smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCOC(=O)c1ccc(N2C(=O)C[C@H]([NH2+]CCc3ccc(S(N)(=O)=O)cc3)C2=O)cc1 ZINC000000855229 555571097 /nfs/dbraw/zinc/57/10/97/555571097.db2.gz PAZZQJRWMALTAX-SFHVURJKSA-N 1 0 445.497 0.975 50 0 ICAARO CC[NH+]1CCN(c2nc3c(c(=O)n(C)c(=O)n3C)n2CCSc2nccc(C)n2)CC1 ZINC000002236449 562926586 /nfs/dbraw/zinc/92/65/86/562926586.db2.gz QFFZKCRPLSADBN-UHFFFAOYSA-N 1 0 444.565 0.466 50 0 ICAARO CC[NH+]1CCN(c2nc3c(c(=O)n(C)c(=O)n3C)n2CCSc2ncccn2)CC1 ZINC000002428424 562927605 /nfs/dbraw/zinc/92/76/05/562927605.db2.gz UFYFPWWBDMUEKK-UHFFFAOYSA-N 1 0 430.538 0.158 50 0 ICAARO NC(=O)C1([NH+]2CCCCC2)CCN(C(=O)CCCn2c(=O)[nH]c3ccsc3c2=O)CC1 ZINC000002601709 562928297 /nfs/dbraw/zinc/92/82/97/562928297.db2.gz NMAWGEXAOBMXFJ-UHFFFAOYSA-N 1 0 447.561 0.864 50 0 ICAARO NC(=O)C1([NH+]2CCCCC2)CCN(C(=O)CCCn2c(=O)[nH]c3ccccc3c2=O)CC1 ZINC000002952203 556151608 /nfs/dbraw/zinc/15/16/08/556151608.db2.gz AQSFEDGJKUNKBP-UHFFFAOYSA-N 1 0 441.532 0.802 50 0 ICAARO Cc1cc(C)c(S(=O)(=O)N2CCCO[C@H]2CNC(=O)C(=O)NCC[NH+](C)C)c(C)c1 ZINC000003017114 556158540 /nfs/dbraw/zinc/15/85/40/556158540.db2.gz XUPNVRVNTQOHLU-KRWDZBQOSA-N 1 0 440.566 0.143 50 0 ICAARO Cc1cc(C)c(S(=O)(=O)N2CCCO[C@@H]2CNC(=O)C(=O)NCC[NH+](C)C)c(C)c1 ZINC000003017117 556158591 /nfs/dbraw/zinc/15/85/91/556158591.db2.gz XUPNVRVNTQOHLU-QGZVFWFLSA-N 1 0 440.566 0.143 50 0 ICAARO CC[NH+]1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2CCCSc2ncccn2)CC1 ZINC000004039198 562941195 /nfs/dbraw/zinc/94/11/95/562941195.db2.gz GXGXNDWVJSEHQZ-UHFFFAOYSA-N 1 0 430.538 0.538 50 0 ICAARO Cn1c2nc(NCC[NH+](C)C)n(C[C@H](O)COc3ccc(Cl)cc3)c2c(=O)[nH]c1=O ZINC000004102499 555962530 /nfs/dbraw/zinc/96/25/30/555962530.db2.gz LQQXJUVZDIYRQI-ZDUSSCGKSA-N 1 0 436.900 0.490 50 0 ICAARO Cn1c2nc(NCC[NH+](C)C)n(C[C@@H](O)COc3ccc(Cl)cc3)c2c(=O)[nH]c1=O ZINC000004102500 555962622 /nfs/dbraw/zinc/96/26/22/555962622.db2.gz LQQXJUVZDIYRQI-CYBMUJFWSA-N 1 0 436.900 0.490 50 0 ICAARO COC(=O)c1ccc(N2C(=O)C[C@@H](N3CCC(C(N)=O)([NH+]4CCCCC4)CC3)C2=O)cc1 ZINC000004177118 555973760 /nfs/dbraw/zinc/97/37/60/555973760.db2.gz ZYEJBPXVLNHPMM-GOSISDBHSA-N 1 0 442.516 0.911 50 0 ICAARO COCCn1c(N2CC[NH+](CCCc3ccccc3)CC2)nc2c1c(=O)[nH]c(=O)n2C ZINC000004316557 555986230 /nfs/dbraw/zinc/98/62/30/555986230.db2.gz SIFBSTUDNGBGPD-UHFFFAOYSA-N 1 0 426.521 0.825 50 0 ICAARO CCOCCn1c(N2CC[NH+](CCc3ccccc3)CC2)nc2c1c(=O)[nH]c(=O)n2C ZINC000004316562 569462003 /nfs/dbraw/zinc/46/20/03/569462003.db2.gz OYGLCBSIBXEDNW-UHFFFAOYSA-N 1 0 426.521 0.825 50 0 ICAARO COc1ccc(S(=O)(=O)N2CCC[C@H]2CNC(=O)C(=O)NCCC[NH+](C)C)cc1 ZINC000004569402 556523971 /nfs/dbraw/zinc/52/39/71/556523971.db2.gz XVKBHSSMGRXZFR-HNNXBMFYSA-N 1 0 426.539 0.032 50 0 ICAARO COc1ccc(S(=O)(=O)N2CCC[C@@H]2CNC(=O)C(=O)NCCC[NH+](C)C)cc1 ZINC000004569403 556523970 /nfs/dbraw/zinc/52/39/70/556523970.db2.gz XVKBHSSMGRXZFR-OAHLLOKOSA-N 1 0 426.539 0.032 50 0 ICAARO C[NH+](C)CCNC(=O)CNC(=S)N(CCCN1CCOCC1)Cc1cccs1 ZINC000004672381 556869784 /nfs/dbraw/zinc/86/97/84/556869784.db2.gz ZEFNKHRPWNIWRV-UHFFFAOYSA-N 1 0 427.640 0.825 50 0 ICAARO Cc1ccccc1OC[C@H](O)Cn1c(NCC[NH+](C)C)nc2c1c(=O)n(C)c(=O)n2C ZINC000005356501 556047587 /nfs/dbraw/zinc/04/75/87/556047587.db2.gz HDTFOVNDAVOWAY-OAHLLOKOSA-N 1 0 430.509 0.156 50 0 ICAARO Cc1ccccc1OC[C@@H](O)Cn1c(NCC[NH+](C)C)nc2c1c(=O)n(C)c(=O)n2C ZINC000005356506 556047688 /nfs/dbraw/zinc/04/76/88/556047688.db2.gz HDTFOVNDAVOWAY-HNNXBMFYSA-N 1 0 430.509 0.156 50 0 ICAARO CCN(CC)c1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)C[NH2+]CCOC ZINC000005692105 557255569 /nfs/dbraw/zinc/25/55/69/557255569.db2.gz JCMGENMDMDWCEX-UHFFFAOYSA-N 1 0 428.555 0.728 50 0 ICAARO CC(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](C=O)CCCNC(N)=[NH2+] ZINC000005765813 556065100 /nfs/dbraw/zinc/06/51/00/556065100.db2.gz GDBQQVLCIARPGH-BRWVUGGUSA-N 1 0 426.562 0.015 50 0 ICAARO COC(=O)c1ccc(N2C(=O)C[C@H]([NH2+]CCc3ccc(S(N)(=O)=O)cc3)C2=O)cc1 ZINC000006172793 556079279 /nfs/dbraw/zinc/07/92/79/556079279.db2.gz LCQGYLNDPZADMN-KRWDZBQOSA-N 1 0 431.470 0.585 50 0 ICAARO Cc1cn2c(nc3c2c(=O)n(C)c(=O)n3C)n1CC[NH+]1CCN(c2ccc(F)cc2)CC1 ZINC000008706245 569470473 /nfs/dbraw/zinc/47/04/73/569470473.db2.gz VSDNAQLGKYJDGT-UHFFFAOYSA-N 1 0 439.495 0.956 50 0 ICAARO CCNC(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CC[NH+](CC)CC1 ZINC000008720758 132291777 /nfs/dbraw/zinc/29/17/77/132291777.db2.gz HCQBSWRBZOICFB-UHFFFAOYSA-N 1 0 425.555 0.991 50 0 ICAARO COc1ccc([C@H](CNC(=O)Cn2c(=O)c3c(ncn3C)n(C)c2=O)[NH+]2CCCC2)cc1 ZINC000008895047 569483736 /nfs/dbraw/zinc/48/37/36/569483736.db2.gz PHEVIJIHHKZTPB-KRWDZBQOSA-N 1 0 440.504 0.396 50 0 ICAARO COc1ccc([C@@H](CNC(=O)Cn2c(=O)c3c(ncn3C)n(C)c2=O)[NH+]2CCCC2)cc1 ZINC000008895053 569483733 /nfs/dbraw/zinc/48/37/33/569483733.db2.gz PHEVIJIHHKZTPB-QGZVFWFLSA-N 1 0 440.504 0.396 50 0 ICAARO CC[NH+]1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2C[C@H](O)COc2ccccc2)CC1 ZINC000008970242 569492007 /nfs/dbraw/zinc/49/20/07/569492007.db2.gz TVKMKMVHZJDCMZ-HNNXBMFYSA-N 1 0 428.493 0.005 50 0 ICAARO CC[NH+]1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2C[C@@H](O)COc2ccccc2)CC1 ZINC000008970244 569492050 /nfs/dbraw/zinc/49/20/50/569492050.db2.gz TVKMKMVHZJDCMZ-OAHLLOKOSA-N 1 0 428.493 0.005 50 0 ICAARO CC[NH+]1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2C[C@H](O)COc2ccccc2C)CC1 ZINC000009014858 569496680 /nfs/dbraw/zinc/49/66/80/569496680.db2.gz NGJHXPRXBIDMNH-INIZCTEOSA-N 1 0 442.520 0.314 50 0 ICAARO CC[NH+]1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2C[C@@H](O)COc2ccccc2C)CC1 ZINC000009014859 569496710 /nfs/dbraw/zinc/49/67/10/569496710.db2.gz NGJHXPRXBIDMNH-MRXNPFEDSA-N 1 0 442.520 0.314 50 0 ICAARO C[C@H](NC(=O)C1CCC(CNS(=O)(=O)c2ccccc2)CC1)C(=O)NCC[NH+](C)C ZINC000009049243 569498559 /nfs/dbraw/zinc/49/85/59/569498559.db2.gz MYDATDZTIWBKGD-AOCRQIFASA-N 1 0 438.594 0.954 50 0 ICAARO NC(=O)CC[C@@H]1[NH2+][C@]2(C(=O)Nc3ccc(Cl)cc32)[C@@H]2C(=O)N(C[C@@H]3CCCO3)C(=O)[C@@H]21 ZINC000009058936 569499291 /nfs/dbraw/zinc/49/92/91/569499291.db2.gz IHORFNLQKOWMTR-NZOMFVMQSA-N 1 0 446.891 0.505 50 0 ICAARO NC(=O)CC[C@@H]1[NH2+][C@]2(C(=O)Nc3c2cccc3Cl)[C@@H]2C(=O)N(C[C@@H]3CCCO3)C(=O)[C@@H]21 ZINC000009058952 569499284 /nfs/dbraw/zinc/49/92/84/569499284.db2.gz QLVGCLALYCJYMZ-MSOMXPKBSA-N 1 0 446.891 0.505 50 0 ICAARO CC[NH+]1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2C[C@H](O)COc2ccc(C)cc2)CC1 ZINC000009110327 569502133 /nfs/dbraw/zinc/50/21/33/569502133.db2.gz HKFQWGZTCAMZSU-INIZCTEOSA-N 1 0 442.520 0.314 50 0 ICAARO CC[NH+]1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2C[C@@H](O)COc2ccc(C)cc2)CC1 ZINC000009110328 569502143 /nfs/dbraw/zinc/50/21/43/569502143.db2.gz HKFQWGZTCAMZSU-MRXNPFEDSA-N 1 0 442.520 0.314 50 0 ICAARO CC[NH+]1CCN(c2nc3c(c(=O)n(C)c(=O)n3C)n2C[C@H](O)COc2ccccc2)CC1 ZINC000009192831 569510759 /nfs/dbraw/zinc/51/07/59/569510759.db2.gz QKOMIPILSCDQEH-INIZCTEOSA-N 1 0 442.520 0.016 50 0 ICAARO CC[NH+]1CCN(c2nc3c(c(=O)n(C)c(=O)n3C)n2C[C@@H](O)COc2ccccc2)CC1 ZINC000009192832 569510784 /nfs/dbraw/zinc/51/07/84/569510784.db2.gz QKOMIPILSCDQEH-MRXNPFEDSA-N 1 0 442.520 0.016 50 0 ICAARO CCCn1c2[nH]c(-c3ccc(OCC(=O)NCC[NH3+])cc3)nc2c(=O)n(CCC)c1=O ZINC000009210767 556257961 /nfs/dbraw/zinc/25/79/61/556257961.db2.gz FIQGIOAELHTLHM-UHFFFAOYSA-N 1 0 428.493 0.827 50 0 in-vitro ICAARO CC[NH+](CC)CCNc1nc2c(c(=O)n(C)c(=O)n2C)n1C[C@H](O)COc1ccccc1 ZINC000009290810 569519759 /nfs/dbraw/zinc/51/97/59/569519759.db2.gz LPHYJSWIPUNDMK-INIZCTEOSA-N 1 0 444.536 0.627 50 0 ICAARO CC[NH+](CC)CCNc1nc2c(c(=O)n(C)c(=O)n2C)n1C[C@@H](O)COc1ccccc1 ZINC000009290811 569519751 /nfs/dbraw/zinc/51/97/51/569519751.db2.gz LPHYJSWIPUNDMK-MRXNPFEDSA-N 1 0 444.536 0.627 50 0 ICAARO CC[NH+]1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2C[C@H](O)COc2cccc(C)c2)CC1 ZINC000009292593 569519995 /nfs/dbraw/zinc/51/99/95/569519995.db2.gz WMZDEFZBROWWQA-INIZCTEOSA-N 1 0 442.520 0.314 50 0 ICAARO CC[NH+]1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2C[C@@H](O)COc2cccc(C)c2)CC1 ZINC000009292594 569520017 /nfs/dbraw/zinc/52/00/17/569520017.db2.gz WMZDEFZBROWWQA-MRXNPFEDSA-N 1 0 442.520 0.314 50 0 ICAARO Cc1cccc(OC[C@H](O)Cn2c(NCC[NH+](C)C)nc3c2c(=O)n(C)c(=O)n3C)c1 ZINC000009292724 569520108 /nfs/dbraw/zinc/52/01/08/569520108.db2.gz UMFDOIUIDIEDBD-OAHLLOKOSA-N 1 0 430.509 0.156 50 0 ICAARO Cc1cccc(OC[C@@H](O)Cn2c(NCC[NH+](C)C)nc3c2c(=O)n(C)c(=O)n3C)c1 ZINC000009292725 569520064 /nfs/dbraw/zinc/52/00/64/569520064.db2.gz UMFDOIUIDIEDBD-HNNXBMFYSA-N 1 0 430.509 0.156 50 0 ICAARO COC(=O)C1=C(N)Oc2cc(C)n(CC[NH+](C)C)c(=O)c2[C@@]12c1ccccc1N(C)C2=O ZINC000009410068 569531256 /nfs/dbraw/zinc/53/12/56/569531256.db2.gz ZUYKACVALMJBLW-QHCPKHFHSA-N 1 0 438.484 0.717 50 0 ICAARO COC(=O)C1=C(N)Oc2cc(C)n(CC[NH+](C)C)c(=O)c2[C@]12c1ccccc1N(C)C2=O ZINC000009410069 569531277 /nfs/dbraw/zinc/53/12/77/569531277.db2.gz ZUYKACVALMJBLW-HSZRJFAPSA-N 1 0 438.484 0.717 50 0 ICAARO COc1cc(C(=O)NCC(=O)N2CCC3(CC2)[NH2+]CCc2nc[nH]c23)cc(OC)c1OC ZINC000009410799 569531489 /nfs/dbraw/zinc/53/14/89/569531489.db2.gz UGZMJYRFHVUSAF-UHFFFAOYSA-N 1 0 443.504 0.829 50 0 ICAARO CC[NH+](CC)CCNC(=O)C(=O)NC[C@H]1OCCN1S(=O)(=O)c1ccc(Cl)cc1 ZINC000009600427 562973958 /nfs/dbraw/zinc/97/39/58/562973958.db2.gz IKOARPKQRQVVNL-MRXNPFEDSA-N 1 0 446.957 0.261 50 0 ICAARO CC[NH+](CC)CCNC(=O)C(=O)NC[C@@H]1OCCN1S(=O)(=O)c1ccc(Cl)cc1 ZINC000009600428 562973946 /nfs/dbraw/zinc/97/39/46/562973946.db2.gz IKOARPKQRQVVNL-INIZCTEOSA-N 1 0 446.957 0.261 50 0 ICAARO Cc1ccc(NC(=O)CSc2nc(N)cc(N)[nH+]2)cc1S(=O)(=O)N1CCOCC1 ZINC000009613014 562974134 /nfs/dbraw/zinc/97/41/34/562974134.db2.gz RVMLRNSZEWLMNT-UHFFFAOYSA-N 1 0 438.535 0.701 50 0 ICAARO Nc1cc(N)[nH+]c(SCC(=O)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)n1 ZINC000009613342 569552994 /nfs/dbraw/zinc/55/29/94/569552994.db2.gz YBYMAYYTGVOVBK-UHFFFAOYSA-N 1 0 442.954 0.920 50 0 ICAARO Cn1cc(C(=O)NCC[NH+]2CCCC2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21 ZINC000009724707 569563683 /nfs/dbraw/zinc/56/36/83/569563683.db2.gz QGZZXWXGLNYSGQ-UHFFFAOYSA-N 1 0 448.545 0.385 50 0 ICAARO CC[NH+](CC)CCNC(=O)CCc1nnc2ccc(N3CCC4(CC3)OCCO4)nn21 ZINC000009745123 132328134 /nfs/dbraw/zinc/32/81/34/132328134.db2.gz KRTXNBMUVMZFGQ-UHFFFAOYSA-N 1 0 431.541 0.858 50 0 ICAARO O=C(CCc1nnc2ccc(N3CCC4(CC3)OCCO4)nn21)NCC[NH+]1CCCC1 ZINC000009745584 132328323 /nfs/dbraw/zinc/32/83/23/132328323.db2.gz WKBWNTWHHGIKFD-UHFFFAOYSA-N 1 0 429.525 0.612 50 0 ICAARO Cc1cc(F)ccc1S(=O)(=O)N1CCCC[C@@H]1CCNC(=O)C(=O)NCC[NH+](C)C ZINC000009749703 569565990 /nfs/dbraw/zinc/56/59/90/569565990.db2.gz APBOSWMEMLMUST-QGZVFWFLSA-N 1 0 442.557 0.861 50 0 ICAARO Cc1cc(F)ccc1S(=O)(=O)N1CCCC[C@H]1CCNC(=O)C(=O)NCC[NH+](C)C ZINC000009749709 569565976 /nfs/dbraw/zinc/56/59/76/569565976.db2.gz APBOSWMEMLMUST-KRWDZBQOSA-N 1 0 442.557 0.861 50 0 ICAARO C[NH+]1CCC2(CC1)NC(=O)N(CN1CCN(S(=O)(=O)Cc3ccccc3)CC1)C2=O ZINC000009794592 569568410 /nfs/dbraw/zinc/56/84/10/569568410.db2.gz BYVICELQKLWGPP-UHFFFAOYSA-N 1 0 435.550 0.108 50 0 ICAARO CC[NH+](CC)CCNC(=O)C(=O)NC[C@@H]1CCCN1S(=O)(=O)c1ccc(OC)cc1 ZINC000009806497 568884229 /nfs/dbraw/zinc/88/42/29/568884229.db2.gz RXHBCJWRFUAHPE-INIZCTEOSA-N 1 0 440.566 0.423 50 0 ICAARO CC[NH+](CC)CCNC(=O)C(=O)NC[C@H]1CCCN1S(=O)(=O)c1ccc(OC)cc1 ZINC000009806503 569568954 /nfs/dbraw/zinc/56/89/54/569568954.db2.gz RXHBCJWRFUAHPE-MRXNPFEDSA-N 1 0 440.566 0.423 50 0 ICAARO Cc1ccc(OC[C@H](O)Cn2c(NCC[NH+](C)C)nc3c2c(=O)n(C)c(=O)n3C)cc1 ZINC000009849206 569571313 /nfs/dbraw/zinc/57/13/13/569571313.db2.gz WYVPTXILTCJEOC-OAHLLOKOSA-N 1 0 430.509 0.156 50 0 ICAARO Cc1ccc(OC[C@@H](O)Cn2c(NCC[NH+](C)C)nc3c2c(=O)n(C)c(=O)n3C)cc1 ZINC000009849207 569571281 /nfs/dbraw/zinc/57/12/81/569571281.db2.gz WYVPTXILTCJEOC-HNNXBMFYSA-N 1 0 430.509 0.156 50 0 ICAARO C[C@@H](C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1)[NH+]1CCC(C(=O)N(C)C)CC1 ZINC000010054048 569577525 /nfs/dbraw/zinc/57/75/25/569577525.db2.gz AGAJZSNJTJCKMG-KRWDZBQOSA-N 1 0 436.578 0.708 50 0 ICAARO C[C@H](C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1)[NH+]1CCC(C(=O)N(C)C)CC1 ZINC000010054049 569577575 /nfs/dbraw/zinc/57/75/75/569577575.db2.gz AGAJZSNJTJCKMG-QGZVFWFLSA-N 1 0 436.578 0.708 50 0 ICAARO Cc1cn2c(nc3c2c(=O)[nH]c(=O)n3C)n1CC[NH+]1CCN(c2ccccc2F)CC1 ZINC000010233861 132243939 /nfs/dbraw/zinc/24/39/39/132243939.db2.gz XFICKFOQSYDZFZ-UHFFFAOYSA-N 1 0 425.468 0.946 50 0 ICAARO Cc1cn2c(nc3c2c(=O)[nH]c(=O)n3C)n1CC[NH+]1CCN(c2ccc(F)cc2)CC1 ZINC000010233862 132335091 /nfs/dbraw/zinc/33/50/91/132335091.db2.gz WFRCIQRDRXJSGE-UHFFFAOYSA-N 1 0 425.468 0.946 50 0 ICAARO Cc1cn2c(nc3c2c(=O)n(C)c(=O)n3C)n1CC[NH+]1CCN(c2ccccc2F)CC1 ZINC000010233872 132244093 /nfs/dbraw/zinc/24/40/93/132244093.db2.gz CDDJHFLVTBRJSB-UHFFFAOYSA-N 1 0 439.495 0.956 50 0 ICAARO Cc1ccc(OC[C@H](O)Cn2c(NCC[NH+](C)C)nc3c2c(=O)n(C)c(=O)n3C)cc1C ZINC000010385451 569154393 /nfs/dbraw/zinc/15/43/93/569154393.db2.gz VWNKYILDWBAXEJ-MRXNPFEDSA-N 1 0 444.536 0.464 50 0 ICAARO Cc1ccc(OC[C@@H](O)Cn2c(NCC[NH+](C)C)nc3c2c(=O)n(C)c(=O)n3C)cc1C ZINC000010385457 569154428 /nfs/dbraw/zinc/15/44/28/569154428.db2.gz VWNKYILDWBAXEJ-INIZCTEOSA-N 1 0 444.536 0.464 50 0 ICAARO COC(=O)[C@@H]1CCCN1C(=O)C[C@@]1(c2ccccc2F)CC(=O)N(CC[NH+](C)C)C1=O ZINC000011975414 556383245 /nfs/dbraw/zinc/38/32/45/556383245.db2.gz LWQNJPDBIAPGTR-JTSKRJEESA-N 1 0 433.480 0.938 50 0 ICAARO COC(=O)[C@@H]1CCCN1C(=O)C[C@]1(c2ccccc2F)CC(=O)N(CC[NH+](C)C)C1=O ZINC000011975419 556383187 /nfs/dbraw/zinc/38/31/87/556383187.db2.gz LWQNJPDBIAPGTR-HTAPYJJXSA-N 1 0 433.480 0.938 50 0 ICAARO CC[NH+](CC)[C@@H](C)CNS(=O)(=O)c1cc(N2C(=O)CCS2(=O)=O)ccc1OC ZINC000011998473 556384998 /nfs/dbraw/zinc/38/49/98/556384998.db2.gz PRMJJKDEYSAAEM-ZDUSSCGKSA-N 1 0 433.552 0.770 50 0 ICAARO CC[NH+](CC)[C@H](C)CNS(=O)(=O)c1cc(N2C(=O)CCS2(=O)=O)ccc1OC ZINC000011998476 556384990 /nfs/dbraw/zinc/38/49/90/556384990.db2.gz PRMJJKDEYSAAEM-CYBMUJFWSA-N 1 0 433.552 0.770 50 0 ICAARO Cc1cc(C)c(S(=O)(=O)N2CCO[C@H]2CNC(=O)C(=O)NCCC[NH+](C)C)c(C)c1 ZINC000012080652 557527257 /nfs/dbraw/zinc/52/72/57/557527257.db2.gz GDDCDHGLJABIGR-KRWDZBQOSA-N 1 0 440.566 0.143 50 0 ICAARO Cc1cc(C)c(S(=O)(=O)N2CCO[C@@H]2CNC(=O)C(=O)NCCC[NH+](C)C)c(C)c1 ZINC000012080653 524320483 /nfs/dbraw/zinc/32/04/83/524320483.db2.gz GDDCDHGLJABIGR-QGZVFWFLSA-N 1 0 440.566 0.143 50 0 ICAARO NC(=O)C1([NH+]2CCCCC2)CCN([C@H]2CC(=O)N(c3ccc4c(c3)OCO4)C2=O)CC1 ZINC000012375149 526848549 /nfs/dbraw/zinc/84/85/49/526848549.db2.gz PFGSHPLYTKTLTI-INIZCTEOSA-N 1 0 428.489 0.853 50 0 ICAARO COc1ccc(CC[N@H+](C)[C@@H]2CCCN(C(=O)c3cc(=O)n(C)c(=O)n3C)C2)cc1OC ZINC000012387041 523940499 /nfs/dbraw/zinc/94/04/99/523940499.db2.gz XGCPPQCXLQLTCK-QGZVFWFLSA-N 1 0 444.532 0.880 50 0 ICAARO COc1ccc(CC[N@H+](C)[C@H]2CCCN(C(=O)c3cc(=O)n(C)c(=O)n3C)C2)cc1OC ZINC000012387042 523941218 /nfs/dbraw/zinc/94/12/18/523941218.db2.gz XGCPPQCXLQLTCK-KRWDZBQOSA-N 1 0 444.532 0.880 50 0 ICAARO O=C(C[C@H]1C(=O)NCCN1C1Cc2ccccc2C1)NCCCCC[NH+]1CCOCC1 ZINC000012431908 527151529 /nfs/dbraw/zinc/15/15/29/527151529.db2.gz LXJJEAIROVQKRS-QFIPXVFZSA-N 1 0 428.577 0.963 50 0 ICAARO O=C(C[C@@H]1C(=O)NCCN1C1Cc2ccccc2C1)NCCCCC[NH+]1CCOCC1 ZINC000012431909 527100253 /nfs/dbraw/zinc/10/02/53/527100253.db2.gz LXJJEAIROVQKRS-JOCHJYFZSA-N 1 0 428.577 0.963 50 0 ICAARO COc1cc(CN2CCNC(=O)[C@@H]2CC(=O)NCC2CC[NH+](CCO)CC2)cc(OC)c1 ZINC000012479798 522385414 /nfs/dbraw/zinc/38/54/14/522385414.db2.gz YFZFHHVXLOGAEX-NRFANRHFSA-N 1 0 448.564 0.215 50 0 ICAARO COc1cc(CN2CCNC(=O)[C@H]2CC(=O)NCC2CC[NH+](CCO)CC2)cc(OC)c1 ZINC000012479804 522386567 /nfs/dbraw/zinc/38/65/67/522386567.db2.gz YFZFHHVXLOGAEX-OAQYLSRUSA-N 1 0 448.564 0.215 50 0 ICAARO CCCCn1c(N)c(N(C(=O)CSc2nc(N)cc(N)[nH+]2)C2CCCC2)c(=O)[nH]c1=O ZINC000012545655 521364321 /nfs/dbraw/zinc/36/43/21/521364321.db2.gz RECPNPQUUUAARP-UHFFFAOYSA-N 1 0 448.553 0.941 50 0 ICAARO COC(=O)C1CC[NH+](C[C@@H](O)COc2ccc(CN3CCN(C(C)=O)CC3)cc2)CC1 ZINC000012572240 522915270 /nfs/dbraw/zinc/91/52/70/522915270.db2.gz MOQUTHXVCSBUMG-OAQYLSRUSA-N 1 0 433.549 0.975 50 0 ICAARO COC(=O)C1CC[NH+](C[C@H](O)COc2ccc(CN3CCN(C(C)=O)CC3)cc2)CC1 ZINC000012572248 522915004 /nfs/dbraw/zinc/91/50/04/522915004.db2.gz MOQUTHXVCSBUMG-NRFANRHFSA-N 1 0 433.549 0.975 50 0 ICAARO C[NH+]1CCN(c2ccc(NC(=O)C3=NN([C@@H]4CCS(=O)(=O)C4)C(=O)CC3)cc2)CC1 ZINC000012594073 523925935 /nfs/dbraw/zinc/92/59/35/523925935.db2.gz KTSSSUYNCRPULK-QGZVFWFLSA-N 1 0 433.534 0.542 50 0 ICAARO C[NH+]1CCN(c2ccc(NC(=O)C3=NN([C@H]4CCS(=O)(=O)C4)C(=O)CC3)cc2)CC1 ZINC000012594078 523926405 /nfs/dbraw/zinc/92/64/05/523926405.db2.gz KTSSSUYNCRPULK-KRWDZBQOSA-N 1 0 433.534 0.542 50 0 ICAARO COc1ccc(CN2CCNC(=O)[C@@H]2CC(=O)N2CC[NH+](CC3CC3)CC2)cc1OC ZINC000012595254 524034031 /nfs/dbraw/zinc/03/40/31/524034031.db2.gz FOYHRKVBBOIETD-IBGZPJMESA-N 1 0 430.549 0.949 50 0 ICAARO COc1ccc(CN2CCNC(=O)[C@H]2CC(=O)N2CC[NH+](CC3CC3)CC2)cc1OC ZINC000012595259 524035062 /nfs/dbraw/zinc/03/50/62/524035062.db2.gz FOYHRKVBBOIETD-LJQANCHMSA-N 1 0 430.549 0.949 50 0 ICAARO C[NH+]1CCN(c2ccc(NC(=O)CCNC3=NS(=O)(=O)c4ccccc43)cn2)CC1 ZINC000012614046 523925581 /nfs/dbraw/zinc/92/55/81/523925581.db2.gz UTMVROBGNLNZRZ-UHFFFAOYSA-N 1 0 428.518 0.901 50 0 ICAARO NS(=O)(=O)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@@H]([NH3+])Cc2ccccc2)cc1 ZINC000012619242 527336411 /nfs/dbraw/zinc/33/64/11/527336411.db2.gz HEVMICVOMKVHMA-OALUTQOASA-N 1 0 430.530 0.511 50 0 ICAARO CC[NH+]1CCN(c2ccccc2NC(=O)C2=NN([C@@H]3CCS(=O)(=O)C3)C(=O)CC2)CC1 ZINC000012642619 521700372 /nfs/dbraw/zinc/70/03/72/521700372.db2.gz DOPDAUBWDRTONF-MRXNPFEDSA-N 1 0 447.561 0.933 50 0 ICAARO CC[NH+]1CCN(c2ccccc2NC(=O)C2=NN([C@H]3CCS(=O)(=O)C3)C(=O)CC2)CC1 ZINC000012642625 521699976 /nfs/dbraw/zinc/69/99/76/521699976.db2.gz DOPDAUBWDRTONF-INIZCTEOSA-N 1 0 447.561 0.933 50 0 ICAARO COC(=O)[C@@H](NC(=O)[C@@H](CCCNC(N)=[NH2+])NS(=O)(=O)c1ccc(C)cc1)C(C)C ZINC000012659133 523614092 /nfs/dbraw/zinc/61/40/92/523614092.db2.gz IMIDYOIXFVGFJC-CVEARBPZSA-N 1 0 441.554 0.219 50 0 biogenic ICAARO COC(=O)[C@H](NC(=O)[C@@H](CCCNC(N)=[NH2+])NS(=O)(=O)c1ccc(C)cc1)C(C)C ZINC000012659134 523917886 /nfs/dbraw/zinc/91/78/86/523917886.db2.gz IMIDYOIXFVGFJC-HZPDHXFCSA-N 1 0 441.554 0.219 50 0 biogenic ICAARO O=C(CNS(=O)(=O)c1ccc2c(c1)OCCCO2)N1CCN(c2cc[nH+]cc2)CC1 ZINC000012781560 526885188 /nfs/dbraw/zinc/88/51/88/526885188.db2.gz NBFXYWGDSIXUPK-UHFFFAOYSA-N 1 0 432.502 0.870 50 0 ICAARO COc1ccc(S(=O)(=O)N2CCN(C(=O)CSC3=[NH+]CCN3)CC2)cc1OC ZINC000012821304 568830708 /nfs/dbraw/zinc/83/07/08/568830708.db2.gz OPLNYOCMRAYPMW-UHFFFAOYSA-N 1 0 428.536 0.229 50 0 ICAARO O=C(N[C@@H]1CC[N@H+](Cc2ccccc2)C1)c1cccc(S(=O)(=O)N2CCNC(=O)C2)c1 ZINC000012824585 526922417 /nfs/dbraw/zinc/92/24/17/526922417.db2.gz IWENVTDJVWVCCS-LJQANCHMSA-N 1 0 442.541 0.811 50 0 ICAARO O=C(N[C@H]1CC[N@H+](Cc2ccccc2)C1)c1cccc(S(=O)(=O)N2CCNC(=O)C2)c1 ZINC000012824587 527047487 /nfs/dbraw/zinc/04/74/87/527047487.db2.gz IWENVTDJVWVCCS-IBGZPJMESA-N 1 0 442.541 0.811 50 0 ICAARO C[NH+](C)[C@@H](CNC(=O)c1cccc(S(=O)(=O)N2CCNC(=O)C2)c1)c1ccccc1 ZINC000013010592 556435696 /nfs/dbraw/zinc/43/56/96/556435696.db2.gz GDOOABQBCNQJLW-IBGZPJMESA-N 1 0 430.530 0.840 50 0 ICAARO C[NH+](C)[C@H](CNC(=O)c1cccc(S(=O)(=O)N2CCNC(=O)C2)c1)c1ccccc1 ZINC000013010594 556435668 /nfs/dbraw/zinc/43/56/68/556435668.db2.gz GDOOABQBCNQJLW-LJQANCHMSA-N 1 0 430.530 0.840 50 0 ICAARO Cc1cc(OCC(=O)N2CCN(CC(=O)NCC[NH+](C)C)CC2)c2c(C)cc(=O)oc2c1 ZINC000013624023 556536579 /nfs/dbraw/zinc/53/65/79/556536579.db2.gz ZNJQNRCQXBLMIQ-UHFFFAOYSA-N 1 0 444.532 0.611 50 0 ICAARO COc1cc(C[NH2+]CCSc2nnnn2C)cc(Br)c1OCC(N)=O ZINC000013731704 556296137 /nfs/dbraw/zinc/29/61/37/556296137.db2.gz NYAFFOKTQAFVKJ-UHFFFAOYSA-N 1 0 431.316 0.727 50 0 ICAARO C[NH+]1CCC2(CC1)NC(=O)N(CN1CCN(S(=O)(=O)c3cccs3)CC1)C2=O ZINC000014245679 556405554 /nfs/dbraw/zinc/40/55/54/556405554.db2.gz JRPIOASMPVRLMC-UHFFFAOYSA-N 1 0 427.552 0.028 50 0 ICAARO COc1ccccc1-n1cc(CN2CCN3C(=O)[C@H](CCCC[NH3+])NC(=O)[C@H]3C2)cn1 ZINC000014540125 556425225 /nfs/dbraw/zinc/42/52/25/556425225.db2.gz PNVAIXNMPPVFEE-PKOBYXMFSA-N 1 0 426.521 0.521 50 0 ICAARO [NH3+]CCCC[C@@H]1NC(=O)[C@H]2CN(C(=O)c3ccc(OC(F)(F)F)cc3)CCN2C1=O ZINC000014741072 527177119 /nfs/dbraw/zinc/17/71/19/527177119.db2.gz FZFHEFVOOIEWLL-LSDHHAIUSA-N 1 0 428.411 0.866 50 0 ICAARO O=C(NCCN1CCNC1=O)[C@@H]1C[C@H](CN2CCOCC2)C[N@H+](CCc2ccccc2)C1 ZINC000014753776 556444472 /nfs/dbraw/zinc/44/44/72/556444472.db2.gz CXNKNIIHIKQFGF-FGZHOGPDSA-N 1 0 443.592 0.641 50 0 ICAARO O=C(CN1C(=O)c2ccccc2S1(=O)=O)OCC(=O)N1CCN(c2ccccn2)CC1 ZINC000014854017 556450477 /nfs/dbraw/zinc/45/04/77/556450477.db2.gz IIOCHWLJKYBOPF-UHFFFAOYSA-N 1 0 444.469 0.118 50 0 ICAARO CC(C)[C@@H](NS(C)(=O)=O)c1nnc2n1CC[N@@H+](Cc1ccc(OCCO)cc1)CC2 ZINC000014881620 556453882 /nfs/dbraw/zinc/45/38/82/556453882.db2.gz QGLYNNBOXGLWCZ-LJQANCHMSA-N 1 0 437.566 0.954 50 0 ICAARO CC(C)[C@H](NS(C)(=O)=O)c1nnc2n1CC[N@@H+](Cc1ccc(OCCO)cc1)CC2 ZINC000014881621 556453904 /nfs/dbraw/zinc/45/39/04/556453904.db2.gz QGLYNNBOXGLWCZ-IBGZPJMESA-N 1 0 437.566 0.954 50 0 ICAARO O=C(Cn1nnnc1CN1CCOCC1)N1CCC[N@@H+](C2Cc3ccccc3C2)CC1 ZINC000014977254 556469205 /nfs/dbraw/zinc/46/92/05/556469205.db2.gz LFJSNENZNVFQTA-UHFFFAOYSA-N 1 0 425.537 0.207 50 0 ICAARO O=C([C@@H]1CCC(=O)N(CCCN2CCOCC2)C1)N1CCC([NH+]2CCSCC2)CC1 ZINC000015074469 556498491 /nfs/dbraw/zinc/49/84/91/556498491.db2.gz AAFAPWMCNJKKNI-LJQANCHMSA-N 1 0 438.638 0.987 50 0 ICAARO O=C([C@H]1CCC(=O)N(CCCN2CCOCC2)C1)N1CCC([NH+]2CCSCC2)CC1 ZINC000015074470 556498442 /nfs/dbraw/zinc/49/84/42/556498442.db2.gz AAFAPWMCNJKKNI-IBGZPJMESA-N 1 0 438.638 0.987 50 0 ICAARO CCN1C(=O)C[C@H]([NH+]2CCC(C3CCN(S(=O)(=O)N4CCOCC4)CC3)CC2)C1=O ZINC000015080830 556501021 /nfs/dbraw/zinc/50/10/21/556501021.db2.gz NBILNRQVCMTMKW-SFHVURJKSA-N 1 0 442.582 0.135 50 0 ICAARO CC1=C(C(=O)NCC[NH+](C)C)C2(CCN(S(=O)(=O)c3cccs3)CC2)OC1=O ZINC000015731375 568814755 /nfs/dbraw/zinc/81/47/55/568814755.db2.gz BKEUHOHSFRXEOS-UHFFFAOYSA-N 1 0 427.548 0.823 50 0 biogenic ICAARO COC(=O)c1cc(S(=O)(=O)N(CCCN2CCOCC2)C2CC[NH+](C)CC2)cn1C ZINC000015731748 568814656 /nfs/dbraw/zinc/81/46/56/568814656.db2.gz DGADPKLTZKFVSF-UHFFFAOYSA-N 1 0 442.582 0.619 50 0 ICAARO Cc1ccc(S(=O)(=O)N(CCCN2CCCC2=O)CCC(=O)N2CC[NH2+]CC2)cc1 ZINC000015862647 568848900 /nfs/dbraw/zinc/84/89/00/568848900.db2.gz AVDYYSGJPSJHSO-UHFFFAOYSA-N 1 0 436.578 0.820 50 0 ICAARO NC(=O)CC[C@@H]1[NH2+][C@@]2(c3ccccc3NC2=O)[C@@H]2C(=O)N(CCc3ccccc3)C(=O)[C@@H]21 ZINC000015956704 568859890 /nfs/dbraw/zinc/85/98/90/568859890.db2.gz DYYMBFGBSZKVJN-GHCZAOPSSA-N 1 0 432.480 0.915 50 0 biogenic ICAARO COc1ccccc1CN1C(=O)[C@@H]2[C@H](C1=O)[C@@H](CCC(N)=O)[NH2+][C@@]21c2ccccc2NC1=O ZINC000015957062 568859978 /nfs/dbraw/zinc/85/99/78/568859978.db2.gz QOSKODHHOYNDMK-QJHDXQOESA-N 1 0 448.479 0.881 50 0 biogenic ICAARO COc1ccccc1CN1C(=O)[C@@H]2[C@H](C1=O)[C@H](CCC(N)=O)[NH2+][C@@]21c2ccccc2NC1=O ZINC000015957063 568859969 /nfs/dbraw/zinc/85/99/69/568859969.db2.gz QOSKODHHOYNDMK-XXPWESIGSA-N 1 0 448.479 0.881 50 0 biogenic ICAARO NC(=O)CC[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)[C@@H]2C(=O)N(c3ccc4c(c3)OCO4)C(=O)[C@@H]21 ZINC000015957737 568860071 /nfs/dbraw/zinc/86/00/71/568860071.db2.gz LTWFCHNUFKBWJB-ASLVLFSISA-N 1 0 448.435 0.606 50 0 biogenic ICAARO COc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H](CCC(N)=O)[NH2+][C@@]32c3ccccc3NC2=O)cc1 ZINC000015957770 568860135 /nfs/dbraw/zinc/86/01/35/568860135.db2.gz NETSLGPAMGXNCW-FAODYONGSA-N 1 0 434.452 0.886 50 0 biogenic ICAARO COc1ccc(CN2C(=O)[C@@H]3[C@H](C2=O)[C@H](CCC(N)=O)[NH2+][C@@]32c3ccccc3NC2=O)cc1 ZINC000015958749 568860247 /nfs/dbraw/zinc/86/02/47/568860247.db2.gz UBOLMSRVCSOPMJ-GHCZAOPSSA-N 1 0 448.479 0.881 50 0 biogenic ICAARO COCCCN1C(=O)[C@@H]2[C@H](C1=O)[C@@H](CCC(N)=O)[NH2+][C@@]21c2cc(Cl)ccc2NC1=O ZINC000016022155 556575442 /nfs/dbraw/zinc/57/54/42/556575442.db2.gz NUZGAAJRLNCEEO-NEVJAFOQSA-N 1 0 434.880 0.362 50 0 ICAARO COCCCN1C(=O)[C@@H]2[C@H](C1=O)[C@H](CCC(N)=O)[NH2+][C@@]21c2cc(Cl)ccc2NC1=O ZINC000016022156 556575433 /nfs/dbraw/zinc/57/54/33/556575433.db2.gz NUZGAAJRLNCEEO-YEOLMYPVSA-N 1 0 434.880 0.362 50 0 ICAARO COC(=O)c1ccc(N2C(=O)C[C@@H]([NH2+]CCc3ccc(S(N)(=O)=O)cc3)C2=O)cc1 ZINC000018137102 556684725 /nfs/dbraw/zinc/68/47/25/556684725.db2.gz LCQGYLNDPZADMN-QGZVFWFLSA-N 1 0 431.470 0.585 50 0 ICAARO O=C(CCn1nnnc1CN1CCOCC1)NC[C@H](c1ccc(F)cc1)[NH+]1CCCC1 ZINC000019221328 556715417 /nfs/dbraw/zinc/71/54/17/556715417.db2.gz LHDSWWYRZJDYPD-LJQANCHMSA-N 1 0 431.516 0.988 50 0 ICAARO O=C(CCn1nnnc1CN1CCOCC1)NC[C@@H](c1ccc(F)cc1)[NH+]1CCCC1 ZINC000019221333 556715451 /nfs/dbraw/zinc/71/54/51/556715451.db2.gz LHDSWWYRZJDYPD-IBGZPJMESA-N 1 0 431.516 0.988 50 0 ICAARO COCCn1c(CN2CC[NH+](Cc3ccccc3)CC2)nc2c1c(=O)n(C)c(=O)n2C ZINC000019289323 556729453 /nfs/dbraw/zinc/72/94/53/556729453.db2.gz AUEUQXGWWWMPRH-UHFFFAOYSA-N 1 0 426.521 0.398 50 0 ICAARO CC[NH+]1CCN(CCCNC(=O)C2CCN(S(=O)(=O)N3CCCCC3)CC2)CC1 ZINC000019359805 569319021 /nfs/dbraw/zinc/31/90/21/569319021.db2.gz QYCLLTKWCDMVRR-UHFFFAOYSA-N 1 0 429.631 0.573 50 0 ICAARO Cn1c2nc(CN3CC[NH+](Cc4ccccc4)CC3)n(CCCO)c2c(=O)n(C)c1=O ZINC000019359848 556745767 /nfs/dbraw/zinc/74/57/67/556745767.db2.gz FJDPJBKSSGOONV-UHFFFAOYSA-N 1 0 426.521 0.134 50 0 ICAARO CCOCCn1c(CN2CC[NH+](Cc3ccccc3)CC2)nc2c1c(=O)n(C)c(=O)n2C ZINC000019531074 556791552 /nfs/dbraw/zinc/79/15/52/556791552.db2.gz LBPHKCNWIGORNI-UHFFFAOYSA-N 1 0 440.548 0.788 50 0 ICAARO COc1cc(CN2CCN(CC(=O)N(C)C)CC2)ccc1OC[C@@H](O)C[N@H+](C)C(C)C ZINC000019536682 556794056 /nfs/dbraw/zinc/79/40/56/556794056.db2.gz OUBVKLXNCILRNR-FQEVSTJZSA-N 1 0 436.597 0.981 50 0 ICAARO COc1cc(CN2CCN(CC(=O)N(C)C)CC2)ccc1OC[C@H](O)C[N@H+](C)C(C)C ZINC000019536684 556794112 /nfs/dbraw/zinc/79/41/12/556794112.db2.gz OUBVKLXNCILRNR-HXUWFJFHSA-N 1 0 436.597 0.981 50 0 ICAARO CCOC(=O)c1ccc(N2C(=O)C[C@@H]([NH2+]CCc3ccc(S(N)(=O)=O)cc3)C2=O)cc1 ZINC000019782532 556914228 /nfs/dbraw/zinc/91/42/28/556914228.db2.gz PAZZQJRWMALTAX-GOSISDBHSA-N 1 0 445.497 0.975 50 0 ICAARO Cn1c2ncn(C[C@@H](O)C[NH+]3CCN(c4cccc(Cl)c4)CC3)c2c(=O)n(C)c1=O ZINC000019835255 556928020 /nfs/dbraw/zinc/92/80/20/556928020.db2.gz AETKJNVGIGIATD-INIZCTEOSA-N 1 0 432.912 0.270 50 0 ICAARO Cn1c2ncn(C[C@H](O)C[NH+]3CCN(c4cccc(Cl)c4)CC3)c2c(=O)n(C)c1=O ZINC000019835257 556928081 /nfs/dbraw/zinc/92/80/81/556928081.db2.gz AETKJNVGIGIATD-MRXNPFEDSA-N 1 0 432.912 0.270 50 0 ICAARO O=C(NCCc1nnc2n1CC[N@@H+](Cc1ccc3c(c1)OCCO3)CC2)[C@@H]1CCCO1 ZINC000019835667 556927991 /nfs/dbraw/zinc/92/79/91/556927991.db2.gz NLWCPUYWYINNOX-SFHVURJKSA-N 1 0 427.505 0.945 50 0 ICAARO O=C(NCCc1nnc2n1CC[N@@H+](Cc1ccc3c(c1)OCCO3)CC2)[C@H]1CCCO1 ZINC000019835669 556928050 /nfs/dbraw/zinc/92/80/50/556928050.db2.gz NLWCPUYWYINNOX-GOSISDBHSA-N 1 0 427.505 0.945 50 0 ICAARO CCc1ccc(OC[C@@H](O)Cn2c(NCC[NH+](C)C)nc3c2c(=O)[nH]c(=O)n3C)cc1 ZINC000019879899 556936926 /nfs/dbraw/zinc/93/69/26/556936926.db2.gz BHOGXUZUQXQXGH-HNNXBMFYSA-N 1 0 430.509 0.811 50 0 ICAARO CCc1ccc(OC[C@H](O)Cn2c(NCC[NH+](C)C)nc3c2c(=O)[nH]c(=O)n3C)cc1 ZINC000019879902 556936834 /nfs/dbraw/zinc/93/68/34/556936834.db2.gz BHOGXUZUQXQXGH-OAHLLOKOSA-N 1 0 430.509 0.811 50 0 ICAARO CCOC(=O)NC(=O)CSc1nnc(NC(=O)CSc2nc(N)cc(N)[nH+]2)s1 ZINC000020102682 556980646 /nfs/dbraw/zinc/98/06/46/556980646.db2.gz VMLAZHQAARUGOI-UHFFFAOYSA-N 1 0 444.524 0.588 50 0 ICAARO CC1CCN(S(=O)(=O)c2ccc3ncn(CC(=O)NCC[NH+](C)C)c(=O)c3c2)CC1 ZINC000020104575 569587029 /nfs/dbraw/zinc/58/70/29/569587029.db2.gz LPJDPLSLGPCSGR-UHFFFAOYSA-N 1 0 435.550 0.495 50 0 ICAARO CCC[NH+]1CCN(CCCNC(=O)c2ccc3c(c2)[nH]c(=O)n(CCOC)c3=O)CC1 ZINC000020117022 569335245 /nfs/dbraw/zinc/33/52/45/569335245.db2.gz MLGJATGTUNOPRW-UHFFFAOYSA-N 1 0 431.537 0.484 50 0 ICAARO CCOc1ccc([C@]2(C)C(=O)N(CN3CCOCC3)C(=O)[C@@H]2C[NH+]2CCOCC2)cc1 ZINC000020130292 556987458 /nfs/dbraw/zinc/98/74/58/556987458.db2.gz YRWJKMGBTLATSS-REWPJTCUSA-N 1 0 431.533 0.950 50 0 ICAARO CCOc1ccc([C@@]2(C)C(=O)N(CN3CCOCC3)C(=O)[C@@H]2C[NH+]2CCOCC2)cc1 ZINC000020130295 556987532 /nfs/dbraw/zinc/98/75/32/556987532.db2.gz YRWJKMGBTLATSS-NZQKXSOJSA-N 1 0 431.533 0.950 50 0 ICAARO CCOc1ccc([C@]2(C)C(=O)N(CN3CCOCC3)C(=O)[C@H]2C[NH+]2CCOCC2)cc1 ZINC000020130299 556987491 /nfs/dbraw/zinc/98/74/91/556987491.db2.gz YRWJKMGBTLATSS-OFNKIYASSA-N 1 0 431.533 0.950 50 0 ICAARO CCOc1ccc([C@@]2(C)C(=O)N(CN3CCOCC3)C(=O)[C@H]2C[NH+]2CCOCC2)cc1 ZINC000020130302 556987497 /nfs/dbraw/zinc/98/74/97/556987497.db2.gz YRWJKMGBTLATSS-NFBKMPQASA-N 1 0 431.533 0.950 50 0 ICAARO CC[NH+]1CCN(CCCNC(=O)CCNC(=O)Cn2ccc3ccccc3c2=O)CC1 ZINC000020130768 569335342 /nfs/dbraw/zinc/33/53/42/569335342.db2.gz CHTPPRYLXQXCBC-UHFFFAOYSA-N 1 0 427.549 0.652 50 0 ICAARO CC[NH+]1CCN(C[C@@H](O)COc2ccc(CN3CCN(C(C)=O)CC3)cc2OC)CC1 ZINC000020208458 556998164 /nfs/dbraw/zinc/99/81/64/556998164.db2.gz CTQQCHLATHLXMP-OAQYLSRUSA-N 1 0 434.581 0.737 50 0 ICAARO CC[NH+]1CCN(C[C@H](O)COc2ccc(CN3CCN(C(C)=O)CC3)cc2OC)CC1 ZINC000020208462 556998227 /nfs/dbraw/zinc/99/82/27/556998227.db2.gz CTQQCHLATHLXMP-NRFANRHFSA-N 1 0 434.581 0.737 50 0 ICAARO COc1ccc(CN2CCNC(=O)[C@@H]2CC(=O)N2CCC([NH+]3CCOCC3)CC2)c(F)c1 ZINC000020209848 556998621 /nfs/dbraw/zinc/99/86/21/556998621.db2.gz QEUQLBUHLXVLKT-NRFANRHFSA-N 1 0 448.539 0.848 50 0 ICAARO COc1ccc(CN2CCNC(=O)[C@H]2CC(=O)N2CCC([NH+]3CCOCC3)CC2)c(F)c1 ZINC000020209853 556998782 /nfs/dbraw/zinc/99/87/82/556998782.db2.gz QEUQLBUHLXVLKT-OAQYLSRUSA-N 1 0 448.539 0.848 50 0 ICAARO CN(C)S(=O)(=O)c1ccc2c(c1)c(=O)c(C(=O)NCCCN1CC[NH+](C)CC1)cn2C ZINC000020240216 563024237 /nfs/dbraw/zinc/02/42/37/563024237.db2.gz FAAVPWLUPJYYNL-UHFFFAOYSA-N 1 0 449.577 0.156 50 0 ICAARO O=C(Cn1nnnc1CN1CCOCC1)N1CC[NH+]([C@@H]2CCc3ccccc3C2)CC1 ZINC000020294948 557006312 /nfs/dbraw/zinc/00/63/12/557006312.db2.gz JCEWGCARDFHPPF-HXUWFJFHSA-N 1 0 425.537 0.207 50 0 ICAARO O=C(Cn1nnnc1CN1CCOCC1)N1CC[NH+]([C@H]2CCc3ccccc3C2)CC1 ZINC000020294952 557006247 /nfs/dbraw/zinc/00/62/47/557006247.db2.gz JCEWGCARDFHPPF-FQEVSTJZSA-N 1 0 425.537 0.207 50 0 ICAARO CCOCCn1c(CN2CC[NH+](Cc3ccccc3)CC2)nc2c1c(=O)[nH]c(=O)n2C ZINC000020354958 557009760 /nfs/dbraw/zinc/00/97/60/557009760.db2.gz SPUGQEBOCRAIMB-UHFFFAOYSA-N 1 0 426.521 0.778 50 0 ICAARO CC[NH+]1CCN(CCCNC(=O)C2CCN(c3nn4c(nc(C)cc4=O)s3)CC2)CC1 ZINC000020416606 569364538 /nfs/dbraw/zinc/36/45/38/569364538.db2.gz BFPYUYHYQUNZQW-UHFFFAOYSA-N 1 0 447.609 0.820 50 0 ICAARO CC[NH+]1CCN(CCCNC(=O)[C@@H]2CCCN(c3nn4c(nc(C)cc4=O)s3)C2)CC1 ZINC000020416648 569364554 /nfs/dbraw/zinc/36/45/54/569364554.db2.gz DRDMBJAECMUKRD-QGZVFWFLSA-N 1 0 447.609 0.820 50 0 ICAARO CC[NH+]1CCN(CCCNC(=O)[C@H]2CCCN(c3nn4c(nc(C)cc4=O)s3)C2)CC1 ZINC000020416651 569364632 /nfs/dbraw/zinc/36/46/32/569364632.db2.gz DRDMBJAECMUKRD-KRWDZBQOSA-N 1 0 447.609 0.820 50 0 ICAARO C[NH+]1CCN(CCNC(=O)c2ccc(CN3CC(=O)N4CCCC[C@@H]4C3=O)cc2)CC1 ZINC000020532274 523903278 /nfs/dbraw/zinc/90/32/78/523903278.db2.gz YUXDRISCBRBDKO-HXUWFJFHSA-N 1 0 427.549 0.387 50 0 ICAARO C[NH+]1CCN(CCNC(=O)c2ccc(CN3CC(=O)N4CCCC[C@H]4C3=O)cc2)CC1 ZINC000020532275 523902885 /nfs/dbraw/zinc/90/28/85/523902885.db2.gz YUXDRISCBRBDKO-FQEVSTJZSA-N 1 0 427.549 0.387 50 0 ICAARO COCCCN1C(=O)[C@@H]2[C@H](C1=O)[C@@H](CCC(N)=O)[NH2+][C@]21c2cc(Cl)ccc2NC1=O ZINC000020548984 523292759 /nfs/dbraw/zinc/29/27/59/523292759.db2.gz NUZGAAJRLNCEEO-BCEDRHLLSA-N 1 0 434.880 0.362 50 0 ICAARO COCCCN1C(=O)[C@@H]2[C@H](C1=O)[C@H](CCC(N)=O)[NH2+][C@]21c2cc(Cl)ccc2NC1=O ZINC000020548986 523291750 /nfs/dbraw/zinc/29/17/50/523291750.db2.gz NUZGAAJRLNCEEO-NCLAMWEWSA-N 1 0 434.880 0.362 50 0 ICAARO NC(=O)CC[C@@H]1[NH2+][C@@]2(C(=O)Nc3c2cccc3Cl)[C@H]2C(=O)N(C[C@@H]3CCCO3)C(=O)[C@@H]12 ZINC000020572232 526875578 /nfs/dbraw/zinc/87/55/78/526875578.db2.gz QLVGCLALYCJYMZ-DSHVSQKMSA-N 1 0 446.891 0.505 50 0 ICAARO NC(=O)CC[C@@H]1[NH2+][C@@]2(C(=O)Nc3c2cccc3Cl)[C@H]2C(=O)N(C[C@H]3CCCO3)C(=O)[C@@H]12 ZINC000020572233 526875348 /nfs/dbraw/zinc/87/53/48/526875348.db2.gz QLVGCLALYCJYMZ-XNLPXUEMSA-N 1 0 446.891 0.505 50 0 ICAARO NC(=O)CC[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 ZINC000020572367 526876314 /nfs/dbraw/zinc/87/63/14/526876314.db2.gz IHORFNLQKOWMTR-YZSUMWKZSA-N 1 0 446.891 0.505 50 0 ICAARO NC(=O)CC[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 ZINC000020572368 526876996 /nfs/dbraw/zinc/87/69/96/526876996.db2.gz IHORFNLQKOWMTR-ONBJRVCNSA-N 1 0 446.891 0.505 50 0 ICAARO COc1ccccc1CN1C(=O)[C@@H]2[C@H](C1=O)[C@@H](CCC(N)=O)[NH2+][C@]21c2ccccc2NC1=O ZINC000020610731 524445415 /nfs/dbraw/zinc/44/54/15/524445415.db2.gz QOSKODHHOYNDMK-AYFLJRIOSA-N 1 0 448.479 0.881 50 0 biogenic ICAARO COc1ccccc1CN1C(=O)[C@@H]2[C@H](C1=O)[C@H](CCC(N)=O)[NH2+][C@]21c2ccccc2NC1=O ZINC000020610733 524444450 /nfs/dbraw/zinc/44/44/50/524444450.db2.gz QOSKODHHOYNDMK-MDTICMOCSA-N 1 0 448.479 0.881 50 0 biogenic ICAARO Cc1cn2c(nc3c2c(=O)[nH]c(=O)n3C)n1CC[NH+]1CCN(Cc2ccc(F)cc2)CC1 ZINC000020675518 525943046 /nfs/dbraw/zinc/94/30/46/525943046.db2.gz MCOIXCXXISTINI-UHFFFAOYSA-N 1 0 439.495 0.941 50 0 ICAARO Cc1cn2c(nc3c2c(=O)[nH]c(=O)n3C)n1CC[NH+]1CCN(Cc2ccccc2F)CC1 ZINC000020677006 525944233 /nfs/dbraw/zinc/94/42/33/525944233.db2.gz SKOLDEAHIUHCBV-UHFFFAOYSA-N 1 0 439.495 0.941 50 0 ICAARO CC[C@@]1(c2ccc(NC(=O)C(=O)NCCCN3CC[NH+](C)CC3)cc2)CCC(=O)NC1=O ZINC000020678072 523747501 /nfs/dbraw/zinc/74/75/01/523747501.db2.gz LZQNDXURPARGDY-QHCPKHFHSA-N 1 0 443.548 0.463 50 0 ICAARO CC[C@]1(c2ccc(NC(=O)C(=O)NCCCN3CC[NH+](C)CC3)cc2)CCC(=O)NC1=O ZINC000020678077 523628451 /nfs/dbraw/zinc/62/84/51/523628451.db2.gz LZQNDXURPARGDY-HSZRJFAPSA-N 1 0 443.548 0.463 50 0 ICAARO CC[NH+]1CCN(CC(=O)N2CCC[C@@H](CNS(=O)(=O)c3ccc(OC)cc3)C2)CC1 ZINC000020997647 521672907 /nfs/dbraw/zinc/67/29/07/521672907.db2.gz RBQJVXHWCPCBAL-SFHVURJKSA-N 1 0 438.594 0.850 50 0 ICAARO CC[NH+]1CCN(CC(=O)N2CCC[C@H](CNS(=O)(=O)c3ccc(OC)cc3)C2)CC1 ZINC000020997649 521673679 /nfs/dbraw/zinc/67/36/79/521673679.db2.gz RBQJVXHWCPCBAL-GOSISDBHSA-N 1 0 438.594 0.850 50 0 ICAARO CCc1ccc(-c2cc3c(=O)n(CC(=O)NCCCN4CC[NH+](C)CC4)ncn3n2)cc1 ZINC000021017783 523853957 /nfs/dbraw/zinc/85/39/57/523853957.db2.gz LKDWDALBKJFWMZ-UHFFFAOYSA-N 1 0 437.548 0.874 50 0 ICAARO COc1ccc(-c2cc3c(=O)n(CC(=O)NCCCN4CC[NH+](C)CC4)ncn3n2)cc1 ZINC000021017809 523117231 /nfs/dbraw/zinc/11/72/31/523117231.db2.gz HOSZBHWAATUCLM-UHFFFAOYSA-N 1 0 439.520 0.320 50 0 ICAARO CC(=O)N1c2ccc(S(=O)(=O)N3CCCC3)cc2C[C@@H]1C(=O)NCC[NH+]1CCCC1 ZINC000021022457 519638832 /nfs/dbraw/zinc/63/88/32/519638832.db2.gz SEEQNXHCWNPEHM-HXUWFJFHSA-N 1 0 434.562 0.961 50 0 ICAARO CC(=O)N1c2ccc(S(=O)(=O)N3CCCC3)cc2C[C@H]1C(=O)NCC[NH+]1CCCC1 ZINC000021022464 519639097 /nfs/dbraw/zinc/63/90/97/519639097.db2.gz SEEQNXHCWNPEHM-FQEVSTJZSA-N 1 0 434.562 0.961 50 0 ICAARO CCC[NH+]1CCN(C(=O)CCc2nnc3ccc(N4CCC5(CC4)OCCO5)nn32)CC1 ZINC000021024079 519856197 /nfs/dbraw/zinc/85/61/97/519856197.db2.gz ZKMOUAMMMPNEMZ-UHFFFAOYSA-N 1 0 443.552 0.954 50 0 ICAARO CC[NH+]1CCN(CCNC(=O)[C@@H]2CCCN(c3nnc(N4CCCC4=O)s3)C2)CC1 ZINC000021026899 521682660 /nfs/dbraw/zinc/68/26/60/521682660.db2.gz NXBCTJJIALUIMX-MRXNPFEDSA-N 1 0 435.598 0.635 50 0 ICAARO CC[NH+]1CCN(CCNC(=O)[C@H]2CCCN(c3nnc(N4CCCC4=O)s3)C2)CC1 ZINC000021026911 521683280 /nfs/dbraw/zinc/68/32/80/521683280.db2.gz NXBCTJJIALUIMX-INIZCTEOSA-N 1 0 435.598 0.635 50 0 ICAARO CN(C)S(=O)(=O)c1ccc(C(=O)NC[C@@H](c2cccn2C)N2CC[NH+](C)CC2)cc1 ZINC000021153205 521978339 /nfs/dbraw/zinc/97/83/39/521978339.db2.gz NBZIAWJTQTZDTB-FQEVSTJZSA-N 1 0 433.578 0.994 50 0 ICAARO CN(C)S(=O)(=O)c1ccc(C(=O)NC[C@H](c2cccn2C)N2CC[NH+](C)CC2)cc1 ZINC000021153209 521977837 /nfs/dbraw/zinc/97/78/37/521977837.db2.gz NBZIAWJTQTZDTB-HXUWFJFHSA-N 1 0 433.578 0.994 50 0 ICAARO Cn1cccc1[C@H](CNC(=O)C(=O)Nc1ccc2c(c1)OCCO2)N1CC[NH+](C)CC1 ZINC000021156768 527407683 /nfs/dbraw/zinc/40/76/83/527407683.db2.gz RDAKWCHZYNDGOD-SFHVURJKSA-N 1 0 427.505 0.840 50 0 ICAARO Cn1cccc1[C@@H](CNC(=O)C(=O)Nc1ccc2c(c1)OCCO2)N1CC[NH+](C)CC1 ZINC000021156772 527401807 /nfs/dbraw/zinc/40/18/07/527401807.db2.gz RDAKWCHZYNDGOD-GOSISDBHSA-N 1 0 427.505 0.840 50 0 ICAARO Cn1cccc1[C@H](CNC(=O)C(=O)NCc1ccc2c(c1)OCO2)N1CC[NH+](C)CC1 ZINC000021156782 527407840 /nfs/dbraw/zinc/40/78/40/527407840.db2.gz UEADUKNNNHYALE-SFHVURJKSA-N 1 0 427.505 0.475 50 0 ICAARO Cn1cccc1[C@@H](CNC(=O)C(=O)NCc1ccc2c(c1)OCO2)N1CC[NH+](C)CC1 ZINC000021156785 527402116 /nfs/dbraw/zinc/40/21/16/527402116.db2.gz UEADUKNNNHYALE-GOSISDBHSA-N 1 0 427.505 0.475 50 0 ICAARO CCCc1cc(=O)n2nc(N3CCC(C(=O)NCCN4CC[NH+](C)CC4)CC3)sc2n1 ZINC000021166108 521345836 /nfs/dbraw/zinc/34/58/36/521345836.db2.gz FEHOMBOKXYNDMF-UHFFFAOYSA-N 1 0 447.609 0.684 50 0 ICAARO O=C(CCN(CCCN1CCOCC1)S(=O)(=O)c1cccs1)N1CC[NH2+]CC1 ZINC000021534230 526473734 /nfs/dbraw/zinc/47/37/34/526473734.db2.gz MPNJFBXKKLXCIZ-UHFFFAOYSA-N 1 0 430.596 0.283 50 0 ICAARO Cc1nn(-c2ccccc2)c2c1nc(CCC(=O)NCCN1CC[NH+](C)CC1)c(=O)n2C ZINC000021640931 527554576 /nfs/dbraw/zinc/55/45/76/527554576.db2.gz MYXPAUFLVSYBSL-UHFFFAOYSA-N 1 0 437.548 0.724 50 0 ICAARO COc1ccc(-c2cc3c(=O)n(CC(=O)NCCN4CC[NH+](C)CC4)nc(C)n3n2)cc1 ZINC000021807965 523118508 /nfs/dbraw/zinc/11/85/08/523118508.db2.gz ZWBVZHPUKRPGBT-UHFFFAOYSA-N 1 0 439.520 0.239 50 0 ICAARO CN1C(=O)c2cc(C(=O)NCC[NH+]3CCCC3)nn2C[C@@]1(C)C(=O)NCc1ccccc1 ZINC000021876241 523729374 /nfs/dbraw/zinc/72/93/74/523729374.db2.gz JNMNWUPFAJBGAW-QHCPKHFHSA-N 1 0 438.532 0.869 50 0 ICAARO CN1C(=O)c2cc(C(=O)NCC[NH+]3CCCC3)nn2C[C@]1(C)C(=O)NCc1ccccc1 ZINC000021876244 523730054 /nfs/dbraw/zinc/73/00/54/523730054.db2.gz JNMNWUPFAJBGAW-HSZRJFAPSA-N 1 0 438.532 0.869 50 0 ICAARO CN1C(=O)c2cc(C(=O)NCC[NH+](C)C)nn2C[C@]1(C)C(=O)NCc1ccc(F)cc1 ZINC000021876536 521783847 /nfs/dbraw/zinc/78/38/47/521783847.db2.gz AZBVFTONGOHTHT-OAQYLSRUSA-N 1 0 430.484 0.474 50 0 ICAARO CN1C(=O)c2cc(C(=O)NCC[NH+](C)C)nn2C[C@@]1(C)C(=O)NCc1ccc(F)cc1 ZINC000021876540 521785576 /nfs/dbraw/zinc/78/55/76/521785576.db2.gz AZBVFTONGOHTHT-NRFANRHFSA-N 1 0 430.484 0.474 50 0 ICAARO Cc1ccc(CNC(=O)[C@@]2(C)Cn3nc(C(=O)NCC[NH+](C)C)cc3C(=O)N2C)cc1 ZINC000021877028 524545467 /nfs/dbraw/zinc/54/54/67/524545467.db2.gz OCLTZYDEQFMHRQ-JOCHJYFZSA-N 1 0 426.521 0.644 50 0 ICAARO Cc1ccc(CNC(=O)[C@]2(C)Cn3nc(C(=O)NCC[NH+](C)C)cc3C(=O)N2C)cc1 ZINC000021877031 524554452 /nfs/dbraw/zinc/55/44/52/524554452.db2.gz OCLTZYDEQFMHRQ-QFIPXVFZSA-N 1 0 426.521 0.644 50 0 ICAARO CC1=C(C(=O)NCCC[N@H+]2CCC[C@@H](C)C2)C2(CCN(S(C)(=O)=O)CC2)OC1=O ZINC000021887582 520797162 /nfs/dbraw/zinc/79/71/62/520797162.db2.gz NKYSKENFVATFPV-OAHLLOKOSA-N 1 0 427.567 0.892 50 0 biogenic ICAARO CC1=C(C(=O)NCCC[N@H+]2CCC[C@H](C)C2)C2(CCN(S(C)(=O)=O)CC2)OC1=O ZINC000021887585 520797542 /nfs/dbraw/zinc/79/75/42/520797542.db2.gz NKYSKENFVATFPV-HNNXBMFYSA-N 1 0 427.567 0.892 50 0 biogenic ICAARO CC[NH+]1CCN(CCNC(=O)Cn2c3ccccc3n(Cc3ccccc3)c(=O)c2=O)CC1 ZINC000021944395 521682930 /nfs/dbraw/zinc/68/29/30/521682930.db2.gz DUDYJTWSMDTXIZ-UHFFFAOYSA-N 1 0 449.555 0.965 50 0 ICAARO C[NH+]1CCN(CCNC(=O)Cn2c3ccccc3n(Cc3ccccc3)c(=O)c2=O)CC1 ZINC000021944418 523900938 /nfs/dbraw/zinc/90/09/38/523900938.db2.gz GWWWDBNBGJZTNK-UHFFFAOYSA-N 1 0 435.528 0.575 50 0 ICAARO Cn1cnc2c1c(=O)n(CC(=O)N1CC[NH+](Cc3cccc4ccccc43)CC1)c(=O)n2C ZINC000022088958 527494931 /nfs/dbraw/zinc/49/49/31/527494931.db2.gz JDTGGVOSJPMSQF-UHFFFAOYSA-N 1 0 446.511 0.931 50 0 ICAARO Cc1nc(N2CCOCC2)[nH]c(=O)c1CCC(=O)Nc1ccc(N2CC[NH+](C)CC2)nc1 ZINC000022324629 526971472 /nfs/dbraw/zinc/97/14/72/526971472.db2.gz DBLWAUIPUZVNON-UHFFFAOYSA-N 1 0 441.536 0.633 50 0 ICAARO Cc1nc(N2CCOCC2)[nH]c(=O)c1CCC(=O)NCC1([NH+]2CCOCC2)CCCCC1 ZINC000022411305 526971250 /nfs/dbraw/zinc/97/12/50/526971250.db2.gz PZWNEPHOXZLWFZ-UHFFFAOYSA-N 1 0 447.580 0.999 50 0 ICAARO CC[NH+]1CCN(CCCNC(=O)N[C@@H]2CC(=O)N(c3ccc4c(c3)OCCO4)C2)CC1 ZINC000022575568 521680928 /nfs/dbraw/zinc/68/09/28/521680928.db2.gz DIWSPOKXQAPKNZ-QGZVFWFLSA-N 1 0 431.537 0.890 50 0 ICAARO CC[NH+]1CCN(CCCNC(=O)N[C@H]2CC(=O)N(c3ccc4c(c3)OCCO4)C2)CC1 ZINC000022575573 521681012 /nfs/dbraw/zinc/68/10/12/521681012.db2.gz DIWSPOKXQAPKNZ-KRWDZBQOSA-N 1 0 431.537 0.890 50 0 ICAARO O=C(c1cccc(S(=O)(=O)N2CCOCC2)c1)N1CCN(CC[NH+]2CCCC2)CC1 ZINC000022788769 526775893 /nfs/dbraw/zinc/77/58/93/526775893.db2.gz PSCRHJSOAUZCSW-UHFFFAOYSA-N 1 0 436.578 0.561 50 0 ICAARO Cc1cn2c(nc3c2c(=O)[nH]c(=O)n3C)n1CCN1CC[NH+](CCc2ccccc2)CC1 ZINC000022816419 525942224 /nfs/dbraw/zinc/94/22/24/525942224.db2.gz VXOYPTIWTHEWIG-UHFFFAOYSA-N 1 0 435.532 0.845 50 0 ICAARO O=C(CCn1cnnn1)N1CCC[C@@H]([NH+]2CCN(Cc3ccc4c(c3)OCO4)CC2)C1 ZINC000022852489 526688815 /nfs/dbraw/zinc/68/88/15/526688815.db2.gz QPBMLJPZAHJREE-GOSISDBHSA-N 1 0 427.509 0.601 50 0 ICAARO O=C(CCn1cnnn1)N1CCC[C@H]([NH+]2CCN(Cc3ccc4c(c3)OCO4)CC2)C1 ZINC000022852491 526687794 /nfs/dbraw/zinc/68/77/94/526687794.db2.gz QPBMLJPZAHJREE-SFHVURJKSA-N 1 0 427.509 0.601 50 0 ICAARO Cc1cccc(NC(=O)CN2CCN(CN3C(=O)NC4(CC[NH+](C)CC4)C3=O)CC2)c1C ZINC000022932286 557050499 /nfs/dbraw/zinc/05/04/99/557050499.db2.gz LWAOWZPWTDLQGM-UHFFFAOYSA-N 1 0 442.564 0.833 50 0 ICAARO CC1CCN(c2nn3c(ncc(C(=O)NCCCN4CC[NH+](C)CC4)c3=O)s2)CC1 ZINC000022937374 556506273 /nfs/dbraw/zinc/50/62/73/556506273.db2.gz GRCUUMHJJGBUED-UHFFFAOYSA-N 1 0 433.582 0.755 50 0 ICAARO CC[NH+]1CCN(CCNC(=O)c2cnc3sc(N4CCC(C)CC4)nn3c2=O)CC1 ZINC000022937377 556506264 /nfs/dbraw/zinc/50/62/64/556506264.db2.gz ZKANQQURGNRJBR-UHFFFAOYSA-N 1 0 433.582 0.755 50 0 ICAARO CCC[NH+]1CCN(CCCNC(=O)c2cnc3sc(N4CCOCC4)nn3c2=O)CC1 ZINC000022937379 556506249 /nfs/dbraw/zinc/50/62/49/556506249.db2.gz IZKXYBKRNUROSZ-UHFFFAOYSA-N 1 0 449.581 0.135 50 0 ICAARO CC[NH+]1CCN(CCNC(=O)c2cnc3sc(N4CCCCCC4)nn3c2=O)CC1 ZINC000022937381 556506160 /nfs/dbraw/zinc/50/61/60/556506160.db2.gz FTUSFUNRJKOVIA-UHFFFAOYSA-N 1 0 433.582 0.899 50 0 ICAARO Cn1ccc2cc(S(=O)(=O)N3CCC(C(=O)NCCN4CC[NH+](C)CC4)CC3)ccc21 ZINC000022937901 556504632 /nfs/dbraw/zinc/50/46/32/556504632.db2.gz HWXIWZBISJLOHI-UHFFFAOYSA-N 1 0 447.605 0.943 50 0 ICAARO Cn1ccc2cc(S(=O)(=O)N3CCC[C@@H](C(=O)NCCN4CC[NH+](C)CC4)C3)ccc21 ZINC000022937913 556504815 /nfs/dbraw/zinc/50/48/15/556504815.db2.gz DVDZCSQTAFTOMA-LJQANCHMSA-N 1 0 447.605 0.943 50 0 ICAARO Cn1ccc2cc(S(=O)(=O)N3CCC[C@H](C(=O)NCCN4CC[NH+](C)CC4)C3)ccc21 ZINC000022937915 556506496 /nfs/dbraw/zinc/50/64/96/556506496.db2.gz DVDZCSQTAFTOMA-IBGZPJMESA-N 1 0 447.605 0.943 50 0 ICAARO CCc1cccc(OC[C@@H](O)Cn2c(NCC[NH+](C)C)nc3c2c(=O)[nH]c(=O)n3C)c1 ZINC000023114512 521778979 /nfs/dbraw/zinc/77/89/79/521778979.db2.gz FEGCGGIBQUYOHV-HNNXBMFYSA-N 1 0 430.509 0.811 50 0 ICAARO CCc1cccc(OC[C@H](O)Cn2c(NCC[NH+](C)C)nc3c2c(=O)[nH]c(=O)n3C)c1 ZINC000023114513 557005589 /nfs/dbraw/zinc/00/55/89/557005589.db2.gz FEGCGGIBQUYOHV-OAHLLOKOSA-N 1 0 430.509 0.811 50 0 ICAARO CCOC(=O)Cn1c(=O)c2c(nc3n(CCC[NH+]4CCOCC4)c(C)c(C)n32)n(C)c1=O ZINC000023114859 557005548 /nfs/dbraw/zinc/00/55/48/557005548.db2.gz AYHXXRAALUQPLD-UHFFFAOYSA-N 1 0 446.508 0.052 50 0 ICAARO Cc1ccc(OC[C@H](O)Cn2c(NCC[NH+](C)C)nc3c2c(=O)[nH]c(=O)n3C)cc1C ZINC000023115133 557005622 /nfs/dbraw/zinc/00/56/22/557005622.db2.gz TZXMAWYHVCLSOI-OAHLLOKOSA-N 1 0 430.509 0.866 50 0 ICAARO Cc1ccc(OC[C@@H](O)Cn2c(NCC[NH+](C)C)nc3c2c(=O)[nH]c(=O)n3C)cc1C ZINC000023115135 557005582 /nfs/dbraw/zinc/00/55/82/557005582.db2.gz TZXMAWYHVCLSOI-HNNXBMFYSA-N 1 0 430.509 0.866 50 0 ICAARO CCOC(=O)c1ccc(N2CCN(CN3C(=O)NC4(CC[NH+](C)CC4)C3=O)CC2)nc1 ZINC000023145178 557026825 /nfs/dbraw/zinc/02/68/25/557026825.db2.gz HTUNGNWWUDVGET-UHFFFAOYSA-N 1 0 430.509 0.354 50 0 ICAARO CC(C)[C@@H](CNC(=O)C1CCN(S(=O)(=O)c2cc(C(N)=O)n(C)c2)CC1)[NH+](C)C ZINC000023188897 557072383 /nfs/dbraw/zinc/07/23/83/557072383.db2.gz RCKCBLPZARVNNI-QGZVFWFLSA-N 1 0 427.571 0.227 50 0 ICAARO CC(C)[C@H](CNC(=O)C1CCN(S(=O)(=O)c2cc(C(N)=O)n(C)c2)CC1)[NH+](C)C ZINC000023188899 557072214 /nfs/dbraw/zinc/07/22/14/557072214.db2.gz RCKCBLPZARVNNI-KRWDZBQOSA-N 1 0 427.571 0.227 50 0 ICAARO C[NH+]1CCC2(CC1)NC(=O)N(CN1CCN(CC(=O)Nc3ccccc3Cl)CC1)C2=O ZINC000023257532 557079918 /nfs/dbraw/zinc/07/99/18/557079918.db2.gz UUHHEDBFXQJLRH-UHFFFAOYSA-N 1 0 448.955 0.870 50 0 ICAARO O=C(CN1CCN([C@@H]2CCS(=O)(=O)C2)CC1)NC1CC[NH+](Cc2ccccc2)CC1 ZINC000023290443 557082033 /nfs/dbraw/zinc/08/20/33/557082033.db2.gz LNCRQDYHDFCWIV-OAQYLSRUSA-N 1 0 434.606 0.572 50 0 ICAARO O=C(CN1CCN([C@H]2CCS(=O)(=O)C2)CC1)NC1CC[NH+](Cc2ccccc2)CC1 ZINC000023290445 557082176 /nfs/dbraw/zinc/08/21/76/557082176.db2.gz LNCRQDYHDFCWIV-NRFANRHFSA-N 1 0 434.606 0.572 50 0 ICAARO O=C(Cn1nnnc1CN1CCOCC1)N1CCC[N@H+](CCCc2ccccc2)CC1 ZINC000023337738 557084887 /nfs/dbraw/zinc/08/48/87/557084887.db2.gz RJTUQKFEQBEYRY-UHFFFAOYSA-N 1 0 427.553 0.672 50 0 ICAARO O=C(CN1CCOC1=O)N1CCC[C@@H]([NH+]2CCN(Cc3ccc4c(c3)OCO4)CC2)C1 ZINC000023374264 568613591 /nfs/dbraw/zinc/61/35/91/568613591.db2.gz QFZIDNLVZZAKTR-GOSISDBHSA-N 1 0 430.505 0.976 50 0 ICAARO O=C(CN1CCOC1=O)N1CCC[C@H]([NH+]2CCN(Cc3ccc4c(c3)OCO4)CC2)C1 ZINC000023374265 526787055 /nfs/dbraw/zinc/78/70/55/526787055.db2.gz QFZIDNLVZZAKTR-SFHVURJKSA-N 1 0 430.505 0.976 50 0 ICAARO NC(=O)c1nn(CC(=O)NCC2([NH+]3CCOCC3)CCCCC2)c(=O)c2ccccc21 ZINC000023674994 557105613 /nfs/dbraw/zinc/10/56/13/557105613.db2.gz JMFXAOACYHZKFL-UHFFFAOYSA-N 1 0 427.505 0.647 50 0 ICAARO CC[NH+]1CCN(CC(=O)N2CCN(S(=O)(=O)c3cc(OC)ccc3OC)CC2)CC1 ZINC000023694485 557371542 /nfs/dbraw/zinc/37/15/42/557371542.db2.gz VROCJAXOXSQYGT-UHFFFAOYSA-N 1 0 440.566 0.174 50 0 ICAARO Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CSc1nc(N)cc(N)[nH+]1 ZINC000024766368 557165245 /nfs/dbraw/zinc/16/52/45/557165245.db2.gz RYYOZHQTDFBYIZ-UHFFFAOYSA-N 1 0 438.535 0.701 50 0 ICAARO Cn1c2ncn(CCC(=O)NC[C@H](c3cccs3)[NH+]3CCCC3)c2c(=O)n(C)c1=O ZINC000027145887 557257829 /nfs/dbraw/zinc/25/78/29/557257829.db2.gz YDUWYVDFODBJOS-CQSZACIVSA-N 1 0 430.534 0.839 50 0 ICAARO Cn1c2ncn(CCC(=O)NC[C@@H](c3cccs3)[NH+]3CCCC3)c2c(=O)n(C)c1=O ZINC000027145892 557257891 /nfs/dbraw/zinc/25/78/91/557257891.db2.gz 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CCOC(=O)[C@@H]1C([O-])=NC(N2CC[NH+](C)CC2)=[NH+][C@H]1c1ccc(OC)c(OC)c1OC ZINC000049757735 556707481 /nfs/dbraw/zinc/70/74/81/556707481.db2.gz WQIVVYPEDUEICF-HOTGVXAUSA-N 1 0 434.493 0.666 50 0 ICAARO CCOC(=O)[C@H]1C([O-])=NC(N2CC[NH+](C)CC2)=[NH+][C@@H]1c1ccc(OC)c(OC)c1OC ZINC000049757736 556707442 /nfs/dbraw/zinc/70/74/42/556707442.db2.gz WQIVVYPEDUEICF-HZPDHXFCSA-N 1 0 434.493 0.666 50 0 ICAARO CCOC(=O)[C@@H]1C([O-])=NC(N2CC[NH+](C)CC2)=[NH+][C@@H]1c1ccc(OC)c(OC)c1OC ZINC000049757737 556707415 /nfs/dbraw/zinc/70/74/15/556707415.db2.gz WQIVVYPEDUEICF-JKSUJKDBSA-N 1 0 434.493 0.666 50 0 ICAARO CCOC(=O)[C@H]1C([O-])=NC(N2CC[NH+](C)CC2)=[NH+][C@H]1c1cc(OC)c(OC)c(OC)c1 ZINC000050043863 557369771 /nfs/dbraw/zinc/36/97/71/557369771.db2.gz ZPYIPTZBCBWIOO-SJORKVTESA-N 1 0 434.493 0.666 50 0 ICAARO CCOC(=O)[C@@H]1C([O-])=NC(N2CC[NH+](C)CC2)=[NH+][C@H]1c1cc(OC)c(OC)c(OC)c1 ZINC000050043864 557369790 /nfs/dbraw/zinc/36/97/90/557369790.db2.gz ZPYIPTZBCBWIOO-IRXDYDNUSA-N 1 0 434.493 0.666 50 0 ICAARO CCOC(=O)[C@H]1C([O-])=NC(N2CC[NH+](C)CC2)=[NH+][C@@H]1c1cc(OC)c(OC)c(OC)c1 ZINC000050043865 557369901 /nfs/dbraw/zinc/36/99/01/557369901.db2.gz ZPYIPTZBCBWIOO-IAGOWNOFSA-N 1 0 434.493 0.666 50 0 ICAARO CCOC(=O)[C@@H]1C([O-])=NC(N2CC[NH+](C)CC2)=[NH+][C@@H]1c1cc(OC)c(OC)c(OC)c1 ZINC000050043866 557369801 /nfs/dbraw/zinc/36/98/01/557369801.db2.gz ZPYIPTZBCBWIOO-DLBZAZTESA-N 1 0 434.493 0.666 50 0 ICAARO Cn1c(=O)cc(C(=O)N2CCC[C@H]([NH+]3CCN(c4ccc(F)cc4)CC3)C2)n(C)c1=O ZINC000055384061 556740836 /nfs/dbraw/zinc/74/08/36/556740836.db2.gz IHTMDAQJAYBREW-SFHVURJKSA-N 1 0 429.496 0.650 50 0 ICAARO Cn1c(=O)cc(C(=O)N2CCC[C@@H]([NH+]3CCN(c4ccc(F)cc4)CC3)C2)n(C)c1=O ZINC000055384063 556740721 /nfs/dbraw/zinc/74/07/21/556740721.db2.gz IHTMDAQJAYBREW-GOSISDBHSA-N 1 0 429.496 0.650 50 0 ICAARO CCS(=O)(=O)N(C)CCCNC(=O)C(=O)Nc1ccccc1N1CC[NH+](C)CC1 ZINC000058010469 556753036 /nfs/dbraw/zinc/75/30/36/556753036.db2.gz XKHJKNIHTKJISW-UHFFFAOYSA-N 1 0 425.555 0.165 50 0 ICAARO CC[NH+]1CCN(c2ccccc2NC(=O)NCCN2CCN(S(C)(=O)=O)CC2)CC1 ZINC000058066414 556756403 /nfs/dbraw/zinc/75/64/03/556756403.db2.gz PSRFBSUKSMMEQK-UHFFFAOYSA-N 1 0 438.598 0.527 50 0 ICAARO NS(=O)(=O)c1ccc(CNC(=O)[C@H]2CCCN2C(=O)[C@@H]([NH3+])Cc2ccccc2)cc1 ZINC000058158700 569449108 /nfs/dbraw/zinc/44/91/08/569449108.db2.gz HEVMICVOMKVHMA-RBUKOAKNSA-N 1 0 430.530 0.511 50 0 ICAARO NS(=O)(=O)c1ccc(CNC(=O)[C@H]2CCCN2C(=O)[C@H]([NH3+])Cc2ccccc2)cc1 ZINC000058158702 569449077 /nfs/dbraw/zinc/44/90/77/569449077.db2.gz HEVMICVOMKVHMA-RTBURBONSA-N 1 0 430.530 0.511 50 0 ICAARO NS(=O)(=O)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@H]([NH3+])Cc2ccccc2)cc1 ZINC000058158707 569449105 /nfs/dbraw/zinc/44/91/05/569449105.db2.gz HEVMICVOMKVHMA-MOPGFXCFSA-N 1 0 430.530 0.511 50 0 ICAARO COCCN(CCC[NH+](C)C)C(=O)NCc1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000058175375 556769106 /nfs/dbraw/zinc/76/91/06/556769106.db2.gz XQGXMNDLACGTSG-UHFFFAOYSA-N 1 0 442.582 0.817 50 0 ICAARO COCCNS(=O)(=O)c1ccc(C(=O)NCCC[N@@H+]2CCC[C@H]2C(=O)N(C)C)cc1 ZINC000058251100 556775728 /nfs/dbraw/zinc/77/57/28/556775728.db2.gz ILDQWHYJPZGSOK-SFHVURJKSA-N 1 0 440.566 0.284 50 0 ICAARO COCCNS(=O)(=O)c1ccc(C(=O)NCCC[N@@H+]2CCC[C@@H]2C(=O)N(C)C)cc1 ZINC000058251105 556775800 /nfs/dbraw/zinc/77/58/00/556775800.db2.gz ILDQWHYJPZGSOK-GOSISDBHSA-N 1 0 440.566 0.284 50 0 ICAARO O=C(NC1CC[NH+](Cc2ccccc2)CC1)C1=NN([C@@H]2CCS(=O)(=O)C2)C(=O)CC1 ZINC000061721581 556811166 /nfs/dbraw/zinc/81/11/66/556811166.db2.gz OPSBMZSHOCFAPC-GOSISDBHSA-N 1 0 432.546 0.933 50 0 ICAARO O=C(NC1CC[NH+](Cc2ccccc2)CC1)C1=NN([C@H]2CCS(=O)(=O)C2)C(=O)CC1 ZINC000061721582 556811259 /nfs/dbraw/zinc/81/12/59/556811259.db2.gz OPSBMZSHOCFAPC-SFHVURJKSA-N 1 0 432.546 0.933 50 0 ICAARO CC[NH+](CC)CCNC(=O)CCC(=O)N1CCc2c(c(C(=O)N3CCCC3)nn2C)C1 ZINC000064565435 568932361 /nfs/dbraw/zinc/93/23/61/568932361.db2.gz HYTMGMKUBSYEPY-UHFFFAOYSA-N 1 0 432.569 0.779 50 0 ICAARO Cn1nc(C(=O)N2CCCC2)c2c1CCN(C(=O)CCC(=O)NCC[NH+]1CCCCC1)C2 ZINC000064565444 568932341 /nfs/dbraw/zinc/93/23/41/568932341.db2.gz FKBCFGSPHSSKSL-UHFFFAOYSA-N 1 0 444.580 0.923 50 0 ICAARO CCC[NH+]1CCN(C(=O)CCC(=O)N2CCc3c(c(C(=O)N4CCCC4)nn3C)C2)CC1 ZINC000064565445 568932327 /nfs/dbraw/zinc/93/23/27/568932327.db2.gz RCLYCMTUXARFFR-UHFFFAOYSA-N 1 0 444.580 0.875 50 0 ICAARO Cn1nc(C(=O)N2CCCC2)c2c1CCN(C(=O)CCC(=O)NCCC[NH+]1CCCC1)C2 ZINC000064565467 568932351 /nfs/dbraw/zinc/93/23/51/568932351.db2.gz FKXNGUSCXDRPGO-UHFFFAOYSA-N 1 0 444.580 0.923 50 0 ICAARO Cn1nc(C(=O)N2CCCCC2)c2c1CCN(C(=O)CCC(=O)NCC[NH+]1CCCC1)C2 ZINC000064565523 568932501 /nfs/dbraw/zinc/93/25/01/568932501.db2.gz PHWNWVHACCSMLZ-UHFFFAOYSA-N 1 0 444.580 0.923 50 0 ICAARO CC[NH+](CC)CCNC(=O)CCC(=O)N1CCc2c(c(C(=O)N3CCOCC3)nn2C)C1 ZINC000064565540 568932495 /nfs/dbraw/zinc/93/24/95/568932495.db2.gz ROGQCGISGSFKKX-UHFFFAOYSA-N 1 0 448.568 0.015 50 0 ICAARO CC[NH+]1CCN(CCCNC(=O)C(=O)Nc2cccc(C(=O)N3CCSCC3)c2)CC1 ZINC000064764273 568952922 /nfs/dbraw/zinc/95/29/22/568952922.db2.gz ITRVJNOTLAFLGU-UHFFFAOYSA-N 1 0 447.605 0.958 50 0 ICAARO C[C@@H]1CCCN(c2nn3c(nc(=O)cc3C(=O)NCCCN3CC[NH+](C)CC3)s2)C1 ZINC000064836827 568969420 /nfs/dbraw/zinc/96/94/20/568969420.db2.gz GZWNIIVMNCZSEO-OAHLLOKOSA-N 1 0 433.582 0.755 50 0 ICAARO C[C@H]1CCCN(c2nn3c(nc(=O)cc3C(=O)NCCCN3CC[NH+](C)CC3)s2)C1 ZINC000064836829 568969403 /nfs/dbraw/zinc/96/94/03/568969403.db2.gz GZWNIIVMNCZSEO-HNNXBMFYSA-N 1 0 433.582 0.755 50 0 ICAARO Cn1c(=O)cc(C(=O)N(Cc2ccco2)C2CC[NH+](C)CC2)c2c(=O)n(C)c(=O)n(C)c21 ZINC000064925987 568986596 /nfs/dbraw/zinc/98/65/96/568986596.db2.gz TXJSJINPBFRPFP-UHFFFAOYSA-N 1 0 441.488 0.266 50 0 ICAARO CC[NH+]1CCN(CCNC(=O)Cn2nc(C)c3nn(-c4ccccc4)c(C)c3c2=O)CC1 ZINC000064970754 569076431 /nfs/dbraw/zinc/07/64/31/569076431.db2.gz KGKLYAARUAKYBJ-UHFFFAOYSA-N 1 0 437.548 0.953 50 0 ICAARO Cn1cnc2c(C(=O)NCCN3CC[NH+](C)CC3)nn(-c3ccc(Cl)cc3)c2c1=O ZINC000064991903 569084345 /nfs/dbraw/zinc/08/43/45/569084345.db2.gz BSATWPYYTVPLHY-UHFFFAOYSA-N 1 0 429.912 0.750 50 0 ICAARO Cn1c2ccc(S(=O)(=O)N3CCC(C(=O)NCC[NH+](C)C)CC3)cc2sc1=O ZINC000065022012 569089083 /nfs/dbraw/zinc/08/90/83/569089083.db2.gz AOCUCSDYSLUGLB-UHFFFAOYSA-N 1 0 426.564 0.679 50 0 ICAARO COCCNC(=O)c1cc(NS(=O)(=O)c2ccc(F)cc2)cnc1N1CC[NH2+]CC1 ZINC000065025112 569090374 /nfs/dbraw/zinc/09/03/74/569090374.db2.gz KRXAUXDJKKMNMG-UHFFFAOYSA-N 1 0 437.497 0.807 50 0 ICAARO COCCNC(=O)c1cc(NS(=O)(=O)c2ccc(OC)cc2)cnc1N1CC[NH2+]CC1 ZINC000065025127 569090385 /nfs/dbraw/zinc/09/03/85/569090385.db2.gz NTSHVQUEWIFCEG-UHFFFAOYSA-N 1 0 449.533 0.677 50 0 ICAARO COCCNC(=O)c1cc(NS(=O)(=O)c2ccc(C)cc2)cnc1N1CC[NH2+]CC1 ZINC000065025173 569090499 /nfs/dbraw/zinc/09/04/99/569090499.db2.gz WDQHJWJZLXUVKM-UHFFFAOYSA-N 1 0 433.534 0.977 50 0 ICAARO Cc1noc(C)c1S(=O)(=O)N1CCC(CC(=O)NCCCN2CC[NH+](C)CC2)CC1 ZINC000065061348 569096384 /nfs/dbraw/zinc/09/63/84/569096384.db2.gz FTQKYTUJSNHMBH-UHFFFAOYSA-N 1 0 441.598 0.836 50 0 ICAARO Cc1noc(C)c1S(=O)(=O)N1CCC(CC(=O)NCCN2CC[NH+](C)CC2)CC1 ZINC000065061361 569096417 /nfs/dbraw/zinc/09/64/17/569096417.db2.gz KXEGFRSRODJETP-UHFFFAOYSA-N 1 0 427.571 0.446 50 0 ICAARO Cc1noc(C)c1S(=O)(=O)N1CCC([C@@H](C)C(=O)NCCN2CC[NH+](C)CC2)CC1 ZINC000065061542 569097022 /nfs/dbraw/zinc/09/70/22/569097022.db2.gz INILDXFNHYCJTH-OAHLLOKOSA-N 1 0 441.598 0.692 50 0 ICAARO Cc1noc(C)c1S(=O)(=O)N1CCC([C@H](C)C(=O)NCCN2CC[NH+](C)CC2)CC1 ZINC000065061543 569097105 /nfs/dbraw/zinc/09/71/05/569097105.db2.gz INILDXFNHYCJTH-HNNXBMFYSA-N 1 0 441.598 0.692 50 0 ICAARO C[NH+]1CCN(CCCNC(=O)c2nc(CCS(=O)(=O)c3ccc(F)cc3)no2)CC1 ZINC000065117556 569107669 /nfs/dbraw/zinc/10/76/69/569107669.db2.gz RGUGPVFPABRMRA-UHFFFAOYSA-N 1 0 439.513 0.592 50 0 ICAARO O=c1cc(CN2CCC[C@@H]([NH+]3CCN(Cc4ccc5c(c4)OCO5)CC3)C2)[nH]c(=O)[nH]1 ZINC000072153797 556899643 /nfs/dbraw/zinc/89/96/43/556899643.db2.gz ITEUMPCMBTTXEE-GOSISDBHSA-N 1 0 427.505 0.574 50 0 ICAARO O=c1cc(CN2CCC[C@H]([NH+]3CCN(Cc4ccc5c(c4)OCO5)CC3)C2)[nH]c(=O)[nH]1 ZINC000072153798 556899603 /nfs/dbraw/zinc/89/96/03/556899603.db2.gz ITEUMPCMBTTXEE-SFHVURJKSA-N 1 0 427.505 0.574 50 0 ICAARO COCCNS(=O)(=O)c1ccc(C(=O)N2CCC(C[NH+]3CCN(C)CC3)CC2)cc1 ZINC000072275307 556456023 /nfs/dbraw/zinc/45/60/23/556456023.db2.gz ZTUQCKVVUWHTST-UHFFFAOYSA-N 1 0 438.594 0.711 50 0 ICAARO Cc1ccc2c(c1)C(=O)N(CCC(=O)Nc1cnn(CC(=O)NCC[NH+](C)C)c1)C2=O ZINC000072295448 556519974 /nfs/dbraw/zinc/51/99/74/556519974.db2.gz DAYXUCKMUKJFQX-UHFFFAOYSA-N 1 0 426.477 0.494 50 0 ICAARO CC[NH+](CC)[C@H](CNC(=O)c1cc(S(=O)(=O)NCC(N)=O)c[nH]1)Cc1ccccc1 ZINC000072301464 556525195 /nfs/dbraw/zinc/52/51/95/556525195.db2.gz WIMWCQSLLPSXLT-INIZCTEOSA-N 1 0 435.550 0.461 50 0 ICAARO CC[NH+](CC)[C@@H](CNC(=O)c1cc(S(=O)(=O)NCC(N)=O)c[nH]1)Cc1ccccc1 ZINC000072301465 556525139 /nfs/dbraw/zinc/52/51/39/556525139.db2.gz WIMWCQSLLPSXLT-MRXNPFEDSA-N 1 0 435.550 0.461 50 0 ICAARO O=C(NCCCC[NH+]1CCOCC1)[C@@H]1CN(Cc2nc3ccccc3c(=O)[nH]2)CCO1 ZINC000072301561 557226209 /nfs/dbraw/zinc/22/62/09/557226209.db2.gz HDXTZWIIAXFERS-IBGZPJMESA-N 1 0 429.521 0.353 50 0 ICAARO O=C(NCCCC[NH+]1CCOCC1)[C@H]1CN(Cc2nc3ccccc3c(=O)[nH]2)CCO1 ZINC000072301562 556525172 /nfs/dbraw/zinc/52/51/72/556525172.db2.gz HDXTZWIIAXFERS-LJQANCHMSA-N 1 0 429.521 0.353 50 0 ICAARO O=C(CCN1C[C@@H](O)[C@@H]([NH+]2CCCC2)C1)Nc1cccc(S(=O)(=O)N2CCCC2)c1 ZINC000072308550 556565319 /nfs/dbraw/zinc/56/53/19/556565319.db2.gz DAJLFANXTYIXFR-VQTJNVASSA-N 1 0 436.578 0.941 50 0 ICAARO O=C(CCN1C[C@@H](O)[C@H]([NH+]2CCCC2)C1)Nc1cccc(S(=O)(=O)N2CCCC2)c1 ZINC000072308551 556565341 /nfs/dbraw/zinc/56/53/41/556565341.db2.gz DAJLFANXTYIXFR-WOJBJXKFSA-N 1 0 436.578 0.941 50 0 ICAARO COCCNC(=O)Cn1cc(NC(=O)N2CCC(C[N@H+]3C[C@@H](C)O[C@@H](C)C3)CC2)cn1 ZINC000072309766 557330631 /nfs/dbraw/zinc/33/06/31/557330631.db2.gz CARXHZUAKWAATB-CALCHBBNSA-N 1 0 436.557 0.999 50 0 ICAARO COCCNC(=O)Cn1cc(NC(=O)N2CCC(C[NH+]3C[C@H](C)O[C@@H](C)C3)CC2)cn1 ZINC000072309767 556573086 /nfs/dbraw/zinc/57/30/86/556573086.db2.gz CARXHZUAKWAATB-IRXDYDNUSA-N 1 0 436.557 0.999 50 0 ICAARO COCCNC(=O)Cn1cc(NC(=O)N2CCC(C[NH+]3C[C@@H](C)O[C@H](C)C3)CC2)cn1 ZINC000072309768 556573134 /nfs/dbraw/zinc/57/31/34/556573134.db2.gz CARXHZUAKWAATB-IAGOWNOFSA-N 1 0 436.557 0.999 50 0 ICAARO C[C@@H]1CN=C(N2CCN(CC(=O)NCCc3ccc(S(N)(=O)=O)cc3)CC2)S1 ZINC000072312023 556596549 /nfs/dbraw/zinc/59/65/49/556596549.db2.gz MENVUDICQQXELJ-CQSZACIVSA-N 1 0 425.580 0.102 50 0 ICAARO C[C@H]1CN=C(N2CCN(CC(=O)NCCc3ccc(S(N)(=O)=O)cc3)CC2)S1 ZINC000072312024 556596524 /nfs/dbraw/zinc/59/65/24/556596524.db2.gz MENVUDICQQXELJ-AWEZNQCLSA-N 1 0 425.580 0.102 50 0 ICAARO COCCn1c(N)c(C(=O)CN(C)Cc2cccc(OCC[NH+](C)C)c2)c(=O)[nH]c1=O ZINC000072314355 556699737 /nfs/dbraw/zinc/69/97/37/556699737.db2.gz DYORPGUIXJBUBL-UHFFFAOYSA-N 1 0 433.509 0.020 50 0 ICAARO COc1ccc(S(=O)(=O)N2CCOCC2)cc1CCC(=O)NC1CC[NH+](C)CC1 ZINC000072441832 556973057 /nfs/dbraw/zinc/97/30/57/556973057.db2.gz ZFGVYWUDUPADQO-UHFFFAOYSA-N 1 0 425.551 0.859 50 0 ICAARO C[C@@H](CN1CC[NH+](C)CC1)NC(=O)C(=O)Nc1ccc(CN2C(=O)CSC2=O)cc1 ZINC000079023634 569322581 /nfs/dbraw/zinc/32/25/81/569322581.db2.gz SIGZOQMYYMGGBJ-AWEZNQCLSA-N 1 0 433.534 0.573 50 0 ICAARO C[C@H](CN1CC[NH+](C)CC1)NC(=O)C(=O)Nc1ccc(CN2C(=O)CSC2=O)cc1 ZINC000079023641 569322591 /nfs/dbraw/zinc/32/25/91/569322591.db2.gz SIGZOQMYYMGGBJ-CQSZACIVSA-N 1 0 433.534 0.573 50 0 ICAARO Cc1c(NC(=O)C(=O)Nc2cnn(CC[NH+](C)C)c2)cccc1S(=O)(=O)NC1CC1 ZINC000079111289 569326145 /nfs/dbraw/zinc/32/61/45/569326145.db2.gz NMFNZOALEFVOED-UHFFFAOYSA-N 1 0 434.522 0.771 50 0 ICAARO CN(C)S(=O)(=O)N1CCN(Cc2c(O)c(=O)cc(C[NH+]3CCCCCC3)n2C)CC1 ZINC000079479384 569330825 /nfs/dbraw/zinc/33/08/25/569330825.db2.gz SOBCBNPJGGAVKF-UHFFFAOYSA-N 1 0 441.598 0.391 50 0 ICAARO Cn1c(C[NH+]2CCCCC2)cc(=O)c(O)c1CN1CCN([C@@H]2CCS(=O)(=O)C2)CC1 ZINC000079482874 569331005 /nfs/dbraw/zinc/33/10/05/569331005.db2.gz FBQGEAAVZBOBMX-QGZVFWFLSA-N 1 0 438.594 0.382 50 0 ICAARO Cn1c(C[NH+]2CCCCC2)cc(=O)c(O)c1CN1CCN([C@H]2CCS(=O)(=O)C2)CC1 ZINC000079482879 569330970 /nfs/dbraw/zinc/33/09/70/569330970.db2.gz FBQGEAAVZBOBMX-KRWDZBQOSA-N 1 0 438.594 0.382 50 0 ICAARO CN(C)S(=O)(=O)c1ccc2c(c1)N(C(=O)C(=O)Nc1cnn(CC[NH+](C)C)c1)CC2 ZINC000083851153 568783169 /nfs/dbraw/zinc/78/31/69/568783169.db2.gz PUNRSOCTYMPJPE-UHFFFAOYSA-N 1 0 434.522 0.223 50 0 ICAARO Cc1nc(N2CCC[C@H](N3CCNC3=O)C2)cc(N2CCC[C@H](N3CCNC3=O)C2)[nH+]1 ZINC000084271850 568796738 /nfs/dbraw/zinc/79/67/38/568796738.db2.gz PICIAGCMAALBPT-IRXDYDNUSA-N 1 0 428.541 0.773 50 0 ICAARO Cc1nc(N2CCC[C@@H](N3CCNC3=O)C2)cc(N2CCC[C@H](N3CCNC3=O)C2)[nH+]1 ZINC000084271854 568796853 /nfs/dbraw/zinc/79/68/53/568796853.db2.gz PICIAGCMAALBPT-CALCHBBNSA-N 1 0 428.541 0.773 50 0 ICAARO Cn1c(C[N@@H+]2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)cc(=O)c(O)c1CN1CCOCC1 ZINC000085877433 568838323 /nfs/dbraw/zinc/83/83/23/568838323.db2.gz QRXRUVLSCRTADO-SJORKVTESA-N 1 0 426.517 0.704 50 0 biogenic ICAARO COc1ncccc1CNC(=O)C(=O)Nc1ccc(OCCN2CC[NH+](C)CC2)cc1 ZINC000089382704 568921500 /nfs/dbraw/zinc/92/15/00/568921500.db2.gz AIPAAAVLZQYODU-UHFFFAOYSA-N 1 0 427.505 0.971 50 0 ICAARO C[C@H](C(=O)NCCc1ccc(S(N)(=O)=O)cc1)[N@@H+]1CC[C@@H]2[C@H](CCC(=O)N2C2CC2)C1 ZINC000089478717 568926581 /nfs/dbraw/zinc/92/65/81/568926581.db2.gz DXZXBEFWPCTDPG-WRWLIDTKSA-N 1 0 448.589 0.857 50 0 ICAARO CC(C)(C)OC(=O)N1CCC[C@@H]1C(=O)NC[C@@H]1CCC[N@H+](CCN2C(=O)CNC2=O)C1 ZINC000089661994 569160758 /nfs/dbraw/zinc/16/07/58/569160758.db2.gz POZVANRBDPASHR-JKSUJKDBSA-N 1 0 437.541 0.766 50 0 ICAARO CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)NC[C@@H]1CCC[N@H+](CCN2C(=O)CNC2=O)C1 ZINC000089661999 569160794 /nfs/dbraw/zinc/16/07/94/569160794.db2.gz POZVANRBDPASHR-HOTGVXAUSA-N 1 0 437.541 0.766 50 0 ICAARO CC(C)(C)OC(=O)N1CCC[C@@H]1C(=O)NC[C@H]1CCC[N@H+](CCN2C(=O)CNC2=O)C1 ZINC000089662003 569160764 /nfs/dbraw/zinc/16/07/64/569160764.db2.gz POZVANRBDPASHR-HZPDHXFCSA-N 1 0 437.541 0.766 50 0 ICAARO CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)NC[C@H]1CCC[N@H+](CCN2C(=O)CNC2=O)C1 ZINC000089662007 569160852 /nfs/dbraw/zinc/16/08/52/569160852.db2.gz POZVANRBDPASHR-CVEARBPZSA-N 1 0 437.541 0.766 50 0 ICAARO Cc1nc(-n2cccc2)cc(N2CCN(C(=O)C3CCN(S(C)(=O)=O)CC3)CC2)[nH+]1 ZINC000090607836 568890399 /nfs/dbraw/zinc/89/03/99/568890399.db2.gz LNSAACLZSXVTER-UHFFFAOYSA-N 1 0 432.550 0.896 50 0 ICAARO O=S(=O)([C@@H]1CCS(=O)(=O)C1)N1CCN([C@H]2CC[N@H+](Cc3ccccc3)C2)CC1 ZINC000095457053 569368965 /nfs/dbraw/zinc/36/89/65/569368965.db2.gz YGCAFYIFNHUXSA-RBUKOAKNSA-N 1 0 427.592 0.395 50 0 ICAARO O=S(=O)([C@@H]1CCS(=O)(=O)C1)N1CCN([C@@H]2CC[N@H+](Cc3ccccc3)C2)CC1 ZINC000095457054 569368907 /nfs/dbraw/zinc/36/89/07/569368907.db2.gz YGCAFYIFNHUXSA-RTBURBONSA-N 1 0 427.592 0.395 50 0 ICAARO CNS(=O)(=O)c1ccc(Cl)c(C(=O)N2CCC(O)(C[NH+]3CCOCC3)CC2)c1 ZINC000095458543 569369247 /nfs/dbraw/zinc/36/92/47/569369247.db2.gz HBRHNJPAUCOJCW-UHFFFAOYSA-N 1 0 431.942 0.547 50 0 ICAARO CCS(=O)(=O)NCCc1ccc(S(=O)(=O)N(CCO)C2CC[NH+](C)CC2)s1 ZINC000095461821 569370068 /nfs/dbraw/zinc/37/00/68/569370068.db2.gz WPTLPCBIEIFGIP-UHFFFAOYSA-N 1 0 439.625 0.307 50 0 ICAARO O=C(CNC(=O)c1ccc(Br)s1)N1CCC(O)(C[NH+]2CCOCC2)CC1 ZINC000095464758 569370531 /nfs/dbraw/zinc/37/05/31/569370531.db2.gz HZNCRSGTLLDITR-UHFFFAOYSA-N 1 0 446.367 0.926 50 0 ICAARO CN(C)S(=O)(=O)N1CCN(Cc2c(O)c(=O)cc(C[NH+]3CCCCC3)n2C)CC1 ZINC000095476363 569373107 /nfs/dbraw/zinc/37/31/07/569373107.db2.gz TWTSTSJNJQOLNY-UHFFFAOYSA-N 1 0 427.571 0.001 50 0 ICAARO CCNC(=O)[C@@H]1CCCN1C(=O)[C@@H](CCCNC(N)=[NH2+])NC(=O)OCc1ccccc1 ZINC000096027882 569380787 /nfs/dbraw/zinc/38/07/87/569380787.db2.gz SNPXWSQIUYYBIV-SJORKVTESA-N 1 0 432.525 0.672 50 0 ICAARO CCNC(=O)[C@H]1CCCN1C(=O)[C@@H](CCCNC(N)=[NH2+])NC(=O)OCc1ccccc1 ZINC000096027883 569380965 /nfs/dbraw/zinc/38/09/65/569380965.db2.gz SNPXWSQIUYYBIV-IAGOWNOFSA-N 1 0 432.525 0.672 50 0 ICAARO O=C(COc1ccc(-n2cccn2)nn1)N1CCN(c2cn[nH+]c(N3CCCC3)c2)CC1 ZINC000096121070 569385008 /nfs/dbraw/zinc/38/50/08/569385008.db2.gz LYMAGGKHZPQCMK-UHFFFAOYSA-N 1 0 435.492 0.780 50 0 ICAARO O=S(=O)(c1ccc2c(c1)OCCO2)N1CCN(c2cn[nH+]c(N3CCOCC3)c2)CC1 ZINC000096121349 569385038 /nfs/dbraw/zinc/38/50/38/569385038.db2.gz NYMBRTVZBXRQLK-UHFFFAOYSA-N 1 0 447.517 0.595 50 0 ICAARO Cc1oc2ncn(CC[NH+]3CCCC3)c(=O)c2c1C(=O)Nc1ccc(S(N)(=O)=O)nc1 ZINC000096134200 569385886 /nfs/dbraw/zinc/38/58/86/569385886.db2.gz FAZNWIGAOYXZGW-UHFFFAOYSA-N 1 0 446.489 0.688 50 0 ICAARO COc1cc(C[NH2+]CCN2CCOCC2)ccc1OC[C@H](O)C[NH+]1CCSCC1 ZINC000096405061 557199828 /nfs/dbraw/zinc/19/98/28/557199828.db2.gz ZUIYPWLCCDHQHI-LJQANCHMSA-N 1 0 425.595 0.906 50 0 ICAARO COc1cc(C[NH2+]CCN2CCOCC2)ccc1OC[C@@H](O)C[NH+]1CCSCC1 ZINC000096405062 557199881 /nfs/dbraw/zinc/19/98/81/557199881.db2.gz ZUIYPWLCCDHQHI-IBGZPJMESA-N 1 0 425.595 0.906 50 0 ICAARO CCOC(=O)C1CCN(C(=O)c2ccc(N3CC[NH2+]CC3)c(NS(C)(=O)=O)c2)CC1 ZINC000096495060 556821523 /nfs/dbraw/zinc/82/15/23/556821523.db2.gz ICIBUKJUMSONSJ-UHFFFAOYSA-N 1 0 438.550 0.883 50 0 ICAARO [NH3+]CCCOCCOCCOCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21 ZINC000096817431 557205447 /nfs/dbraw/zinc/20/54/47/557205447.db2.gz XNGTVIOREZIKAE-LNLFQRSKSA-N 1 0 446.614 0.617 50 0 ICAARO [NH3+]C1(C(=O)N2CCN(S(=O)(=O)c3c[nH]c4ncccc34)CC2)Cc2ccccc2C1 ZINC000097019801 556979261 /nfs/dbraw/zinc/97/92/61/556979261.db2.gz KOKDDCZTDSIMNA-UHFFFAOYSA-N 1 0 425.514 0.892 50 0 ICAARO Cc1oc(-c2n[nH]cc2C(=O)N2CCOCC2)cc1S(=O)(=O)NCCC[NH+](C)C ZINC000097097040 556984619 /nfs/dbraw/zinc/98/46/19/556984619.db2.gz NOOWDSCFWFMROC-UHFFFAOYSA-N 1 0 425.511 0.681 50 0 ICAARO O=S(=O)(c1cnn(Cc2ccccc2)c1)N1CCC([NH2+][C@@H]2CCS(=O)(=O)C2)CC1 ZINC000097163884 556994233 /nfs/dbraw/zinc/99/42/33/556994233.db2.gz IPTNXMFVMQVJQX-GOSISDBHSA-N 1 0 438.575 0.861 50 0 ICAARO O=S(=O)(c1cnn(Cc2ccccc2)c1)N1CCC([NH2+][C@H]2CCS(=O)(=O)C2)CC1 ZINC000097163885 556994240 /nfs/dbraw/zinc/99/42/40/556994240.db2.gz IPTNXMFVMQVJQX-SFHVURJKSA-N 1 0 438.575 0.861 50 0 ICAARO COC(=O)c1ccc(N2C(=O)C[C@H](N3CCC(C(N)=O)([NH+]4CCCCC4)CC3)C2=O)cc1 ZINC000100089059 557240281 /nfs/dbraw/zinc/24/02/81/557240281.db2.gz ZYEJBPXVLNHPMM-SFHVURJKSA-N 1 0 442.516 0.911 50 0 ICAARO NC(=O)C1([NH+]2CCCCC2)CCN([C@@H]2CC(=O)N(c3ccc4c(c3)OCO4)C2=O)CC1 ZINC000100194555 557363941 /nfs/dbraw/zinc/36/39/41/557363941.db2.gz PFGSHPLYTKTLTI-MRXNPFEDSA-N 1 0 428.489 0.853 50 0 ICAARO CCN1C(=O)C[C@@H]([NH+]2CCC(C3CCN(S(=O)(=O)N4CCOCC4)CC3)CC2)C1=O ZINC000101050533 557216776 /nfs/dbraw/zinc/21/67/76/557216776.db2.gz NBILNRQVCMTMKW-GOSISDBHSA-N 1 0 442.582 0.135 50 0 ICAARO CCNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)OCc1ccccc1 ZINC000102196772 568880997 /nfs/dbraw/zinc/88/09/97/568880997.db2.gz SNPXWSQIUYYBIV-IRXDYDNUSA-N 1 0 432.525 0.672 50 0 ICAARO CCNC(=O)[C@H]1CCCN1C(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)OCc1ccccc1 ZINC000102196776 568880840 /nfs/dbraw/zinc/88/08/40/568880840.db2.gz SNPXWSQIUYYBIV-DLBZAZTESA-N 1 0 432.525 0.672 50 0 ICAARO O=C(CCN1C[C@@H]([NH+]2CCCC2)[C@@H](O)C1)Nc1cccc(S(=O)(=O)N2CCCC2)c1 ZINC000106922359 557533312 /nfs/dbraw/zinc/53/33/12/557533312.db2.gz DAJLFANXTYIXFR-UXHICEINSA-N 1 0 436.578 0.941 50 0 ICAARO O=S(=O)([C@H]1CCS(=O)(=O)C1)N1CCN([C@@H]2CC[N@H+](Cc3ccccc3)C2)CC1 ZINC000108157254 557541596 /nfs/dbraw/zinc/54/15/96/557541596.db2.gz YGCAFYIFNHUXSA-MOPGFXCFSA-N 1 0 427.592 0.395 50 0 ICAARO O=S(=O)([C@H]1CCS(=O)(=O)C1)N1CCN([C@H]2CC[N@H+](Cc3ccccc3)C2)CC1 ZINC000108157258 557541708 /nfs/dbraw/zinc/54/17/08/557541708.db2.gz YGCAFYIFNHUXSA-OALUTQOASA-N 1 0 427.592 0.395 50 0 ICAARO NC(=O)C1CC[NH+](C2CCN(C(=O)CCCn3nnc4ccccc4c3=O)CC2)CC1 ZINC000139411536 569148414 /nfs/dbraw/zinc/14/84/14/569148414.db2.gz GBEXWKXBBSLOSR-UHFFFAOYSA-N 1 0 426.521 0.760 50 0 ICAARO Cc1nn(CC[NH+](C)C)c(C)c1S(=O)(=O)NCCCN1C(=O)NC2(CCCC2)C1=O ZINC000170598330 569142240 /nfs/dbraw/zinc/14/22/40/569142240.db2.gz IHENBARLXGLRAV-UHFFFAOYSA-N 1 0 440.570 0.595 50 0 ICAARO C[C@@H](O)C[N@@H+]1CCN(CC(=O)NCC(=O)Nc2ccccc2Br)[C@H](C)C1 ZINC000170601552 569142969 /nfs/dbraw/zinc/14/29/69/569142969.db2.gz MXPDMAFRAZGIJM-ZIAGYGMSSA-N 1 0 427.343 0.891 50 0 ICAARO C[C@@H](O)C[N@@H+]1CCN(CC(=O)NCC(=O)Nc2ccccc2Br)[C@@H](C)C1 ZINC000170601553 569142982 /nfs/dbraw/zinc/14/29/82/569142982.db2.gz MXPDMAFRAZGIJM-UONOGXRCSA-N 1 0 427.343 0.891 50 0 ICAARO C[C@@H](O)C[N@@H+]1CCN(CCOc2ccc(S(=O)(=O)N3CCOCC3)cc2)[C@H](C)C1 ZINC000170601556 569142976 /nfs/dbraw/zinc/14/29/76/569142976.db2.gz OQSMBNGTVVLSAD-QZTJIDSGSA-N 1 0 427.567 0.473 50 0 ICAARO C[C@@H](O)C[N@@H+]1CCN(CCOc2ccc(S(=O)(=O)N3CCOCC3)cc2)[C@@H](C)C1 ZINC000170601557 569142962 /nfs/dbraw/zinc/14/29/62/569142962.db2.gz OQSMBNGTVVLSAD-ZWKOTPCHSA-N 1 0 427.567 0.473 50 0 ICAARO C[C@@H]1CN(C(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)CC[N@@H+]1CC(C)(C)O ZINC000170602678 569143460 /nfs/dbraw/zinc/14/34/60/569143460.db2.gz FLJHKZIOTXTMKN-MRXNPFEDSA-N 1 0 425.551 0.625 50 0 ICAARO C[C@H]1CN(C(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)CC[N@@H+]1CC(C)(C)O ZINC000170602679 569143463 /nfs/dbraw/zinc/14/34/63/569143463.db2.gz FLJHKZIOTXTMKN-INIZCTEOSA-N 1 0 425.551 0.625 50 0 ICAARO C[C@H](O)C[N@@H+]1CCN(CC(=O)NCC(=O)Nc2ccccc2Br)[C@H](C)C1 ZINC000225392416 568885330 /nfs/dbraw/zinc/88/53/30/568885330.db2.gz MXPDMAFRAZGIJM-KGLIPLIRSA-N 1 0 427.343 0.891 50 0 ICAARO C[C@H](O)C[N@@H+]1CCN(CCOc2ccc(S(=O)(=O)N3CCOCC3)cc2)[C@H](C)C1 ZINC000225392474 557718141 /nfs/dbraw/zinc/71/81/41/557718141.db2.gz OQSMBNGTVVLSAD-MSOLQXFVSA-N 1 0 427.567 0.473 50 0 ICAARO COC(=O)CN(CCN1CC[NH+](C)CC1)C(=O)CCc1ccc(OC)c(OC)c1OC ZINC000225596666 557749410 /nfs/dbraw/zinc/74/94/10/557749410.db2.gz YISDCRYZXOHUJF-UHFFFAOYSA-N 1 0 437.537 0.894 50 0 ICAARO C[N@@H+]1CCN(CCNC(=O)c2ccc(S(=O)(=O)NC[C@@H]3CCCO3)cc2)CC1(C)C ZINC000225671378 557760711 /nfs/dbraw/zinc/76/07/11/557760711.db2.gz MMEMJJSUVFOPQG-SFHVURJKSA-N 1 0 438.594 0.900 50 0 ICAARO O=C(CCN1C[C@H](O)[C@@H]([NH+]2CCCC2)C1)Nc1cccc(S(=O)(=O)N2CCCC2)c1 ZINC000229378162 557832044 /nfs/dbraw/zinc/83/20/44/557832044.db2.gz DAJLFANXTYIXFR-PMACEKPBSA-N 1 0 436.578 0.941 50 0 ICAARO NC(=O)C[C@@H]1N[C@]2(C(=O)Nc3c2cccc3Cl)[C@@H]2C(=O)N(C[C@@H]3CCCO3)C(=O)[C@H]21 ZINC000229656921 569461114 /nfs/dbraw/zinc/46/11/14/569461114.db2.gz SKXPXFPKMWAWBT-IANYREEBSA-N 1 0 432.864 0.115 50 0 ICAARO NC(=O)CC[C@@H]1[NH2+][C@]2(C(=O)Nc3ccc(Cl)cc32)[C@@H]2C(=O)N(C[C@@H]3CCCO3)C(=O)[C@H]21 ZINC000229665222 569461169 /nfs/dbraw/zinc/46/11/69/569461169.db2.gz IHORFNLQKOWMTR-DKYSKURPSA-N 1 0 446.891 0.505 50 0 ICAARO NC(=O)CC[C@@H]1[NH2+][C@]2(C(=O)Nc3c2cccc3Cl)[C@@H]2C(=O)N(C[C@@H]3CCCO3)C(=O)[C@H]21 ZINC000229665314 569461244 /nfs/dbraw/zinc/46/12/44/569461244.db2.gz QLVGCLALYCJYMZ-RRKVIVRKSA-N 1 0 446.891 0.505 50 0 ICAARO C[N@@H+]1CCCN(c2ccc(CNC(=O)C3=NN(c4ccccc4)[C@@H](C(N)=O)C3)cn2)CC1 ZINC000229834694 568887154 /nfs/dbraw/zinc/88/71/54/568887154.db2.gz JHHMWDYNKFLFOC-HXUWFJFHSA-N 1 0 435.532 0.960 50 0 ICAARO Cc1nc(N2CCC[C@@H](N3CCNC3=O)C2)cc(N2CCC[C@@H](N3CCNC3=O)C2)[nH+]1 ZINC000229892173 568887097 /nfs/dbraw/zinc/88/70/97/568887097.db2.gz PICIAGCMAALBPT-IAGOWNOFSA-N 1 0 428.541 0.773 50 0 ICAARO C[C@H](C(=O)NCCc1ccc(S(N)(=O)=O)cc1)[N@@H+]1CC[C@@H]2[C@@H](CCC(=O)N2C2CC2)C1 ZINC000229979156 557834749 /nfs/dbraw/zinc/83/47/49/557834749.db2.gz DXZXBEFWPCTDPG-OXFYSEKESA-N 1 0 448.589 0.857 50 0 ICAARO C[C@H](O)C[N@@H+]1CCN(CC(=O)NCC(=O)Nc2ccccc2Br)[C@@H](C)C1 ZINC000230242916 569440426 /nfs/dbraw/zinc/44/04/26/569440426.db2.gz MXPDMAFRAZGIJM-KBPBESRZSA-N 1 0 427.343 0.891 50 0 ICAARO C[N@@H+]1CCN(CCNC(=O)c2ccc(S(=O)(=O)NC[C@H]3CCCO3)cc2)CC1(C)C ZINC000241371288 557846394 /nfs/dbraw/zinc/84/63/94/557846394.db2.gz MMEMJJSUVFOPQG-GOSISDBHSA-N 1 0 438.594 0.900 50 0 ICAARO C[C@H](NC(=O)[C@H]1CC[C@H](CNS(=O)(=O)c2ccccc2)CC1)C(=O)NCC[NH+](C)C ZINC000245255949 568913759 /nfs/dbraw/zinc/91/37/59/568913759.db2.gz MYDATDZTIWBKGD-BZSNNMDCSA-N 1 0 438.594 0.954 50 0 ICAARO NC(=O)CC[C@@H]1[NH2+][C@]2(C(=O)Nc3ccc(Cl)cc32)[C@@H]2C(=O)N(C[C@H]3CCCO3)C(=O)[C@H]21 ZINC000247709628 557207167 /nfs/dbraw/zinc/20/71/67/557207167.db2.gz IHORFNLQKOWMTR-DWXOBUMHSA-N 1 0 446.891 0.505 50 0 ICAARO NC(=O)CC[C@@H]1[NH2+][C@]2(C(=O)Nc3ccc(Cl)cc32)[C@@H]2C(=O)N(C[C@H]3CCCO3)C(=O)[C@@H]21 ZINC000247709629 557207506 /nfs/dbraw/zinc/20/75/06/557207506.db2.gz IHORFNLQKOWMTR-WLBNLIMCSA-N 1 0 446.891 0.505 50 0 ICAARO NC(=O)CC[C@@H]1[NH2+][C@]2(C(=O)Nc3c2cccc3Cl)[C@@H]2C(=O)N(C[C@H]3CCCO3)C(=O)[C@@H]21 ZINC000247747467 557213859 /nfs/dbraw/zinc/21/38/59/557213859.db2.gz QLVGCLALYCJYMZ-PZLCQPCBSA-N 1 0 446.891 0.505 50 0 ICAARO NC(=O)CC[C@@H]1[NH2+][C@]2(C(=O)Nc3c2cccc3Cl)[C@@H]2C(=O)N(C[C@H]3CCCO3)C(=O)[C@H]21 ZINC000247747470 557213727 /nfs/dbraw/zinc/21/37/27/557213727.db2.gz QLVGCLALYCJYMZ-WYSIKSSSSA-N 1 0 446.891 0.505 50 0 ICAARO COCCCN1C(=O)[C@@H]2[C@H](CCC(N)=O)[NH2+][C@@]3(c4cc(Cl)ccc4NC3=O)[C@H]2C1=O ZINC000247848809 557349328 /nfs/dbraw/zinc/34/93/28/557349328.db2.gz NUZGAAJRLNCEEO-MNFOOTCESA-N 1 0 434.880 0.362 50 0 ICAARO COCCCN1C(=O)[C@@H]2[C@H](CCC(N)=O)[NH2+][C@]3(c4cc(Cl)ccc4NC3=O)[C@H]2C1=O ZINC000247848813 557349338 /nfs/dbraw/zinc/34/93/38/557349338.db2.gz NUZGAAJRLNCEEO-NOUYOMCBSA-N 1 0 434.880 0.362 50 0 ICAARO C[C@H](O)C[N@@H+]1CCN(CCOc2ccc(S(=O)(=O)N3CCOCC3)cc2)[C@@H](C)C1 ZINC000252515935 569189223 /nfs/dbraw/zinc/18/92/23/569189223.db2.gz OQSMBNGTVVLSAD-ROUUACIJSA-N 1 0 427.567 0.473 50 0 ICAARO C[C@H](C(=O)NCCc1ccc(S(N)(=O)=O)cc1)[N@@H+]1CC[C@H]2[C@H](CCC(=O)N2C2CC2)C1 ZINC000252517292 569189346 /nfs/dbraw/zinc/18/93/46/569189346.db2.gz DXZXBEFWPCTDPG-MDYRTPRTSA-N 1 0 448.589 0.857 50 0 ICAARO C[C@H](C(=O)NCCc1ccc(S(N)(=O)=O)cc1)[N@@H+]1CC[C@H]2[C@@H](CCC(=O)N2C2CC2)C1 ZINC000252517293 569189342 /nfs/dbraw/zinc/18/93/42/569189342.db2.gz DXZXBEFWPCTDPG-SYNHAJSKSA-N 1 0 448.589 0.857 50 0 ICAARO COc1cccc([C@@]2(CC(=O)N3CCN(C)[C@@H](C)C3)CC(=O)N(CC[NH+](C)C)C2=O)c1 ZINC000299770923 568756656 /nfs/dbraw/zinc/75/66/56/568756656.db2.gz SPQHCDYKNNVLMU-GAJHUEQPSA-N 1 0 430.549 0.806 50 0 ICAARO COc1cccc([C@]2(CC(=O)N3CCN(C)[C@H](C)C3)CC(=O)N(CC[NH+](C)C)C2=O)c1 ZINC000299770926 568756638 /nfs/dbraw/zinc/75/66/38/568756638.db2.gz SPQHCDYKNNVLMU-HXOBKFHXSA-N 1 0 430.549 0.806 50 0 ICAARO COc1cccc([C@]2(CC(=O)N3CCN(C)[C@@H](C)C3)CC(=O)N(CC[NH+](C)C)C2=O)c1 ZINC000299770929 568756617 /nfs/dbraw/zinc/75/66/17/568756617.db2.gz SPQHCDYKNNVLMU-SBUREZEXSA-N 1 0 430.549 0.806 50 0 ICAARO COc1cccc([C@@]2(CC(=O)N3CCN(C)[C@H](C)C3)CC(=O)N(CC[NH+](C)C)C2=O)c1 ZINC000299770933 568756505 /nfs/dbraw/zinc/75/65/05/568756505.db2.gz SPQHCDYKNNVLMU-UZUQRXQVSA-N 1 0 430.549 0.806 50 0 ICAARO O=C(NC[C@@H]1CN(CC2CC[NH+](CC3CC3)CC2)C(=O)CO1)c1cc2ncccn2n1 ZINC000299785704 568757496 /nfs/dbraw/zinc/75/74/96/568757496.db2.gz LTWYQPNKQKRTGJ-GOSISDBHSA-N 1 0 426.521 0.809 50 0 ICAARO O=C(NC[C@H]1CN(CC2CC[NH+](CC3CC3)CC2)C(=O)CO1)c1cc2ncccn2n1 ZINC000299785711 568757407 /nfs/dbraw/zinc/75/74/07/568757407.db2.gz LTWYQPNKQKRTGJ-SFHVURJKSA-N 1 0 426.521 0.809 50 0 ICAARO CC[C@@H]([NH2+]C(C)C)C(=O)N1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cn2)CC1 ZINC000328592625 569317212 /nfs/dbraw/zinc/31/72/12/569317212.db2.gz QDOLGEMCEDNBFG-GOSISDBHSA-N 1 0 439.582 0.528 50 0 ICAARO CC[C@H]([NH2+]C(C)C)C(=O)N1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cn2)CC1 ZINC000328592626 569317335 /nfs/dbraw/zinc/31/73/35/569317335.db2.gz QDOLGEMCEDNBFG-SFHVURJKSA-N 1 0 439.582 0.528 50 0 ICAARO CO[C@]1(C(=O)N(CCN(C)C(=O)[C@]2(OC)CCOC2)CC[NH+]2CCCCC2)CCOC1 ZINC000408517665 557412410 /nfs/dbraw/zinc/41/24/10/557412410.db2.gz LYWCGANCHLRVQN-FCHUYYIVSA-N 1 0 441.569 0.370 50 0 ICAARO CO[C@]1(C(=O)N(C)CCN(CC[NH+]2CCCCC2)C(=O)[C@@]2(OC)CCOC2)CCOC1 ZINC000408517666 557412344 /nfs/dbraw/zinc/41/23/44/557412344.db2.gz LYWCGANCHLRVQN-FGZHOGPDSA-N 1 0 441.569 0.370 50 0 ICAARO CO[C@@]1(C(=O)N(C)CCN(CC[NH+]2CCCCC2)C(=O)[C@]2(OC)CCOC2)CCOC1 ZINC000408517667 557412366 /nfs/dbraw/zinc/41/23/66/557412366.db2.gz LYWCGANCHLRVQN-VXKWHMMOSA-N 1 0 441.569 0.370 50 0 ICAARO CO[C@]1(C(=O)N(C)CCN(CC[NH+]2CCCCC2)C(=O)[C@]2(OC)CCOC2)CCOC1 ZINC000408517668 557412284 /nfs/dbraw/zinc/41/22/84/557412284.db2.gz LYWCGANCHLRVQN-YADHBBJMSA-N 1 0 441.569 0.370 50 0 ICAARO O=C(CCn1c(=O)[nH]c2ccccc2c1=O)NCC[N@@H+]1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2 ZINC000524729600 568904016 /nfs/dbraw/zinc/90/40/16/568904016.db2.gz ZZWMCDBKMJLLQY-SJORKVTESA-N 1 0 449.511 0.889 50 0 biogenic ICAARO CN(C[C@@H]1CCC[N@@H+]2CCCC[C@H]12)C(=O)CNC(=O)Cn1nnc2ccccc2c1=O ZINC000524729807 568903869 /nfs/dbraw/zinc/90/38/69/568903869.db2.gz JUGRERMLNWYJNG-QFBILLFUSA-N 1 0 426.521 0.631 50 0 biogenic ICAARO O=C(Cn1c(=O)[nH]c2ccccc2c1=O)NCC[N@@H+]1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2 ZINC000524730645 569126083 /nfs/dbraw/zinc/12/60/83/569126083.db2.gz QUHASTZWWUMLFV-CVEARBPZSA-N 1 0 435.484 0.499 50 0 biogenic ICAARO COc1ccc2nnc(CCC(=O)NCC[N@@H+]3C[C@H]4C[C@@H](C3)c3cccc(=O)n3C4)n2n1 ZINC000524732251 569126736 /nfs/dbraw/zinc/12/67/36/569126736.db2.gz WADHFAMXLNWJRR-CVEARBPZSA-N 1 0 437.504 0.463 50 0 biogenic ICAARO NC(=O)C1([NH+]2CCCCC2)CCN(C(=O)CCCn2nnc3ccccc3c2=O)CC1 ZINC000575607147 568878261 /nfs/dbraw/zinc/87/82/61/568878261.db2.gz YRPUCGLODRGJII-UHFFFAOYSA-N 1 0 426.521 0.904 50 0 ICAARO O=C(NCC[N@@H+]1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2)C1CCC(Cn2cnnn2)CC1 ZINC000583652749 568837707 /nfs/dbraw/zinc/83/77/07/568837707.db2.gz PMUMDPLNZHYFQZ-CHPDAQJUSA-N 1 0 425.537 0.877 50 0 biogenic ICAARO CN(C)S(=O)(=O)Nc1ccc(S(=O)(=O)NCCC[N@@H+]2CCC[C@H](CO)C2)cc1 ZINC000670457211 569458799 /nfs/dbraw/zinc/45/87/99/569458799.db2.gz HILPOJJVJIVFMK-HNNXBMFYSA-N 1 0 434.584 0.278 50 0 ICAARO CN(C)S(=O)(=O)Nc1ccc(S(=O)(=O)NCCC[N@@H+]2CCC[C@@H](CO)C2)cc1 ZINC000670457214 569458741 /nfs/dbraw/zinc/45/87/41/569458741.db2.gz HILPOJJVJIVFMK-OAHLLOKOSA-N 1 0 434.584 0.278 50 0 ICAARO COc1ccccc1-n1cc(CNC(=O)[C@H]2[C@@H]3CC[C@@]4(CN(CC[NH3+])C(=O)[C@@H]24)O3)cn1 ZINC000670464046 569461937 /nfs/dbraw/zinc/46/19/37/569461937.db2.gz DHKKICOBVQLWMZ-VWNVYAMZSA-N 1 0 425.489 0.462 50 0 ICAARO Cc1sc2nc(CCNC(=O)[C@H]3[C@@H]4CC[C@@]5(CN(CC[NH3+])C(=O)[C@@H]35)O4)[nH]c(=O)c2c1C ZINC000670464057 569461953 /nfs/dbraw/zinc/46/19/53/569461953.db2.gz RXNRYDAQWYIIJO-KXDUDWCXSA-N 1 0 445.545 0.637 50 0 ICAARO CN(C)S(=O)(=O)C[C@@H]1C[N@H+](Cc2cc3ccccc3nc2N2CCOCC2)C[C@@H]1O ZINC001529105207 1071324128 /nfs/dbraw/zinc/32/41/28/1071324128.db2.gz YFRIWEQKTMIHBC-ICSRJNTNSA-N 1 0 434.562 0.756 50 0 ICAARO