n1CC[N@H+](Cc1ccc3c(c1)OCCO3)CC2)[C@H]1CCCO1 ZINC000019835669 556928052 /nfs/dbraw/zinc/92/80/52/556928052.db2.gz NLWCPUYWYINNOX-GOSISDBHSA-N 1 1 427.505 0.945 50 0 ICAAMO Cc1ccc(Cn2c(NCCC[NH+]3CCOCC3)nc3c2c(=O)n(C)c(=O)n3C)cc1 ZINC000019944091 556953965 /nfs/dbraw/zinc/95/39/65/556953965.db2.gz LFCUWLJLMMWSHV-UHFFFAOYSA-N 1 1 426.521 0.925 50 0 ICAAMO Cc1cccc(Cn2c(NCCC[NH+]3CCOCC3)nc3c2c(=O)n(C)c(=O)n3C)c1 ZINC000019944094 556954297 /nfs/dbraw/zinc/95/42/97/556954297.db2.gz UVYLZAQSCMTDHO-UHFFFAOYSA-N 1 1 426.521 0.925 50 0 ICAAMO Cn1c2nc(NCCC[NH+]3CCOCC3)n(Cc3ccc(F)cc3)c2c(=O)n(C)c1=O ZINC000019944099 556954293 /nfs/dbraw/zinc/95/42/93/556954293.db2.gz XQKMFNQLLVNFCT-UHFFFAOYSA-N 1 1 430.484 0.755 50 0 ICAAMO Cn1c2nc(CN3CC[NH+](CCO)CC3)n(Cc3ccc(Cl)cc3)c2c(=O)n(C)c1=O ZINC000020026471 556967377 /nfs/dbraw/zinc/96/73/77/556967377.db2.gz BJKLTAYTSAUDSW-UHFFFAOYSA-N 1 1 446.939 0.245 50 0 ICAAMO Cn1c2nc(CN3CC[NH+](CCO)CC3)n(CCCc3ccccc3)c2c(=O)n(C)c1=O ZINC000020026473 556967238 /nfs/dbraw/zinc/96/72/38/556967238.db2.gz AIKJMBNKFCUKMJ-UHFFFAOYSA-N 1 1 440.548 0.176 50 0 ICAAMO C[NH+]1CCN(C(=O)CN(c2ccc(I)cc2)S(C)(=O)=O)CC1 ZINC000020030480 569332464 /nfs/dbraw/zinc/33/24/64/569332464.db2.gz ZVWLRUAGIBDSSE-UHFFFAOYSA-N 1 1 437.303 0.831 50 0 ICAAMO Cn1c2nc(NCCC[NH+]3CCOCC3)n(C[C@@H](O)c3ccccc3)c2c(=O)[nH]c1=O ZINC000020059809 556975711 /nfs/dbraw/zinc/97/57/11/556975711.db2.gz UVPINYGRKCAMOF-MRXNPFEDSA-N 1 1 428.493 0.291 50 0 ICAAMO Cn1c2nc(NCCC[NH+]3CCOCC3)n(C[C@H](O)c3ccccc3)c2c(=O)[nH]c1=O ZINC000020059812 556975818 /nfs/dbraw/zinc/97/58/18/556975818.db2.gz UVPINYGRKCAMOF-INIZCTEOSA-N 1 1 428.493 0.291 50 0 ICAAMO Cc1cn2c(nc3c2c(=O)n(Cc2ccccc2F)c(=O)n3C)n1CC[NH+]1CCOCC1 ZINC000020061987 556976312 /nfs/dbraw/zinc/97/63/12/556976312.db2.gz UYXYATYLWZFZIL-UHFFFAOYSA-N 1 1 440.479 0.977 50 0 ICAAMO O=C(NCCC[NH+]1CCOCC1)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl ZINC000020062023 556976586 /nfs/dbraw/zinc/97/65/86/556976586.db2.gz SBQVAYRIUPAOQE-UHFFFAOYSA-N 1 1 431.942 0.813 50 0 ICAAMO Cc1sc2ncn(CC(=O)NCCCC(=O)NCCC[NH+]3CCOCC3)c(=O)c2c1C ZINC000020103890 569334070 /nfs/dbraw/zinc/33/40/70/569334070.db2.gz WMDGWBRLVDYEGN-UHFFFAOYSA-N 1 1 449.577 0.810 50 0 ICAAMO CCN1CC[NH+](CCCNC(=O)CCNC(=O)Cn2ccc3ccccc3c2=O)CC1 ZINC000020130768 569335343 /nfs/dbraw/zinc/33/53/43/569335343.db2.gz CHTPPRYLXQXCBC-UHFFFAOYSA-N 1 1 427.549 0.652 50 0 ICAAMO COCCN1CCN(Cc2cc(OC)ccc2OC[C@@H](O)C[NH+]2CCC(O)CC2)CC1 ZINC000020207199 556998386 /nfs/dbraw/zinc/99/83/86/556998386.db2.gz KPGBCPSMINOYEU-NRFANRHFSA-N 1 1 437.581 0.656 50 0 ICAAMO COCCN1CCN(Cc2cc(OC)ccc2OC[C@H](O)C[NH+]2CCC(O)CC2)CC1 ZINC000020207203 556998205 /nfs/dbraw/zinc/99/82/05/556998205.db2.gz KPGBCPSMINOYEU-OAQYLSRUSA-N 1 1 437.581 0.656 50 0 ICAAMO COc1cc(CN2CCNC(=O)[C@@H]2CC(=O)NCCC[NH+]2CCOCC2)cc(OC)c1 ZINC000020210718 563023954 /nfs/dbraw/zinc/02/39/54/563023954.db2.gz QEGJHCZLYZXZAC-FQEVSTJZSA-N 1 1 434.537 0.233 50 0 ICAAMO COc1cc(CN2CCNC(=O)[C@H]2CC(=O)NCCC[NH+]2CCOCC2)cc(OC)c1 ZINC000020210724 563024042 /nfs/dbraw/zinc/02/40/42/563024042.db2.gz QEGJHCZLYZXZAC-HXUWFJFHSA-N 1 1 434.537 0.233 50 0 ICAAMO CN(CC(=O)NCCC[NH+]1CCOCC1)S(=O)(=O)c1ccc(Br)cc1 ZINC000020219898 556999898 /nfs/dbraw/zinc/99/98/98/556999898.db2.gz LYKSVHMHWIHMFI-UHFFFAOYSA-N 1 1 434.356 0.908 50 0 ICAAMO Cn1c2nc(CN3CC[NH+](CCO)CC3)n(Cc3cccc(Cl)c3)c2c(=O)n(C)c1=O ZINC000020235296 569357269 /nfs/dbraw/zinc/35/72/69/569357269.db2.gz AWJHIGADIBWHBO-UHFFFAOYSA-N 1 1 446.939 0.245 50 0 ICAAMO Cn1c2nc(NCCC[NH+]3CCOCC3)n(Cc3ccccc3F)c2c(=O)n(C)c1=O ZINC000020267622 557004722 /nfs/dbraw/zinc/00/47/22/557004722.db2.gz PYUSTNWRECATJT-UHFFFAOYSA-N 1 1 430.484 0.755 50 0 ICAAMO CC[NH+]1CCN([C@H](c2cccs2)[C@@H](C)NC(=O)C(=O)NCCN2CCOCC2)CC1 ZINC000020287936 569359383 /nfs/dbraw/zinc/35/93/83/569359383.db2.gz CMMIOFTXOXKQPR-MJGOQNOKSA-N 1 1 437.610 0.380 50 0 ICAAMO CC[NH+]1CCN([C@@H](c2cccs2)[C@@H](C)NC(=O)C(=O)NCCN2CCOCC2)CC1 ZINC000020287938 521692511 /nfs/dbraw/zinc/69/25/11/521692511.db2.gz CMMIOFTXOXKQPR-IEBWSBKVSA-N 1 1 437.610 0.380 50 0 ICAAMO CC[NH+]1CCN([C@H](c2cccs2)[C@H](C)NC(=O)C(=O)NCCN2CCOCC2)CC1 ZINC000020287940 521695374 /nfs/dbraw/zinc/69/53/74/521695374.db2.gz CMMIOFTXOXKQPR-HKUYNNGSSA-N 1 1 437.610 0.380 50 0 ICAAMO CC[NH+]1CCN([C@@H](c2cccs2)[C@H](C)NC(=O)C(=O)NCCN2CCOCC2)CC1 ZINC000020287942 569359272 /nfs/dbraw/zinc/35/92/72/569359272.db2.gz CMMIOFTXOXKQPR-PKOBYXMFSA-N 1 1 437.610 0.380 50 0 ICAAMO COc1ccc(-c2cn3c(nc4c3c(=O)n(C)c(=O)n4C)n2CC[NH+]2CCOCC2)cc1 ZINC000020312383 557007348 /nfs/dbraw/zinc/00/73/48/557007348.db2.gz OLZPFAHUBYQCMA-UHFFFAOYSA-N 1 1 438.488 0.694 50 0 ICAAMO COc1cccc(-c2cn3c(nc4c3c(=O)n(C)c(=O)n4C)n2CC[NH+]2CCOCC2)c1 ZINC000020312388 557007373 /nfs/dbraw/zinc/00/73/73/557007373.db2.gz HAWBDHWJXPPOLM-UHFFFAOYSA-N 1 1 438.488 0.694 50 0 ICAAMO CC[NH+]1CCN(C(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc4c(c3)oc(=O)n4C)C2)CC1 ZINC000020327185 569360513 /nfs/dbraw/zinc/36/05/13/569360513.db2.gz OBCUXWALVHGCEW-OAHLLOKOSA-N 1 1 436.534 0.696 50 0 ICAAMO CC[NH+]1CCN(C(=O)[C@H]2CCCN(S(=O)(=O)c3ccc4c(c3)oc(=O)n4C)C2)CC1 ZINC000020327192 569360496 /nfs/dbraw/zinc/36/04/96/569360496.db2.gz OBCUXWALVHGCEW-HNNXBMFYSA-N 1 1 436.534 0.696 50 0 ICAAMO COc1c2c(cc3c1[C@H](CNC(C)=C1C(=O)N(C)C(=O)N(C)C1=O)[N@@H+](C)CC3)OCO2 ZINC000020412148 569364217 /nfs/dbraw/zinc/36/42/17/569364217.db2.gz AOCZRBCONDSLDA-ZDUSSCGKSA-N 1 1 430.461 0.867 50 0 biogenic ICAAMO COc1c2c(cc3c1[C@H](CNC(C)=C1C(=O)N(C)C(=O)N(C)C1=O)[N@H+](C)CC3)OCO2 ZINC000020412148 569364216 /nfs/dbraw/zinc/36/42/16/569364216.db2.gz AOCZRBCONDSLDA-ZDUSSCGKSA-N 1 1 430.461 0.867 50 0 biogenic ICAAMO COc1c2c(cc3c1[C@@H](CNC(C)=C1C(=O)N(C)C(=O)N(C)C1=O)[N@@H+](C)CC3)OCO2 ZINC000020412152 569364149 /nfs/dbraw/zinc/36/41/49/569364149.db2.gz AOCZRBCONDSLDA-CYBMUJFWSA-N 1 1 430.461 0.867 50 0 biogenic ICAAMO COc1c2c(cc3c1[C@@H](CNC(C)=C1C(=O)N(C)C(=O)N(C)C1=O)[N@H+](C)CC3)OCO2 ZINC000020412152 569364148 /nfs/dbraw/zinc/36/41/48/569364148.db2.gz AOCZRBCONDSLDA-CYBMUJFWSA-N 1 1 430.461 0.867 50 0 biogenic ICAAMO CCN1CC[NH+](CCCNC(=O)C2CCN(c3nn4c(nc(C)cc4=O)s3)CC2)CC1 ZINC000020416606 569364540 /nfs/dbraw/zinc/36/45/40/569364540.db2.gz BFPYUYHYQUNZQW-UHFFFAOYSA-N 1 1 447.609 0.820 50 0 ICAAMO CCN1CC[NH+](CCCNC(=O)[C@@H]2CCCN(c3nn4c(nc(C)cc4=O)s3)C2)CC1 ZINC000020416648 569364556 /nfs/dbraw/zinc/36/45/56/569364556.db2.gz DRDMBJAECMUKRD-QGZVFWFLSA-N 1 1 447.609 0.820 50 0 ICAAMO CCN1CC[NH+](CCCNC(=O)[C@H]2CCCN(c3nn4c(nc(C)cc4=O)s3)C2)CC1 ZINC000020416651 569364634 /nfs/dbraw/zinc/36/46/34/569364634.db2.gz DRDMBJAECMUKRD-KRWDZBQOSA-N 1 1 447.609 0.820 50 0 ICAAMO CC(=O)Nc1ccc(S(=O)(=O)N2CCN(CC[NH+]3CCOCC3)CC2)cc1Cl ZINC000020421666 557015020 /nfs/dbraw/zinc/01/50/20/557015020.db2.gz CCXNINRRIZCUPB-UHFFFAOYSA-N 1 1 430.958 0.937 50 0 ICAAMO CCN1CCN(C[C@@H](O)COc2ccc(C[NH2+]CCN3CCCC3=O)cc2OC)CC1 ZINC000020449216 521684636 /nfs/dbraw/zinc/68/46/36/521684636.db2.gz MWXSWRPFFHETTF-HXUWFJFHSA-N 1 1 434.581 0.784 50 0 ICAAMO CCN1CCN(C[C@H](O)COc2ccc(C[NH2+]CCN3CCCC3=O)cc2OC)CC1 ZINC000020449218 521687262 /nfs/dbraw/zinc/68/72/62/521687262.db2.gz MWXSWRPFFHETTF-FQEVSTJZSA-N 1 1 434.581 0.784 50 0 ICAAMO COCC[NH+]1CCN(C(=O)C[C@H]2C(=O)NCCN2Cc2cccc(OC)c2OC)CC1 ZINC000020450145 523841481 /nfs/dbraw/zinc/84/14/81/523841481.db2.gz LEQNJGDSJJQLBU-SFHVURJKSA-N 1 1 434.537 0.185 50 0 ICAAMO COCC[NH+]1CCN(C(=O)C[C@@H]2C(=O)NCCN2Cc2cccc(OC)c2OC)CC1 ZINC000020450147 523842856 /nfs/dbraw/zinc/84/28/56/523842856.db2.gz LEQNJGDSJJQLBU-GOSISDBHSA-N 1 1 434.537 0.185 50 0 ICAAMO Cc1nc(CCNC(=O)[C@@H]2CCC(=O)N(CCC[NH+]3CCOCC3)C2)nc2c1CCC2 ZINC000020454875 526821778 /nfs/dbraw/zinc/82/17/78/526821778.db2.gz SBQQWSYSMQBQOS-GOSISDBHSA-N 1 1 429.565 0.893 50 0 ICAAMO Cc1nc(CCNC(=O)[C@H]2CCC(=O)N(CCC[NH+]3CCOCC3)C2)nc2c1CCC2 ZINC000020454877 526823150 /nfs/dbraw/zinc/82/31/50/526823150.db2.gz SBQQWSYSMQBQOS-SFHVURJKSA-N 1 1 429.565 0.893 50 0 ICAAMO COc1ccc(CCn2c(NCCC[NH+]3CCOCC3)nc3c2c(=O)[nH]c(=O)n3C)cc1 ZINC000020502810 523986454 /nfs/dbraw/zinc/98/64/54/523986454.db2.gz HJGIGYHYSKRSQB-UHFFFAOYSA-N 1 1 442.520 0.809 50 0 ICAAMO Cn1c2nc(CN3CC[NH+](CCO)CC3)n(Cc3ccccc3Cl)c2c(=O)n(C)c1=O ZINC000020533438 527120635 /nfs/dbraw/zinc/12/06/35/527120635.db2.gz ZZMBCUWZLHJHQC-UHFFFAOYSA-N 1 1 446.939 0.245 50 0 ICAAMO CCN1CCN(C[C@@H](O)COc2ccc(C[NH2+]CCN3CCOC3=O)cc2OC)CC1 ZINC000020539271 521684910 /nfs/dbraw/zinc/68/49/10/521684910.db2.gz SZTBYPBCLJVZJQ-LJQANCHMSA-N 1 1 436.553 0.614 50 0 ICAAMO CCN1CCN(C[C@H](O)COc2ccc(C[NH2+]CCN3CCOC3=O)cc2OC)CC1 ZINC000020539274 521686474 /nfs/dbraw/zinc/68/64/74/521686474.db2.gz SZTBYPBCLJVZJQ-IBGZPJMESA-N 1 1 436.553 0.614 50 0 ICAAMO CC(C)(C)N1C(=O)[C@@H]2[C@H](C1=O)[C@@H](CC(N)=O)[NH2+][C@]21c2cc(Br)ccc2NC1=O ZINC000020548958 518704043 /nfs/dbraw/zinc/70/40/43/518704043.db2.gz CVXVPBYFEXYYOY-BNVDUDBASA-N 1 1 449.305 0.843 50 0 ICAAMO CC(C)(C)N1C(=O)[C@@H]2[C@H](C1=O)[C@H](CC(N)=O)[NH2+][C@]21c2cc(Br)ccc2NC1=O ZINC000020548959 518705268 /nfs/dbraw/zinc/70/52/68/518705268.db2.gz CVXVPBYFEXYYOY-GNEJLTCGSA-N 1 1 449.305 0.843 50 0 ICAAMO CCCCN1C(=O)[C@@H]2[C@H](C1=O)[C@@H](CC(N)=O)[NH2+][C@]21c2cc(Br)ccc2NC1=O ZINC000020565741 520561679 /nfs/dbraw/zinc/56/16/79/520561679.db2.gz VXLVXFJCMVYMAA-NFWAQSGPSA-N 1 1 449.305 0.845 50 0 ICAAMO CCCCN1C(=O)[C@@H]2[C@H](C1=O)[C@H](CC(N)=O)[NH2+][C@]21c2cc(Br)ccc2NC1=O ZINC000020565743 520563042 /nfs/dbraw/zinc/56/30/42/520563042.db2.gz VXLVXFJCMVYMAA-OUFKLWKOSA-N 1 1 449.305 0.845 50 0 ICAAMO COCCN1C(=O)[C@@H]2[C@H](C1=O)[C@H]([C@H](C)O)[NH2+][C@]21C(=O)Nc2ccc(Br)cc21 ZINC000020566435 523806854 /nfs/dbraw/zinc/80/68/54/523806854.db2.gz SYBQALHEBYPZNF-MYAGOPIHSA-N 1 1 438.278 0.197 50 0 ICAAMO NC(=O)C[C@@H]1[NH2+][C@@]2(C(=O)Nc3c2cccc3Cl)[C@H]2C(=O)N(C[C@H]3CCCO3)C(=O)[C@@H]12 ZINC000020572316 526904763 /nfs/dbraw/zinc/90/47/63/526904763.db2.gz SKXPXFPKMWAWBT-SCDZQZPHSA-N 1 1 432.864 0.115 50 0 ICAAMO COc1ccc(S(=O)(=O)N2CCC(C(=O)NCCC[NH+]3CCOCC3)CC2)cc1 ZINC000020588469 525018856 /nfs/dbraw/zinc/01/88/56/525018856.db2.gz CDVWZPWBOSTBBX-UHFFFAOYSA-N 1 1 425.551 0.934 50 0 ICAAMO CCn1cc(C(=O)NCC(=O)NCCC[NH+]2CCOCC2)c(=O)c2cc3c(cc21)OCO3 ZINC000020589821 523336094 /nfs/dbraw/zinc/33/60/94/523336094.db2.gz OGQCKQJGDHOOSI-UHFFFAOYSA-N 1 1 444.488 0.318 50 0 ICAAMO COc1ccccc1CN1C(=O)[C@@H]2[C@H](C1=O)[C@@H](CC(N)=O)[NH2+][C@]21c2cccc(C)c2NC1=O ZINC000020610756 524445284 /nfs/dbraw/zinc/44/52/84/524445284.db2.gz WSYFWXFVZOQPKV-PAXILDSZSA-N 1 1 448.479 0.800 50 0 biogenic ICAAMO COc1ccccc1CN1C(=O)[C@@H]2[C@H](C1=O)[C@H](CC(N)=O)[NH2+][C@]21c2cccc(C)c2NC1=O ZINC000020610758 524444861 /nfs/dbraw/zinc/44/48/61/524444861.db2.gz WSYFWXFVZOQPKV-UNKHORCTSA-N 1 1 448.479 0.800 50 0 biogenic ICAAMO COc1ccccc1CN1C(=O)[C@@H]2[C@H](C1=O)[C@@H](CC(N)=O)[NH2+][C@]21c2ccccc2NC1=O ZINC000020611108 524445581 /nfs/dbraw/zinc/44/55/81/524445581.db2.gz ZZJWFNNADHQXDH-JYISGYRJSA-N 1 1 434.452 0.491 50 0 biogenic ICAAMO COc1ccccc1CN1C(=O)[C@@H]2[C@H](C1=O)[C@H](CC(N)=O)[NH2+][C@]21c2ccccc2NC1=O ZINC000020611110 524444808 /nfs/dbraw/zinc/44/48/08/524444808.db2.gz ZZJWFNNADHQXDH-NSNOHRKYSA-N 1 1 434.452 0.491 50 0 biogenic ICAAMO COc1ccc(CN2C(=O)[C@@H]3[C@H](C2=O)[C@@H](CC(N)=O)[NH2+][C@]32c3cccc(C)c3NC2=O)cc1 ZINC000020611884 524020305 /nfs/dbraw/zinc/02/03/05/524020305.db2.gz JVRBFWIIQRJPPY-SYSFZUQMSA-N 1 1 448.479 0.800 50 0 biogenic ICAAMO COc1ccc(CN2C(=O)[C@@H]3[C@H](C2=O)[C@H](CC(N)=O)[NH2+][C@]32c3cccc(C)c3NC2=O)cc1 ZINC000020611886 524020673 /nfs/dbraw/zinc/02/06/73/524020673.db2.gz JVRBFWIIQRJPPY-NARGUJOISA-N 1 1 448.479 0.800 50 0 biogenic ICAAMO C[NH+]1CCN(C(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(N4CCCC4=O)cc3)C2)CC1 ZINC000020646819 523879185 /nfs/dbraw/zinc/87/91/85/523879185.db2.gz UCICTUJZBQAPBA-QGZVFWFLSA-N 1 1 434.562 0.988 50 0 ICAAMO C[NH+]1CCN(C(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(N4CCCC4=O)cc3)C2)CC1 ZINC000020646822 523878557 /nfs/dbraw/zinc/87/85/57/523878557.db2.gz UCICTUJZBQAPBA-KRWDZBQOSA-N 1 1 434.562 0.988 50 0 ICAAMO COc1ccc2c(C)c(CC(=O)N(C)CC(=O)N3CC[NH+](C)CC3)c(=O)oc2c1OC ZINC000020647640 525496446 /nfs/dbraw/zinc/49/64/46/525496446.db2.gz OUXASSKAVHCYPA-UHFFFAOYSA-N 1 1 431.489 0.894 50 0 ICAAMO CC1=[NH+]N(CCN2CCOCC2)c2nc3c(c(=O)n(Cc4ccccc4)c(=O)n3C)n2C1 ZINC000020650317 520889827 /nfs/dbraw/zinc/88/98/27/520889827.db2.gz UIBXDAGUJVWLEB-UHFFFAOYSA-N 1 1 437.504 0.473 50 0 ICAAMO O=C(CC[C@@H]1NC(=O)N(Cc2ccc3c(c2)OCO3)C1=O)NCCC[NH+]1CCOCC1 ZINC000020663664 526561343 /nfs/dbraw/zinc/56/13/43/526561343.db2.gz JAAWDHSLDMBXID-INIZCTEOSA-N 1 1 432.477 0.454 50 0 ICAAMO Cc1cn2c(nc3c2c(=O)n(C)c(=O)n3C)n1-c1cccc(OCC[NH+]2CCOCC2)c1 ZINC000020663670 525944128 /nfs/dbraw/zinc/94/41/28/525944128.db2.gz LCNKYWKLQVUMHR-UHFFFAOYSA-N 1 1 438.488 0.695 50 0 ICAAMO CC[C@@]1(c2ccc(NC(=O)C(=O)NCCC[NH+]3CCN(C)CC3)cc2)CCC(=O)NC1=O ZINC000020678072 523747511 /nfs/dbraw/zinc/74/75/11/523747511.db2.gz LZQNDXURPARGDY-QHCPKHFHSA-N 1 1 443.548 0.463 50 0 ICAAMO CC[C@]1(c2ccc(NC(=O)C(=O)NCCC[NH+]3CCN(C)CC3)cc2)CCC(=O)NC1=O ZINC000020678077 523628465 /nfs/dbraw/zinc/62/84/65/523628465.db2.gz LZQNDXURPARGDY-HSZRJFAPSA-N 1 1 443.548 0.463 50 0 ICAAMO O=C(c1cnc2sc(N3CCOCC3)nn2c1=O)N1CC[NH+](Cc2ccccc2)CC1 ZINC000020987301 526877871 /nfs/dbraw/zinc/87/78/71/526877871.db2.gz KGTADPXMTXXQOP-UHFFFAOYSA-N 1 1 440.529 0.946 50 0 ICAAMO CCc1ccc(-c2cc3c(=O)n(CC(=O)NCCC[NH+]4CCN(C)CC4)ncn3n2)cc1 ZINC000021017783 523853966 /nfs/dbraw/zinc/85/39/66/523853966.db2.gz LKDWDALBKJFWMZ-UHFFFAOYSA-N 1 1 437.548 0.874 50 0 ICAAMO COc1ccc(-c2cc3c(=O)n(CC(=O)NCCC[NH+]4CCN(C)CC4)ncn3n2)cc1 ZINC000021017809 523117259 /nfs/dbraw/zinc/11/72/59/523117259.db2.gz HOSZBHWAATUCLM-UHFFFAOYSA-N 1 1 439.520 0.320 50 0 ICAAMO COc1ccc(-c2cc3c(=O)n(CC(=O)NCCC[NH+]4CCOCC4)nc(C)n3n2)cc1 ZINC000021017947 523117475 /nfs/dbraw/zinc/11/74/75/523117475.db2.gz BLYIRYPTRVRZHZ-UHFFFAOYSA-N 1 1 440.504 0.714 50 0 ICAAMO CC[NH+]1CCN(C(=O)CCc2nnc3ccc(N4CCC5(CC4)OCCO5)nn32)CC1 ZINC000021024052 521663139 /nfs/dbraw/zinc/66/31/39/521663139.db2.gz QAKGRWZGQIRCFO-UHFFFAOYSA-N 1 1 429.525 0.564 50 0 ICAAMO O=C(NCCC[NH+]1CCOCC1)c1ccc(CN2CC(=O)N3CCCC[C@H]3C2=O)cc1 ZINC000021528265 527672317 /nfs/dbraw/zinc/67/23/17/527672317.db2.gz KTZKEUDBAXSXSG-FQEVSTJZSA-N 1 1 428.533 0.862 50 0 ICAAMO O=C(NCCC[NH+]1CCOCC1)c1ccc(CN2CC(=O)N3CCCC[C@@H]3C2=O)cc1 ZINC000021528267 527671782 /nfs/dbraw/zinc/67/17/82/527671782.db2.gz KTZKEUDBAXSXSG-HXUWFJFHSA-N 1 1 428.533 0.862 50 0 ICAAMO CC(C)CCNC(=O)[C@@]1(C)Cn2nc(C(=O)NCCC[NH+]3CCOCC3)cc2C(=O)N1C ZINC000021530953 519659953 /nfs/dbraw/zinc/65/99/53/519659953.db2.gz AWHQKZSXAKHTAS-JOCHJYFZSA-N 1 1 448.568 0.342 50 0 ICAAMO CC(C)CCNC(=O)[C@]1(C)Cn2nc(C(=O)NCCC[NH+]3CCOCC3)cc2C(=O)N1C ZINC000021530955 519662113 /nfs/dbraw/zinc/66/21/13/519662113.db2.gz AWHQKZSXAKHTAS-QFIPXVFZSA-N 1 1 448.568 0.342 50 0 ICAAMO CCN1C(=O)c2cc(C(=O)N3CC[NH+](CC)CC3)nn2C[C@]1(C)C(=O)NC1CCCC1 ZINC000021531015 521669881 /nfs/dbraw/zinc/66/98/81/521669881.db2.gz UKIJNMULOOTAHQ-JOCHJYFZSA-N 1 1 430.553 0.954 50 0 ICAAMO CCN1C(=O)c2cc(C(=O)N3CC[NH+](CC)CC3)nn2C[C@@]1(C)C(=O)NC1CCCC1 ZINC000021531016 521669857 /nfs/dbraw/zinc/66/98/57/521669857.db2.gz UKIJNMULOOTAHQ-QFIPXVFZSA-N 1 1 430.553 0.954 50 0 ICAAMO CCC[NH+]1CCN(C(=O)c2cc3n(n2)C[C@](C)(C(=O)NC2CCCC2)N(C)C3=O)CC1 ZINC000021874548 519856868 /nfs/dbraw/zinc/85/68/68/519856868.db2.gz XUOWUNUADRLJHV-JOCHJYFZSA-N 1 1 430.553 0.954 50 0 ICAAMO CCC[NH+]1CCN(C(=O)c2cc3n(n2)C[C@@](C)(C(=O)NC2CCCC2)N(C)C3=O)CC1 ZINC000021874551 519857104 /nfs/dbraw/zinc/85/71/04/519857104.db2.gz XUOWUNUADRLJHV-QFIPXVFZSA-N 1 1 430.553 0.954 50 0 ICAAMO CC[NH+]1CCN(C(=O)c2cc3n(n2)C[C@](C)(C(=O)NC2CCCCC2)N(C)C3=O)CC1 ZINC000021875144 521670141 /nfs/dbraw/zinc/67/01/41/521670141.db2.gz GMGCXZWVVBUZOR-JOCHJYFZSA-N 1 1 430.553 0.954 50 0 ICAAMO CC[NH+]1CCN(C(=O)c2cc3n(n2)C[C@@](C)(C(=O)NC2CCCCC2)N(C)C3=O)CC1 ZINC000021875147 521669510 /nfs/dbraw/zinc/66/95/10/521669510.db2.gz GMGCXZWVVBUZOR-QFIPXVFZSA-N 1 1 430.553 0.954 50 0 ICAAMO CC[NH+]1CCN(C(=O)c2cc3n(n2)C[C@](C)(C(=O)NCc2ccccc2)N(C)C3=O)CC1 ZINC000021876368 521670036 /nfs/dbraw/zinc/67/00/36/521670036.db2.gz WARYHJJRIWRVSR-HSZRJFAPSA-N 1 1 438.532 0.822 50 0 ICAAMO CC[NH+]1CCN(C(=O)c2cc3n(n2)C[C@@](C)(C(=O)NCc2ccccc2)N(C)C3=O)CC1 ZINC000021876371 521669941 /nfs/dbraw/zinc/66/99/41/521669941.db2.gz WARYHJJRIWRVSR-QHCPKHFHSA-N 1 1 438.532 0.822 50 0 ICAAMO CC1=C(C(=O)NCCC[N@@H+]2CCC[C@@H](C)C2)C2(CCN(S(C)(=O)=O)CC2)OC1=O ZINC000021887582 520797166 /nfs/dbraw/zinc/79/71/66/520797166.db2.gz NKYSKENFVATFPV-OAHLLOKOSA-N 1 1 427.567 0.892 50 0 biogenic ICAAMO CC1=C(C(=O)NCCC[N@@H+]2CCC[C@H](C)C2)C2(CCN(S(C)(=O)=O)CC2)OC1=O ZINC000021887585 520797549 /nfs/dbraw/zinc/79/75/49/520797549.db2.gz NKYSKENFVATFPV-HNNXBMFYSA-N 1 1 427.567 0.892 50 0 biogenic ICAAMO C[NH+]1CCN(C(=O)CN2c3ccc(S(=O)(=O)N4CCCCC4)cc3CCC2=O)CC1 ZINC000021928179 523873506 /nfs/dbraw/zinc/87/35/06/523873506.db2.gz FTZGEKCAHRKXKJ-UHFFFAOYSA-N 1 1 434.562 0.914 50 0 ICAAMO O=C1C[C@H](N2CC[NH+](CCOCCO)CC2)C(=O)N1c1ccc(Br)cc1 ZINC000022027324 527027792 /nfs/dbraw/zinc/02/77/92/527027792.db2.gz RPBUMLLUEFBLPY-INIZCTEOSA-N 1 1 426.311 0.708 50 0 ICAAMO CC(C)[C@@H](CNC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1)[NH+]1CCOCC1 ZINC000022510873 519794632 /nfs/dbraw/zinc/79/46/32/519794632.db2.gz PKGOGEWZMIWXPY-LJQANCHMSA-N 1 1 425.551 0.794 50 0 ICAAMO CC(C)[C@H](CNC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1)[NH+]1CCOCC1 ZINC000022510878 519815750 /nfs/dbraw/zinc/81/57/50/519815750.db2.gz PKGOGEWZMIWXPY-IBGZPJMESA-N 1 1 425.551 0.794 50 0 ICAAMO CCN1CC[NH+](CCCNC(=O)N[C@@H]2CC(=O)N(c3ccc4c(c3)OCCO4)C2)CC1 ZINC000022575568 521680930 /nfs/dbraw/zinc/68/09/30/521680930.db2.gz DIWSPOKXQAPKNZ-QGZVFWFLSA-N 1 1 431.537 0.890 50 0 ICAAMO CCN1CC[NH+](CCCNC(=O)N[C@H]2CC(=O)N(c3ccc4c(c3)OCCO4)C2)CC1 ZINC000022575573 521681015 /nfs/dbraw/zinc/68/10/15/521681015.db2.gz DIWSPOKXQAPKNZ-KRWDZBQOSA-N 1 1 431.537 0.890 50 0 ICAAMO O=C(CC[NH+]1CCN(CC(=O)N2CCOCC2)CC1)Nc1ccc(N2CCCC2=O)cc1 ZINC000022780963 526487395 /nfs/dbraw/zinc/48/73/95/526487395.db2.gz OKGIFPXUTDHAIP-UHFFFAOYSA-N 1 1 443.548 0.618 50 0 ICAAMO O=C(CN1CC[NH+](CCOc2ccccc2)CC1)NN1C(=O)NC2(CCCCC2)C1=O ZINC000022782849 526770599 /nfs/dbraw/zinc/77/05/99/526770599.db2.gz KDAUIZLPHCHTQA-UHFFFAOYSA-N 1 1 429.521 0.969 50 0 ICAAMO O=C1C[C@H](N2CC[NH+](CCO)CC2)C(=O)N1c1ccc(I)cc1 ZINC000022803092 527027159 /nfs/dbraw/zinc/02/71/59/527027159.db2.gz FCIPFAHPXFIZEJ-AWEZNQCLSA-N 1 1 429.258 0.533 50 0 ICAAMO CC(C)(C)NC(=O)C[N@H+]1CCCN(CC(=O)NC(=O)Nc2ccc3c(c2)OCO3)CC1 ZINC000022803711 518727120 /nfs/dbraw/zinc/72/71/20/518727120.db2.gz CEUMCEKBECDZGG-UHFFFAOYSA-N 1 1 433.509 0.986 50 0 ICAAMO CC(C)(C)NC(=O)C[N@@H+]1CCCN(CC(=O)NC(=O)Nc2ccc3c(c2)OCO3)CC1 ZINC000022803711 518727115 /nfs/dbraw/zinc/72/71/15/518727115.db2.gz CEUMCEKBECDZGG-UHFFFAOYSA-N 1 1 433.509 0.986 50 0 ICAAMO CC(C)(C)NC(=O)CN1CCC[N@@H+](CC(=O)N2CCN(C(=O)c3cccs3)CC2)CC1 ZINC000022808201 518727300 /nfs/dbraw/zinc/72/73/00/518727300.db2.gz MMBDARWFSCAKQY-UHFFFAOYSA-N 1 1 449.621 0.955 50 0 ICAAMO CC(C)(C)NC(=O)CN1CCC[N@H+](CC(=O)N2CCN(C(=O)c3cccs3)CC2)CC1 ZINC000022808201 518727292 /nfs/dbraw/zinc/72/72/92/518727292.db2.gz MMBDARWFSCAKQY-UHFFFAOYSA-N 1 1 449.621 0.955 50 0 ICAAMO Cc1cn2c(nc3c2c(=O)[nH]c(=O)n3C)n1CC[NH+]1CCN(CCc2ccccc2)CC1 ZINC000022816419 525942244 /nfs/dbraw/zinc/94/22/44/525942244.db2.gz VXOYPTIWTHEWIG-UHFFFAOYSA-N 1 1 435.532 0.845 50 0 ICAAMO CC(C)c1ccc(C[NH+]2CCN(CC(=O)NC(=O)N[C@@H]3CCS(=O)(=O)C3)CC2)cc1 ZINC000022919585 557046733 /nfs/dbraw/zinc/04/67/33/557046733.db2.gz PLPJQQAXFAXKLW-LJQANCHMSA-N 1 1 436.578 0.941 50 0 ICAAMO CC(C)c1ccc(C[NH+]2CCN(CC(=O)NC(=O)N[C@H]3CCS(=O)(=O)C3)CC2)cc1 ZINC000022919589 557046722 /nfs/dbraw/zinc/04/67/22/557046722.db2.gz PLPJQQAXFAXKLW-IBGZPJMESA-N 1 1 436.578 0.941 50 0 ICAAMO CC1CCN(c2nn3c(ncc(C(=O)NCCC[NH+]4CCN(C)CC4)c3=O)s2)CC1 ZINC000022937374 556506276 /nfs/dbraw/zinc/50/62/76/556506276.db2.gz GRCUUMHJJGBUED-UHFFFAOYSA-N 1 1 433.582 0.755 50 0 ICAAMO O=C(NCCC[NH+]1CCOCC1)C(=O)Nc1c2c(nn1-c1ccccc1)CS(=O)(=O)C2 ZINC000023006616 556841584 /nfs/dbraw/zinc/84/15/84/556841584.db2.gz FCYVKWAIGXTYEN-UHFFFAOYSA-N 1 1 447.517 0.078 50 0 ICAAMO Cn1c2nc(N3CC[NH+](CCO)CC3)n(CCCOc3ccccc3)c2c(=O)[nH]c1=O ZINC000023109743 557003188 /nfs/dbraw/zinc/00/31/88/557003188.db2.gz LGHJICDKETYCII-UHFFFAOYSA-N 1 1 428.493 0.007 50 0 ICAAMO Cn1c2nc(NCCC[NH+]3CCOCC3)n(CCOc3ccccc3)c2c(=O)[nH]c1=O ZINC000023115124 557005560 /nfs/dbraw/zinc/00/55/60/557005560.db2.gz BRLLUCQTIQDSPP-UHFFFAOYSA-N 1 1 428.493 0.637 50 0 ICAAMO Cn1c2c(cc(C(=O)NCCC[NH+]3CCOCC3)n2Cc2ccccc2)c(=O)n(C)c1=O ZINC000023135272 527090766 /nfs/dbraw/zinc/09/07/66/527090766.db2.gz OIESNRRSCYFPPT-UHFFFAOYSA-N 1 1 439.516 0.539 50 0 ICAAMO COc1ccc(C)cc1C[NH+]1CCN(CN2C(=O)N[C@@H](CCS(C)(=O)=O)C2=O)CC1 ZINC000023256909 557079556 /nfs/dbraw/zinc/07/95/56/557079556.db2.gz QGJZYQIPUXBEDG-KRWDZBQOSA-N 1 1 438.550 0.434 50 0 ICAAMO COc1ccc(C)cc1C[NH+]1CCN(CN2C(=O)N[C@H](CCS(C)(=O)=O)C2=O)CC1 ZINC000023256912 557079527 /nfs/dbraw/zinc/07/95/27/557079527.db2.gz QGJZYQIPUXBEDG-QGZVFWFLSA-N 1 1 438.550 0.434 50 0 ICAAMO O=C(Cn1nnnc1CN1CCOCC1)N1CCC[N@@H+](CCCc2ccccc2)CC1 ZINC000023337738 557084888 /nfs/dbraw/zinc/08/48/88/557084888.db2.gz RJTUQKFEQBEYRY-UHFFFAOYSA-N 1 1 427.553 0.672 50 0 ICAAMO COc1cc(CN2CCNC(=O)[C@@H]2CC(=O)N(C)CCC[NH+]2CCOCC2)cc(OC)c1 ZINC000023338844 557085046 /nfs/dbraw/zinc/08/50/46/557085046.db2.gz VNLBLENXGZDRFN-NRFANRHFSA-N 1 1 448.564 0.575 50 0 ICAAMO COc1cc(CN2CCNC(=O)[C@H]2CC(=O)N(C)CCC[NH+]2CCOCC2)cc(OC)c1 ZINC000023338845 557085149 /nfs/dbraw/zinc/08/51/49/557085149.db2.gz VNLBLENXGZDRFN-OAQYLSRUSA-N 1 1 448.564 0.575 50 0 ICAAMO CN(CC(=O)N1CC[NH+](Cc2ccccc2)CC1)C(=O)CN1C(=O)NC2(CCCC2)C1=O ZINC000023653555 522437288 /nfs/dbraw/zinc/43/72/88/522437288.db2.gz PGMJRDLGDOREAO-UHFFFAOYSA-N 1 1 441.532 0.654 50 0 ICAAMO CC[NH+]1CCN(C(=O)[C@@H](C)Oc2ccc(S(=O)(=O)N3CCCC3)cc2C(N)=O)CC1 ZINC000023718593 557110301 /nfs/dbraw/zinc/11/03/01/557110301.db2.gz JKGLIZAUANMPLV-OAHLLOKOSA-N 1 1 438.550 0.501 50 0 ICAAMO CC[NH+]1CCN(C(=O)[C@H](C)Oc2ccc(S(=O)(=O)N3CCCC3)cc2C(N)=O)CC1 ZINC000023718596 557110290 /nfs/dbraw/zinc/11/02/90/557110290.db2.gz JKGLIZAUANMPLV-HNNXBMFYSA-N 1 1 438.550 0.501 50 0 ICAAMO O=C(CN1CCN(c2nc(N3CCCC3)[nH+]c(N3CCCC3)n2)CC1)N1CCOCC1 ZINC000024054428 557394180 /nfs/dbraw/zinc/39/41/80/557394180.db2.gz ZDUKNQWOXSWTKC-UHFFFAOYSA-N 1 1 430.557 0.053 50 0 ICAAMO CC[NH+]1CCN(C(=O)[C@@H](C)N2CCN(S(=O)(=O)c3ccc(F)c(F)c3)CC2)CC1 ZINC000024169244 557138989 /nfs/dbraw/zinc/13/89/89/557138989.db2.gz IRHIVEVIKTYOMQ-OAHLLOKOSA-N 1 1 430.521 0.824 50 0 ICAAMO CC[NH+]1CCN(C(=O)[C@H](C)N2CCN(S(=O)(=O)c3ccc(F)c(F)c3)CC2)CC1 ZINC000024169247 557139040 /nfs/dbraw/zinc/13/90/40/557139040.db2.gz IRHIVEVIKTYOMQ-HNNXBMFYSA-N 1 1 430.521 0.824 50 0 ICAAMO CC[N@@H+](CCO)CC(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1OC(C)C ZINC000024672420 557158362 /nfs/dbraw/zinc/15/83/62/557158362.db2.gz ZKLJHPZZEHETOJ-UHFFFAOYSA-N 1 1 429.539 0.747 50 0 ICAAMO CC[N@H+](CCO)CC(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1OC(C)C ZINC000024672420 557158358 /nfs/dbraw/zinc/15/83/58/557158358.db2.gz ZKLJHPZZEHETOJ-UHFFFAOYSA-N 1 1 429.539 0.747 50 0 ICAAMO COCCN(CCOC)S(=O)(=O)c1ccc(C(=O)NCCC[NH+]2CCOCC2)cc1 ZINC000025157895 557197624 /nfs/dbraw/zinc/19/76/24/557197624.db2.gz PPRMCNFIOTZEDC-UHFFFAOYSA-N 1 1 443.566 0.422 50 0 ICAAMO Cn1c2nc(N3CC[NH+](C)CC3)n(C[C@@H](O)COc3ccc(Cl)cc3)c2c(=O)[nH]c1=O ZINC000025762449 569181879 /nfs/dbraw/zinc/18/18/79/569181879.db2.gz LLADQGLHEJWCMU-CQSZACIVSA-N 1 1 448.911 0.268 50 0 ICAAMO COCCn1c(N)c(C(=O)C[N@@H+](C)[C@@H](C)c2ccc(-n3cncn3)cc2)c(=O)[nH]c1=O ZINC000029070532 556466332 /nfs/dbraw/zinc/46/63/32/556466332.db2.gz UPXWEPBVKQBXNB-ZDUSSCGKSA-N 1 1 427.465 0.222 50 0 ICAAMO COCCn1c(N)c(C(=O)C[N@H+](C)[C@@H](C)c2ccc(-n3cncn3)cc2)c(=O)[nH]c1=O ZINC000029070532 556466329 /nfs/dbraw/zinc/46/63/29/556466329.db2.gz UPXWEPBVKQBXNB-ZDUSSCGKSA-N 1 1 427.465 0.222 50 0 ICAAMO COCCn1c(N)c(C(=O)C[N@@H+](C)[C@H](C)c2ccc(-n3cncn3)cc2)c(=O)[nH]c1=O ZINC000029070538 556466355 /nfs/dbraw/zinc/46/63/55/556466355.db2.gz UPXWEPBVKQBXNB-CYBMUJFWSA-N 1 1 427.465 0.222 50 0 ICAAMO COCCn1c(N)c(C(=O)C[N@H+](C)[C@H](C)c2ccc(-n3cncn3)cc2)c(=O)[nH]c1=O ZINC000029070538 556466352 /nfs/dbraw/zinc/46/63/52/556466352.db2.gz UPXWEPBVKQBXNB-CYBMUJFWSA-N 1 1 427.465 0.222 50 0 ICAAMO CCCCn1c(N)c(N(CC)C(=O)C[NH+]2CCC(C(=O)N3CCCC3)CC2)c(=O)[nH]c1=O ZINC000029160266 556468993 /nfs/dbraw/zinc/46/89/93/556468993.db2.gz FKGXWRLPMWLHQN-UHFFFAOYSA-N 1 1 448.568 0.606 50 0 ICAAMO Cn1c(=O)c(C(=O)c2cccc(Br)c2)c(CN2CC[NH+](C)CC2)n(C)c1=O ZINC000031808429 569457583 /nfs/dbraw/zinc/45/75/83/569457583.db2.gz RQVPXRICLKRJMZ-UHFFFAOYSA-N 1 1 435.322 0.825 50 0 ICAAMO Cc1ccccc1C[NH+]1CCN(C(=O)CCCn2cnc3c2c(=O)n(C)c(=O)n3C)CC1 ZINC000032676114 556415982 /nfs/dbraw/zinc/41/59/82/556415982.db2.gz OJVGDTRVAIIEPE-UHFFFAOYSA-N 1 1 438.532 0.867 50 0 ICAAMO COCCCNC(=O)CN1CCN(c2nc(N3CCCC3)[nH+]c(N3CCCC3)n2)CC1 ZINC000032829181 568904440 /nfs/dbraw/zinc/90/44/40/568904440.db2.gz ZXFWYQUQHYDQTE-UHFFFAOYSA-N 1 1 432.573 0.347 50 0 ICAAMO CC(C)[C@@H](NS(=O)(=O)c1cccc(Cl)c1)C(=O)NC1CC[NH+](CC(N)=O)CC1 ZINC000032908375 556564540 /nfs/dbraw/zinc/56/45/40/556564540.db2.gz HGGHQJQFKGYDPJ-QGZVFWFLSA-N 1 1 430.958 0.709 50 0 ICAAMO CC(C)[C@H](NS(=O)(=O)c1cccc(Cl)c1)C(=O)NC1CC[NH+](CC(N)=O)CC1 ZINC000032908376 556564873 /nfs/dbraw/zinc/56/48/73/556564873.db2.gz HGGHQJQFKGYDPJ-KRWDZBQOSA-N 1 1 430.958 0.709 50 0 ICAAMO NC(=O)C[NH+]1CCC(NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc(Cl)cc2)CC1 ZINC000032908380 556564830 /nfs/dbraw/zinc/56/48/30/556564830.db2.gz 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C[C@@](O)(CNC(=O)c1ccc(F)c(S(=O)(=O)N2CCCC2)c1)C[NH+]1CCOCC1 ZINC000072306603 556558023 /nfs/dbraw/zinc/55/80/23/556558023.db2.gz UJVAATGSEWGPBY-LJQANCHMSA-N 1 1 429.514 0.423 50 0 ICAAMO C[C@](O)(CNC(=O)c1ccc(F)c(S(=O)(=O)N2CCCC2)c1)C[NH+]1CCOCC1 ZINC000072306604 556558038 /nfs/dbraw/zinc/55/80/38/556558038.db2.gz UJVAATGSEWGPBY-IBGZPJMESA-N 1 1 429.514 0.423 50 0 ICAAMO COCCNC(=O)Cn1cc(NC(=O)N2CCC(C[N@@H+]3C[C@@H](C)O[C@@H](C)C3)CC2)cn1 ZINC000072309766 557330633 /nfs/dbraw/zinc/33/06/33/557330633.db2.gz CARXHZUAKWAATB-CALCHBBNSA-N 1 1 436.557 0.999 50 0 ICAAMO C[N@H+]1CCCC[C@H]1C(=O)N1CC(S(=O)(=O)N2CCN(C(=O)OC(C)(C)C)CC2)C1 ZINC000072311561 556587069 /nfs/dbraw/zinc/58/70/69/556587069.db2.gz AWMMFLDHMVFLSK-INIZCTEOSA-N 1 1 430.571 0.564 50 0 ICAAMO C[N@@H+]1CCCC[C@H]1C(=O)N1CC(S(=O)(=O)N2CCN(C(=O)OC(C)(C)C)CC2)C1 ZINC000072311561 556587067 /nfs/dbraw/zinc/58/70/67/556587067.db2.gz AWMMFLDHMVFLSK-INIZCTEOSA-N 1 1 430.571 0.564 50 0 ICAAMO C[N@H+]1CCCC[C@@H]1C(=O)N1CC(S(=O)(=O)N2CCN(C(=O)OC(C)(C)C)CC2)C1 ZINC000072311562 556587074 /nfs/dbraw/zinc/58/70/74/556587074.db2.gz AWMMFLDHMVFLSK-MRXNPFEDSA-N 1 1 430.571 0.564 50 0 ICAAMO C[N@@H+]1CCCC[C@@H]1C(=O)N1CC(S(=O)(=O)N2CCN(C(=O)OC(C)(C)C)CC2)C1 ZINC000072311562 556587073 /nfs/dbraw/zinc/58/70/73/556587073.db2.gz AWMMFLDHMVFLSK-MRXNPFEDSA-N 1 1 430.571 0.564 50 0 ICAAMO C[NH+]1CCN(C(=O)CN2N=C(c3nc(-c4ccc5c(c4)OCO5)no3)CCC2=O)CC1 ZINC000072329728 556727382 /nfs/dbraw/zinc/72/73/82/556727382.db2.gz VSEHTELAMYWUKG-UHFFFAOYSA-N 1 1 426.433 0.566 50 0 ICAAMO CC[NH+]1CCN(C(=O)CN2N=C(c3nc(-c4ccc5c(c4)OCO5)no3)CCC2=O)CC1 ZINC000072329729 556727750 /nfs/dbraw/zinc/72/77/50/556727750.db2.gz BGAAPCKBPYKMNG-UHFFFAOYSA-N 1 1 440.460 0.956 50 0 ICAAMO CN1CCN(C(=O)CN2CC[NH+](CCC(=O)Nc3ccc4c(c3)OCCO4)CC2)CC1 ZINC000072401237 556800048 /nfs/dbraw/zinc/80/00/48/556800048.db2.gz JBPBRAUTZUAHHN-UHFFFAOYSA-N 1 1 431.537 0.178 50 0 ICAAMO O=C(CC[NH+]1CCN(CC(=O)N2CCCC2)CC1)Nc1ccc(Cn2cncn2)cc1 ZINC000072403354 556823089 /nfs/dbraw/zinc/82/30/89/556823089.db2.gz IWXYHEJQMRUDAM-UHFFFAOYSA-N 1 1 425.537 0.895 50 0 ICAAMO CC[NH+]1CCN(C(=O)CCc2cc(S(=O)(=O)N3CCOCC3)ccc2OC)CC1 ZINC000072437874 556973004 /nfs/dbraw/zinc/97/30/04/556973004.db2.gz RYBNLLZXNXHQDW-UHFFFAOYSA-N 1 1 425.551 0.813 50 0 ICAAMO COc1cccc(S(=O)(=O)N2CCN(c3cc(N4CC[NH+](C)CC4)ncn3)CC2)c1 ZINC000077136063 556580138 /nfs/dbraw/zinc/58/01/38/556580138.db2.gz JRKYMWXLMHRSQQ-UHFFFAOYSA-N 1 1 432.550 0.748 50 0 ICAAMO O=C(CCCNS(=O)(=O)c1ccc2c(c1)OCCO2)OCCC[NH+]1CCOCC1 ZINC000078999931 569321859 /nfs/dbraw/zinc/32/18/59/569321859.db2.gz CFHAXZKGQIKHEN-UHFFFAOYSA-N 1 1 428.507 0.782 50 0 ICAAMO O=C(NCC[NH+](CCNC(=O)c1ccccn1)CCN1CCOCC1)c1ccccn1 ZINC000079016064 569322093 /nfs/dbraw/zinc/32/20/93/569322093.db2.gz IYBUVNFUGAVBLS-UHFFFAOYSA-N 1 1 426.521 0.271 50 0 ICAAMO Cc1nc(N2CCC[C@H](N3CCNC3=O)C2)cc(N2CCC[C@@H](N3CCNC3=O)C2)[nH+]1 ZINC000084271854 568796855 /nfs/dbraw/zinc/79/68/55/568796855.db2.gz PICIAGCMAALBPT-CALCHBBNSA-N 1 1 428.541 0.773 50 0 ICAAMO C[C@@H]1CN(c2nccn3cnnc23)C[C@@H]1C(=O)N1CCC[N@@H+](CC(=O)N2CCCC2)CC1 ZINC000084714231 568800258 /nfs/dbraw/zinc/80/02/58/568800258.db2.gz WKCSJCWATKADLL-MSOLQXFVSA-N 1 1 440.552 0.353 50 0 ICAAMO C[C@@H]1CN(c2nccn3cnnc23)C[C@@H]1C(=O)N1CCC[N@H+](CC(=O)N2CCCC2)CC1 ZINC000084714231 568800255 /nfs/dbraw/zinc/80/02/55/568800255.db2.gz WKCSJCWATKADLL-MSOLQXFVSA-N 1 1 440.552 0.353 50 0 ICAAMO C[C@H]1CN(c2nccn3cnnc23)C[C@@H]1C(=O)N1CCC[N@@H+](CC(=O)N2CCCC2)CC1 ZINC000084714233 568800295 /nfs/dbraw/zinc/80/02/95/568800295.db2.gz WKCSJCWATKADLL-ROUUACIJSA-N 1 1 440.552 0.353 50 0 ICAAMO C[C@H]1CN(c2nccn3cnnc23)C[C@@H]1C(=O)N1CCC[N@H+](CC(=O)N2CCCC2)CC1 ZINC000084714233 568800292 /nfs/dbraw/zinc/80/02/92/568800292.db2.gz WKCSJCWATKADLL-ROUUACIJSA-N 1 1 440.552 0.353 50 0 ICAAMO CCOC(=O)CNC(=O)C1CCN(C(=O)[C@@H](c2ccccc2)N2CC[NH+](C)CC2)CC1 ZINC000084793490 568801573 /nfs/dbraw/zinc/80/15/73/568801573.db2.gz QWBMZADVIAUQAO-OAQYLSRUSA-N 1 1 430.549 0.893 50 0 ICAAMO CCOC(=O)CNC(=O)C1CCN(C(=O)[C@H](c2ccccc2)N2CC[NH+](C)CC2)CC1 ZINC000084793493 568801566 /nfs/dbraw/zinc/80/15/66/568801566.db2.gz QWBMZADVIAUQAO-NRFANRHFSA-N 1 1 430.549 0.893 50 0 ICAAMO Cn1c(C[N@H+]2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)cc(=O)c(O)c1CN1CCOCC1 ZINC000085877433 568838326 /nfs/dbraw/zinc/83/83/26/568838326.db2.gz QRXRUVLSCRTADO-SJORKVTESA-N 1 1 426.517 0.704 50 0 biogenic ICAAMO COc1ncccc1CNC(=O)C(=O)Nc1ccc(OCC[NH+]2CCN(C)CC2)cc1 ZINC000089382704 568921503 /nfs/dbraw/zinc/92/15/03/568921503.db2.gz AIPAAAVLZQYODU-UHFFFAOYSA-N 1 1 427.505 0.971 50 0 ICAAMO C[C@H](C(=O)NCCc1ccc(S(N)(=O)=O)cc1)[N@H+]1CC[C@@H]2[C@H](CCC(=O)N2C2CC2)C1 ZINC000089478717 568926583 /nfs/dbraw/zinc/92/65/83/568926583.db2.gz DXZXBEFWPCTDPG-WRWLIDTKSA-N 1 1 448.589 0.857 50 0 ICAAMO CC(C)(C)OC(=O)N1CCC[C@@H]1C(=O)NC[C@@H]1CCC[N@@H+](CCN2C(=O)CNC2=O)C1 ZINC000089661994 569160760 /nfs/dbraw/zinc/16/07/60/569160760.db2.gz POZVANRBDPASHR-JKSUJKDBSA-N 1 1 437.541 0.766 50 0 ICAAMO CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)NC[C@@H]1CCC[N@@H+](CCN2C(=O)CNC2=O)C1 ZINC000089661999 569160796 /nfs/dbraw/zinc/16/07/96/569160796.db2.gz POZVANRBDPASHR-HOTGVXAUSA-N 1 1 437.541 0.766 50 0 ICAAMO CC(C)(C)OC(=O)N1CCC[C@@H]1C(=O)NC[C@H]1CCC[N@@H+](CCN2C(=O)CNC2=O)C1 ZINC000089662003 569160766 /nfs/dbraw/zinc/16/07/66/569160766.db2.gz POZVANRBDPASHR-HZPDHXFCSA-N 1 1 437.541 0.766 50 0 ICAAMO CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)NC[C@H]1CCC[N@@H+](CCN2C(=O)CNC2=O)C1 ZINC000089662007 569160853 /nfs/dbraw/zinc/16/08/53/569160853.db2.gz POZVANRBDPASHR-CVEARBPZSA-N 1 1 437.541 0.766 50 0 ICAAMO CC(C)OCC[NH+]1CCN(C(=O)CCC(=O)Nc2ccc3c(n2)n(C)c(=O)n3C)CC1 ZINC000089887874 569166690 /nfs/dbraw/zinc/16/66/90/569166690.db2.gz ABMSZNPMJVNGBE-UHFFFAOYSA-N 1 1 432.525 0.560 50 0 ICAAMO Cc1[nH+]ccn1-c1cc(N2CCN(C(=O)COc3ccc(-n4cccn4)nn3)CC2)ncn1 ZINC000090607716 568890136 /nfs/dbraw/zinc/89/01/36/568890136.db2.gz CPXYWYOPRMSSCU-UHFFFAOYSA-N 1 1 446.475 0.674 50 0 ICAAMO NC(=O)[C@@H]1Cc2ccccc2CN1CC1(C[N@H+]2Cc3ccccc3C[C@H]2C(N)=O)COC1 ZINC000095401399 569363919 /nfs/dbraw/zinc/36/39/19/569363919.db2.gz VTZBQLUIIIFGHL-VXKWHMMOSA-N 1 1 434.540 0.827 50 0 ICAAMO NC(=O)[C@@H]1Cc2ccccc2CN1CC1(C[N@@H+]2Cc3ccccc3C[C@H]2C(N)=O)COC1 ZINC000095401399 569363917 /nfs/dbraw/zinc/36/39/17/569363917.db2.gz VTZBQLUIIIFGHL-VXKWHMMOSA-N 1 1 434.540 0.827 50 0 ICAAMO C[NH+]1CCN(C(=O)Cn2ccc(NC(=O)NCc3ccc(N4CCCC4)nc3)n2)CC1 ZINC000095406033 569364563 /nfs/dbraw/zinc/36/45/63/569364563.db2.gz ZGLWRXLPKGFWSB-UHFFFAOYSA-N 1 1 426.525 0.974 50 0 ICAAMO CC[C@@H](CO)[NH+]1CCN(C(=O)c2cccc(S(=O)(=O)NC[C@@H]3CCCO3)c2)CC1 ZINC000095448253 569367639 /nfs/dbraw/zinc/36/76/39/569367639.db2.gz DNLXSJBGHSPMQV-ROUUACIJSA-N 1 1 425.551 0.673 50 0 ICAAMO CC[C@H](CO)[NH+]1CCN(C(=O)c2cccc(S(=O)(=O)NC[C@@H]3CCCO3)c2)CC1 ZINC000095448254 569367617 /nfs/dbraw/zinc/36/76/17/569367617.db2.gz DNLXSJBGHSPMQV-MSOLQXFVSA-N 1 1 425.551 0.673 50 0 ICAAMO CC[C@@H](CO)[NH+]1CCN(C(=O)c2cccc(S(=O)(=O)NC[C@H]3CCCO3)c2)CC1 ZINC000095448255 569367614 /nfs/dbraw/zinc/36/76/14/569367614.db2.gz DNLXSJBGHSPMQV-ZWKOTPCHSA-N 1 1 425.551 0.673 50 0 ICAAMO CC[C@H](CO)[NH+]1CCN(C(=O)c2cccc(S(=O)(=O)NC[C@H]3CCCO3)c2)CC1 ZINC000095448256 569367635 /nfs/dbraw/zinc/36/76/35/569367635.db2.gz DNLXSJBGHSPMQV-QZTJIDSGSA-N 1 1 425.551 0.673 50 0 ICAAMO O=S(=O)([C@@H]1CCS(=O)(=O)C1)N1CCN([C@H]2CC[N@@H+](Cc3ccccc3)C2)CC1 ZINC000095457053 569368966 /nfs/dbraw/zinc/36/89/66/569368966.db2.gz YGCAFYIFNHUXSA-RBUKOAKNSA-N 1 1 427.592 0.395 50 0 ICAAMO O=S(=O)([C@@H]1CCS(=O)(=O)C1)N1CCN([C@@H]2CC[N@@H+](Cc3ccccc3)C2)CC1 ZINC000095457054 569368908 /nfs/dbraw/zinc/36/89/08/569368908.db2.gz YGCAFYIFNHUXSA-RTBURBONSA-N 1 1 427.592 0.395 50 0 ICAAMO Cn1c(C[N@H+]2CCc3ccccc3C2)cc(=O)c(O)c1CN1CCN(S(C)(=O)=O)CC1 ZINC000095476400 569373014 /nfs/dbraw/zinc/37/30/14/569373014.db2.gz UEYXUSSKFCNNKX-UHFFFAOYSA-N 1 1 446.573 0.726 50 0 ICAAMO Cn1c(C[N@@H+]2CCc3ccccc3C2)cc(=O)c(O)c1CN1CCN(S(C)(=O)=O)CC1 ZINC000095476400 569373012 /nfs/dbraw/zinc/37/30/12/569373012.db2.gz UEYXUSSKFCNNKX-UHFFFAOYSA-N 1 1 446.573 0.726 50 0 ICAAMO COCC[NH+]1CCN(C(=O)CN2CC3=C(C2=O)[C@@H](c2ccc(C)cc2)NC(=O)N3C)CC1 ZINC000096281948 569390139 /nfs/dbraw/zinc/39/01/39/569390139.db2.gz WUXHBHFKGWVIFP-OAQYLSRUSA-N 1 1 441.532 0.578 50 0 ICAAMO COCC[NH+]1CCN(C(=O)CN2CC3=C(C2=O)[C@H](c2ccc(C)cc2)NC(=O)N3C)CC1 ZINC000096281949 569390167 /nfs/dbraw/zinc/39/01/67/569390167.db2.gz WUXHBHFKGWVIFP-NRFANRHFSA-N 1 1 441.532 0.578 50 0 ICAAMO O=C1C[C@@H](N2CC[NH+](CCO)CC2)C(=O)N1c1ccc(I)cc1 ZINC000096300831 557194646 /nfs/dbraw/zinc/19/46/46/557194646.db2.gz FCIPFAHPXFIZEJ-CQSZACIVSA-N 1 1 429.258 0.533 50 0 ICAAMO CCOC(=O)c1ccc(N2C(=O)C[C@@H]([NH2+]Cc3ccc(S(N)(=O)=O)cc3)C2=O)cc1 ZINC000100632651 557266970 /nfs/dbraw/zinc/26/69/70/557266970.db2.gz QCNUSYGMVANURL-QGZVFWFLSA-N 1 1 431.470 0.932 50 0 ICAAMO O=C1C[C@@H](N2CC[NH+](CCOCCO)CC2)C(=O)N1c1ccc(Br)cc1 ZINC000100778491 557455352 /nfs/dbraw/zinc/45/53/52/557455352.db2.gz RPBUMLLUEFBLPY-MRXNPFEDSA-N 1 1 426.311 0.708 50 0 ICAAMO CC[C@H](C)N1C(=O)[C@@H]2[C@H](C1=O)[C@H](CC(N)=O)[NH2+][C@]21c2cc(Br)ccc2NC1=O ZINC000102856009 557398199 /nfs/dbraw/zinc/39/81/99/557398199.db2.gz AKGKVHNQYDQQTE-FIUHSTACSA-N 1 1 449.305 0.843 50 0 ICAAMO COCCN1C(=O)[C@@H]2[C@H](C1=O)[C@H]([C@H](C)O)[NH2+][C@@]21C(=O)Nc2ccc(Br)cc21 ZINC000105352359 557495656 /nfs/dbraw/zinc/49/56/56/557495656.db2.gz SYBQALHEBYPZNF-UZLLUDBASA-N 1 1 438.278 0.197 50 0 ICAAMO O=S(=O)([C@H]1CCS(=O)(=O)C1)N1CCN([C@@H]2CC[N@@H+](Cc3ccccc3)C2)CC1 ZINC000108157254 557541606 /nfs/dbraw/zinc/54/16/06/557541606.db2.gz YGCAFYIFNHUXSA-MOPGFXCFSA-N 1 1 427.592 0.395 50 0 ICAAMO O=S(=O)([C@H]1CCS(=O)(=O)C1)N1CCN([C@H]2CC[N@@H+](Cc3ccccc3)C2)CC1 ZINC000108157258 557541711 /nfs/dbraw/zinc/54/17/11/557541711.db2.gz YGCAFYIFNHUXSA-OALUTQOASA-N 1 1 427.592 0.395 50 0 ICAAMO COc1ccc2c(c1)N1CC[N@H+](CC(=O)N3CCOCC3)C[C@@H]1[C@@H](C(=O)NCC1CC1)C2 ZINC000169677441 568989737 /nfs/dbraw/zinc/98/97/37/568989737.db2.gz YECCQGAUJFRCSO-RBBKRZOGSA-N 1 1 442.560 0.743 50 0 ICAAMO COc1ccc2c(c1)N1CC[N@@H+](CC(=O)N3CCOCC3)C[C@@H]1[C@@H](C(=O)NCC1CC1)C2 ZINC000169677441 568989735 /nfs/dbraw/zinc/98/97/35/568989735.db2.gz YECCQGAUJFRCSO-RBBKRZOGSA-N 1 1 442.560 0.743 50 0 ICAAMO COc1ccc2c(c1)N1CC[N@H+](CC(=O)N3CCOCC3)C[C@@H]1[C@@H](C(=O)NC1CC1)C2 ZINC000169677445 568989731 /nfs/dbraw/zinc/98/97/31/568989731.db2.gz VEHPQOOHAVCFHD-PZJWPPBQSA-N 1 1 428.533 0.496 50 0 ICAAMO COc1ccc2c(c1)N1CC[N@@H+](CC(=O)N3CCOCC3)C[C@@H]1[C@@H](C(=O)NC1CC1)C2 ZINC000169677445 568989729 /nfs/dbraw/zinc/98/97/29/568989729.db2.gz VEHPQOOHAVCFHD-PZJWPPBQSA-N 1 1 428.533 0.496 50 0 ICAAMO C[C@@H](O)C[N@H+]1CCN(CC(=O)NCC(=O)Nc2ccccc2Br)[C@H](C)C1 ZINC000170601552 569142970 /nfs/dbraw/zinc/14/29/70/569142970.db2.gz MXPDMAFRAZGIJM-ZIAGYGMSSA-N 1 1 427.343 0.891 50 0 ICAAMO C[C@@H](O)C[N@H+]1CCN(CC(=O)NCC(=O)Nc2ccccc2Br)[C@@H](C)C1 ZINC000170601553 569142984 /nfs/dbraw/zinc/14/29/84/569142984.db2.gz MXPDMAFRAZGIJM-UONOGXRCSA-N 1 1 427.343 0.891 50 0 ICAAMO C[C@@H](O)C[N@H+]1CCN(CCOc2ccc(S(=O)(=O)N3CCOCC3)cc2)[C@H](C)C1 ZINC000170601556 569142977 /nfs/dbraw/zinc/14/29/77/569142977.db2.gz OQSMBNGTVVLSAD-QZTJIDSGSA-N 1 1 427.567 0.473 50 0 ICAAMO C[C@@H](O)C[N@H+]1CCN(CCOc2ccc(S(=O)(=O)N3CCOCC3)cc2)[C@@H](C)C1 ZINC000170601557 569142963 /nfs/dbraw/zinc/14/29/63/569142963.db2.gz OQSMBNGTVVLSAD-ZWKOTPCHSA-N 1 1 427.567 0.473 50 0 ICAAMO C[C@@H]1CN(C(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)CC[N@H+]1CC(C)(C)O ZINC000170602678 569143461 /nfs/dbraw/zinc/14/34/61/569143461.db2.gz FLJHKZIOTXTMKN-MRXNPFEDSA-N 1 1 425.551 0.625 50 0 ICAAMO C[C@H]1CN(C(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)CC[N@H+]1CC(C)(C)O ZINC000170602679 569143464 /nfs/dbraw/zinc/14/34/64/569143464.db2.gz FLJHKZIOTXTMKN-INIZCTEOSA-N 1 1 425.551 0.625 50 0 ICAAMO COCCN1CCN(c2cc(N3CC[N@@H+](CCOC)[C@H](C)C3)nc3ncnn32)C[C@H]1C ZINC000170603428 569143523 /nfs/dbraw/zinc/14/35/23/569143523.db2.gz JPBRSGPAYPOPQV-QZTJIDSGSA-N 1 1 432.573 0.438 50 0 ICAAMO COCCN1CCN(c2cc(N3CC[N@H+](CCOC)[C@H](C)C3)nc3ncnn32)C[C@H]1C ZINC000170603428 569143521 /nfs/dbraw/zinc/14/35/21/569143521.db2.gz JPBRSGPAYPOPQV-QZTJIDSGSA-N 1 1 432.573 0.438 50 0 ICAAMO COCCN1CCN(c2cc(N3CC[N@@H+](CCOC)[C@@H](C)C3)nc3ncnn32)C[C@H]1C ZINC000170603429 569143561 /nfs/dbraw/zinc/14/35/61/569143561.db2.gz JPBRSGPAYPOPQV-ZWKOTPCHSA-N 1 1 432.573 0.438 50 0 ICAAMO COCCN1CCN(c2cc(N3CC[N@H+](CCOC)[C@@H](C)C3)nc3ncnn32)C[C@H]1C ZINC000170603429 569143559 /nfs/dbraw/zinc/14/35/59/569143559.db2.gz JPBRSGPAYPOPQV-ZWKOTPCHSA-N 1 1 432.573 0.438 50 0 ICAAMO COC(=O)c1cc(Br)c(CN2CC[NH+](CCN3C(=O)CCC3=O)CC2)n1C ZINC000170607034 569144058 /nfs/dbraw/zinc/14/40/58/569144058.db2.gz AHXKAXUYKCGGLI-UHFFFAOYSA-N 1 1 441.326 0.841 50 0 ICAAMO Cc1ccc(OC[C@@H](O)Cn2c(N3CC[NH+](C)CC3)nc3c2c(=O)[nH]c(=O)n3C)cc1C ZINC000170624418 569148152 /nfs/dbraw/zinc/14/81/52/569148152.db2.gz HEXBAUWAXDXYLJ-INIZCTEOSA-N 1 1 442.520 0.232 50 0 ICAAMO Cc1ccc(OC[C@H](O)Cn2c(N3CC[NH+](C)CC3)nc3c2c(=O)[nH]c(=O)n3C)cc1C ZINC000170624419 569148177 /nfs/dbraw/zinc/14/81/77/569148177.db2.gz HEXBAUWAXDXYLJ-MRXNPFEDSA-N 1 1 442.520 0.232 50 0 ICAAMO Cn1c2nc(N3CC[NH+](C)CC3)n(C[C@@H](O)COc3ccccc3Cl)c2c(=O)[nH]c1=O ZINC000170624429 569148181 /nfs/dbraw/zinc/14/81/81/569148181.db2.gz QAIFMWAITJIBMT-CYBMUJFWSA-N 1 1 448.911 0.268 50 0 ICAAMO Cn1c2nc(N3CC[NH+](C)CC3)n(C[C@H](O)COc3ccccc3Cl)c2c(=O)[nH]c1=O ZINC000170624430 569148100 /nfs/dbraw/zinc/14/81/00/569148100.db2.gz QAIFMWAITJIBMT-ZDUSSCGKSA-N 1 1 448.911 0.268 50 0 ICAAMO COCCN1CCN(c2cc(N3CC[N@@H+](CCOC)[C@@H](C)C3)nc3ncnn32)C[C@@H]1C ZINC000221922649 557328327 /nfs/dbraw/zinc/32/83/27/557328327.db2.gz JPBRSGPAYPOPQV-ROUUACIJSA-N 1 1 432.573 0.438 50 0 ICAAMO COCCN1CCN(c2cc(N3CC[N@H+](CCOC)[C@@H](C)C3)nc3ncnn32)C[C@@H]1C ZINC000221922649 557328324 /nfs/dbraw/zinc/32/83/24/557328324.db2.gz JPBRSGPAYPOPQV-ROUUACIJSA-N 1 1 432.573 0.438 50 0 ICAAMO C[C@H](O)C[N@H+]1CCN(CC(=O)NCC(=O)Nc2ccccc2Br)[C@H](C)C1 ZINC000225392416 568885333 /nfs/dbraw/zinc/88/53/33/568885333.db2.gz MXPDMAFRAZGIJM-KGLIPLIRSA-N 1 1 427.343 0.891 50 0 ICAAMO C[C@H](O)C[N@H+]1CCN(CCOc2ccc(S(=O)(=O)N3CCOCC3)cc2)[C@H](C)C1 ZINC000225392474 557718147 /nfs/dbraw/zinc/71/81/47/557718147.db2.gz OQSMBNGTVVLSAD-MSOLQXFVSA-N 1 1 427.567 0.473 50 0 ICAAMO C[N@H+]1CCN(CCNC(=O)c2ccc(S(=O)(=O)NC[C@@H]3CCCO3)cc2)CC1(C)C ZINC000225671378 557760713 /nfs/dbraw/zinc/76/07/13/557760713.db2.gz MMEMJJSUVFOPQG-SFHVURJKSA-N 1 1 438.594 0.900 50 0 ICAAMO COCCNS(=O)(=O)c1cccc(C(=O)N2CCC[C@H](C[NH+]3CCOCC3)C2)c1 ZINC000225764360 557774322 /nfs/dbraw/zinc/77/43/22/557774322.db2.gz MLLWINDKRGMHMF-QGZVFWFLSA-N 1 1 425.551 0.796 50 0 ICAAMO NC(=O)C[C@@H]1[NH2+][C@]2(C(=O)Nc3c2cccc3Cl)[C@@H]2C(=O)N(C[C@@H]3CCCO3)C(=O)[C@H]21 ZINC000229656921 569461115 /nfs/dbraw/zinc/46/11/15/569461115.db2.gz SKXPXFPKMWAWBT-IANYREEBSA-N 1 1 432.864 0.115 50 0 ICAAMO C[C@@H]1CCc2c(sc3nc(CN4CCOCC4)nc(N4CC[NH2+][C@@H](C(N)=O)C4)c32)C1 ZINC000229768481 568887033 /nfs/dbraw/zinc/88/70/33/568887033.db2.gz FVZRBYHYKNLGAF-UKRRQHHQSA-N 1 1 430.578 0.912 50 0 ICAAMO C[C@H]1CCc2c(sc3nc(CN4CCOCC4)nc(N4CC[NH2+][C@@H](C(N)=O)C4)c32)C1 ZINC000229768487 568887046 /nfs/dbraw/zinc/88/70/46/568887046.db2.gz FVZRBYHYKNLGAF-DZGCQCFKSA-N 1 1 430.578 0.912 50 0 ICAAMO C[N@H+]1CCCN(c2ccc(CNC(=O)C3=NN(c4ccccc4)[C@@H](C(N)=O)C3)cn2)CC1 ZINC000229834694 568887156 /nfs/dbraw/zinc/88/71/56/568887156.db2.gz JHHMWDYNKFLFOC-HXUWFJFHSA-N 1 1 435.532 0.960 50 0 ICAAMO COCCN1C(=O)[C@@H]2[C@H](C1=O)[C@H]([C@@H](C)O)[NH2+][C@@]21C(=O)Nc2ccc(Br)cc21 ZINC000229896216 557833525 /nfs/dbraw/zinc/83/35/25/557833525.db2.gz SYBQALHEBYPZNF-CNJNCWCRSA-N 1 1 438.278 0.197 50 0 ICAAMO C[C@H](C(=O)NCCc1ccc(S(N)(=O)=O)cc1)[N@H+]1CC[C@@H]2[C@@H](CCC(=O)N2C2CC2)C1 ZINC000229979156 557834755 /nfs/dbraw/zinc/83/47/55/557834755.db2.gz DXZXBEFWPCTDPG-OXFYSEKESA-N 1 1 448.589 0.857 50 0 ICAAMO COc1ccc2c(c1)N1CC[N@H+](CC(=O)N3CCOCC3)C[C@H]1[C@@H](C(=O)NC1CC1)C2 ZINC000230129085 569438901 /nfs/dbraw/zinc/43/89/01/569438901.db2.gz VEHPQOOHAVCFHD-FPOVZHCZSA-N 1 1 428.533 0.496 50 0 ICAAMO COc1ccc2c(c1)N1CC[N@@H+](CC(=O)N3CCOCC3)C[C@H]1[C@@H](C(=O)NC1CC1)C2 ZINC000230129085 569438900 /nfs/dbraw/zinc/43/89/00/569438900.db2.gz VEHPQOOHAVCFHD-FPOVZHCZSA-N 1 1 428.533 0.496 50 0 ICAAMO COc1ccc2c(c1)N1CC[N@H+](CC(=O)N3CCOCC3)C[C@H]1[C@H](C(=O)NC1CC1)C2 ZINC000230129089 569438863 /nfs/dbraw/zinc/43/88/63/569438863.db2.gz VEHPQOOHAVCFHD-CTNGQTDRSA-N 1 1 428.533 0.496 50 0 ICAAMO COc1ccc2c(c1)N1CC[N@@H+](CC(=O)N3CCOCC3)C[C@H]1[C@H](C(=O)NC1CC1)C2 ZINC000230129089 569438862 /nfs/dbraw/zinc/43/88/62/569438862.db2.gz VEHPQOOHAVCFHD-CTNGQTDRSA-N 1 1 428.533 0.496 50 0 ICAAMO COc1ccc2c(c1)N1CC[N@H+](CC(=O)N3CCOCC3)C[C@H]1[C@@H](C(=O)NCC1CC1)C2 ZINC000230129286 569438857 /nfs/dbraw/zinc/43/88/57/569438857.db2.gz YECCQGAUJFRCSO-UNMCSNQZSA-N 1 1 442.560 0.743 50 0 ICAAMO COc1ccc2c(c1)N1CC[N@@H+](CC(=O)N3CCOCC3)C[C@H]1[C@@H](C(=O)NCC1CC1)C2 ZINC000230129286 569438856 /nfs/dbraw/zinc/43/88/56/569438856.db2.gz YECCQGAUJFRCSO-UNMCSNQZSA-N 1 1 442.560 0.743 50 0 ICAAMO COc1ccc2c(c1)N1CC[N@H+](CC(=O)N3CCOCC3)C[C@H]1[C@H](C(=O)NCC1CC1)C2 ZINC000230129291 569438912 /nfs/dbraw/zinc/43/89/12/569438912.db2.gz YECCQGAUJFRCSO-IRLDBZIGSA-N 1 1 442.560 0.743 50 0 ICAAMO COc1ccc2c(c1)N1CC[N@@H+](CC(=O)N3CCOCC3)C[C@H]1[C@H](C(=O)NCC1CC1)C2 ZINC000230129291 569438911 /nfs/dbraw/zinc/43/89/11/569438911.db2.gz YECCQGAUJFRCSO-IRLDBZIGSA-N 1 1 442.560 0.743 50 0 ICAAMO C[C@H](O)C[N@H+]1CCN(CC(=O)NCC(=O)Nc2ccccc2Br)[C@@H](C)C1 ZINC000230242916 569440427 /nfs/dbraw/zinc/44/04/27/569440427.db2.gz MXPDMAFRAZGIJM-KBPBESRZSA-N 1 1 427.343 0.891 50 0 ICAAMO COCCN1CCN(c2cc(N3CC[N@@H+](CCOC)[C@H](C)C3)nc3ncnn32)C[C@@H]1C ZINC000241135402 568912235 /nfs/dbraw/zinc/91/22/35/568912235.db2.gz JPBRSGPAYPOPQV-MSOLQXFVSA-N 1 1 432.573 0.438 50 0 ICAAMO COCCN1CCN(c2cc(N3CC[N@H+](CCOC)[C@H](C)C3)nc3ncnn32)C[C@@H]1C ZINC000241135402 568912233 /nfs/dbraw/zinc/91/22/33/568912233.db2.gz JPBRSGPAYPOPQV-MSOLQXFVSA-N 1 1 432.573 0.438 50 0 ICAAMO C[N@H+]1CCN(CCNC(=O)c2ccc(S(=O)(=O)NC[C@H]3CCCO3)cc2)CC1(C)C ZINC000241371288 557846398 /nfs/dbraw/zinc/84/63/98/557846398.db2.gz MMEMJJSUVFOPQG-GOSISDBHSA-N 1 1 438.594 0.900 50 0 ICAAMO C[NH+]1CCN(C(=O)CNC(=O)[C@H]2CC[C@H](CNS(=O)(=O)c3ccccc3)CC2)CC1 ZINC000245255058 568913618 /nfs/dbraw/zinc/91/36/18/568913618.db2.gz FECKGFUNQBTNPX-IYARVYRRSA-N 1 1 436.578 0.662 50 0 ICAAMO NC(=O)C[C@@H]1[NH2+][C@]2(C(=O)Nc3c2cccc3Cl)[C@@H]2C(=O)N(C[C@H]3CCCO3)C(=O)[C@H]21 ZINC000247750739 557213715 /nfs/dbraw/zinc/21/37/15/557213715.db2.gz SKXPXFPKMWAWBT-DUUMQPLQSA-N 1 1 432.864 0.115 50 0 ICAAMO NC(=O)C[C@@H]1[NH2+][C@]2(C(=O)Nc3c2cccc3Cl)[C@@H]2C(=O)N(C[C@H]3CCCO3)C(=O)[C@@H]21 ZINC000247750740 557213915 /nfs/dbraw/zinc/21/39/15/557213915.db2.gz SKXPXFPKMWAWBT-GUAMHLNOSA-N 1 1 432.864 0.115 50 0 ICAAMO CC[C@H](C)N1C(=O)[C@@H]2[C@H](CC(N)=O)[NH2+][C@]3(c4cc(Br)ccc4NC3=O)[C@H]2C1=O ZINC000248204873 556676212 /nfs/dbraw/zinc/67/62/12/556676212.db2.gz AKGKVHNQYDQQTE-FHZIWLNPSA-N 1 1 449.305 0.843 50 0 ICAAMO CC[C@H](C)N1C(=O)[C@@H]2[C@H](CC(N)=O)[NH2+][C@@]3(c4cc(Br)ccc4NC3=O)[C@H]2C1=O ZINC000248204875 556676247 /nfs/dbraw/zinc/67/62/47/556676247.db2.gz AKGKVHNQYDQQTE-SVIPLAEKSA-N 1 1 449.305 0.843 50 0 ICAAMO C[C@H](O)C[N@H+]1CCN(CCOc2ccc(S(=O)(=O)N3CCOCC3)cc2)[C@@H](C)C1 ZINC000252515935 569189224 /nfs/dbraw/zinc/18/92/24/569189224.db2.gz OQSMBNGTVVLSAD-ROUUACIJSA-N 1 1 427.567 0.473 50 0 ICAAMO C[C@H](C(=O)NCCc1ccc(S(N)(=O)=O)cc1)[N@H+]1CC[C@H]2[C@H](CCC(=O)N2C2CC2)C1 ZINC000252517292 569189347 /nfs/dbraw/zinc/18/93/47/569189347.db2.gz DXZXBEFWPCTDPG-MDYRTPRTSA-N 1 1 448.589 0.857 50 0 ICAAMO C[C@H](C(=O)NCCc1ccc(S(N)(=O)=O)cc1)[N@H+]1CC[C@H]2[C@@H](CCC(=O)N2C2CC2)C1 ZINC000252517293 569189343 /nfs/dbraw/zinc/18/93/43/569189343.db2.gz DXZXBEFWPCTDPG-SYNHAJSKSA-N 1 1 448.589 0.857 50 0 ICAAMO C[C@@H]1CN(c2nccn3cnnc23)C[C@H]1C(=O)N1CCC[N@@H+](CC(=O)N2CCCC2)CC1 ZINC000252517974 569189305 /nfs/dbraw/zinc/18/93/05/569189305.db2.gz WKCSJCWATKADLL-QZTJIDSGSA-N 1 1 440.552 0.353 50 0 ICAAMO C[C@@H]1CN(c2nccn3cnnc23)C[C@H]1C(=O)N1CCC[N@H+](CC(=O)N2CCCC2)CC1 ZINC000252517974 569189304 /nfs/dbraw/zinc/18/93/04/569189304.db2.gz WKCSJCWATKADLL-QZTJIDSGSA-N 1 1 440.552 0.353 50 0 ICAAMO C[C@H]1CN(c2nccn3cnnc23)C[C@H]1C(=O)N1CCC[N@@H+](CC(=O)N2CCCC2)CC1 ZINC000252517975 569189341 /nfs/dbraw/zinc/18/93/41/569189341.db2.gz WKCSJCWATKADLL-ZWKOTPCHSA-N 1 1 440.552 0.353 50 0 ICAAMO C[C@H]1CN(c2nccn3cnnc23)C[C@H]1C(=O)N1CCC[N@H+](CC(=O)N2CCCC2)CC1 ZINC000252517975 569189340 /nfs/dbraw/zinc/18/93/40/569189340.db2.gz WKCSJCWATKADLL-ZWKOTPCHSA-N 1 1 440.552 0.353 50 0 ICAAMO O=C(CCn1c(=O)[nH]c2ccccc2c1=O)NCC[N@H+]1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2 ZINC000524729600 568904018 /nfs/dbraw/zinc/90/40/18/568904018.db2.gz ZZWMCDBKMJLLQY-SJORKVTESA-N 1 1 449.511 0.889 50 0 biogenic ICAAMO CN(C[C@@H]1CCC[N@H+]2CCCC[C@H]12)C(=O)CNC(=O)Cn1nnc2ccccc2c1=O ZINC000524729807 568903872 /nfs/dbraw/zinc/90/38/72/568903872.db2.gz JUGRERMLNWYJNG-QFBILLFUSA-N 1 1 426.521 0.631 50 0 biogenic ICAAMO O=C(Cn1c(=O)[nH]c2ccccc2c1=O)NCC[N@H+]1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2 ZINC000524730645 569126084 /nfs/dbraw/zinc/12/60/84/569126084.db2.gz QUHASTZWWUMLFV-CVEARBPZSA-N 1 1 435.484 0.499 50 0 biogenic ICAAMO COc1ccc2nnc(CCC(=O)NCC[N@H+]3C[C@H]4C[C@@H](C3)c3cccc(=O)n3C4)n2n1 ZINC000524732251 569126738 /nfs/dbraw/zinc/12/67/38/569126738.db2.gz WADHFAMXLNWJRR-CVEARBPZSA-N 1 1 437.504 0.463 50 0 biogenic ICAAMO CN(C)S(=O)(=O)Nc1ccc(S(=O)(=O)NCCC[N@H+]2CCC[C@H](CO)C2)cc1 ZINC000670457211 569458800 /nfs/dbraw/zinc/45/88/00/569458800.db2.gz HILPOJJVJIVFMK-HNNXBMFYSA-N 1 1 434.584 0.278 50 0 ICAAMO CN(C)S(=O)(=O)Nc1ccc(S(=O)(=O)NCCC[N@H+]2CCC[C@@H](CO)C2)cc1 ZINC000670457214 569458742 /nfs/dbraw/zinc/45/87/42/569458742.db2.gz HILPOJJVJIVFMK-OAHLLOKOSA-N 1 1 434.584 0.278 50 0 ICAAMO CN(C)S(=O)(=O)C[C@@H]1C[N@@H+](Cc2cc3ccccc3nc2N2CCOCC2)C[C@@H]1O ZINC001529105207 1071324146 /nfs/dbraw/zinc/32/41/46/1071324146.db2.gz YFRIWEQKTMIHBC-ICSRJNTNSA-N 1 1 434.562 0.756 50 0 ICAAMO