smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name c1ccc2c[n+](CCCC[n+]3ccc4ccccc4c3)ccc2c1 ZINC000001668739 180885793 /nfs/dbraw/zinc/88/57/93/180885793.db2.gz SUWXUVKWDAKFPK-UHFFFAOYSA-N 2 0 314.432 4.048 50 0 in-vitro DIAARP C[C@@H](Cc1ccccc1)[NH2+]CCCC[NH2+][C@@H](C)Cc1ccccc1 ZINC000003058782 180979275 /nfs/dbraw/zinc/97/92/75/180979275.db2.gz WQJMQJVSPXMDNH-PMACEKPBSA-N 2 0 324.512 4.208 50 0 DIAARP CCC[NH+]1CCC([N@H+](C)Cc2cc3ccccc3s2)CC1 ZINC000019223112 182108125 /nfs/dbraw/zinc/10/81/25/182108125.db2.gz ODOOHVAKBVXKIZ-UHFFFAOYSA-N 2 0 302.487 4.208 50 0 DIAARP C[C@@H]([NH2+][C@H](C)[C@@H]1CC[N@H+](Cc2ccccc2)C1)c1ccccc1 ZINC000508699458 340250949 /nfs/dbraw/zinc/25/09/49/340250949.db2.gz RESUTTWFXRXMTK-DBXWQHBBSA-N 2 0 308.469 4.248 50 0 DIAARP C[C@@H]([NH2+][C@@H](C)[C@@H]1CC[N@H+](Cc2ccccc2)C1)c1ccccc1 ZINC000508699460 340251000 /nfs/dbraw/zinc/25/10/00/340251000.db2.gz RESUTTWFXRXMTK-LVCYWYKZSA-N 2 0 308.469 4.248 50 0 DIAARP CC(C)=CC[N@@H+](C)C[C@@H]1CCC[NH+](CCc2ccccc2C)C1 ZINC000011934221 563603081 /nfs/dbraw/zinc/60/30/81/563603081.db2.gz HHWFRDNICCRSEG-FQEVSTJZSA-N 2 0 314.517 4.148 50 0 DIAARP CC(C)(C)[C@H]([NH2+][C@H]1CC[N@@H+]2CCC[C@H]2C1)c1ccc(F)cc1 ZINC000242106280 563914041 /nfs/dbraw/zinc/91/40/41/563914041.db2.gz WIJOYLPNTPBLHK-OKZBNKHCSA-N 2 0 304.453 4.129 50 0 DIAARP CC1(C)CCC[C@@H]1[NH2+][C@H]1C[C@H]2CC[C@@H](C1)[N@H+]2Cc1ccccc1 ZINC000253369787 563924972 /nfs/dbraw/zinc/92/49/72/563924972.db2.gz ICKZXLKBWNWZMI-YRPNKDGESA-N 2 0 312.501 4.350 50 0 DIAARP C[C@@H]([NH2+]CCCc1ccccc1)[C@H]1CC[N@H+](Cc2ccccc2)C1 ZINC000095995445 563934416 /nfs/dbraw/zinc/93/44/16/563934416.db2.gz PHMREHRVUUJDDC-KNQAVFIVSA-N 2 0 322.496 4.119 50 0 DIAARP CN1CCC([N@H+](C)Cc2ccc(-c3cccc(Cl)c3)o2)CC1 ZINC000000212764 1047307938 /nfs/dbraw/zinc/30/79/38/1047307938.db2.gz MEVNJRISPLBYAB-UHFFFAOYSA-N 2 0 318.848 4.126 50 0 DIAARP C[C@H]([NH2+][C@@H](C)[C@@H]1CC[N@H+](Cc2ccccc2)C1)c1ccccc1 ZINC000309921971 1056621879 /nfs/dbraw/zinc/62/18/79/1056621879.db2.gz RESUTTWFXRXMTK-BBTUJRGHSA-N 2 0 308.469 4.248 50 0 DIAARP COc1ccc([C@H](C)[C@H](C)[NH2+]C2CC(C)(C)[NH2+]C(C)(C)C2)cc1 ZINC000097016417 185397559 /nfs/dbraw/zinc/39/75/59/185397559.db2.gz BJXOPMOBERCBCH-CABCVRRESA-N 2 0 318.505 4.086 50 0 DIAARP COc1ccc([C@@H](C)[C@H](C)[NH2+]C2CC(C)(C)[NH2+]C(C)(C)C2)cc1 ZINC000097016419 185397649 /nfs/dbraw/zinc/39/76/49/185397649.db2.gz BJXOPMOBERCBCH-GJZGRUSLSA-N 2 0 318.505 4.086 50 0 DIAARP CCc1ccc(-c2cc(NCC[NH+](C)C)c3ccccc3[nH+]2)cc1 ZINC000004542550 181122438 /nfs/dbraw/zinc/12/24/38/181122438.db2.gz KVRWUEUGOHWJDK-UHFFFAOYSA-N 2 0 319.452 4.438 50 0 DIAARP C[C@H]1CCC[C@H]([NH+]2CCC([N@H+](C)Cc3ccccc3)CC2)C1 ZINC000004745606 181146544 /nfs/dbraw/zinc/14/65/44/181146544.db2.gz TYZDDRFEDHYQMD-PXNSSMCTSA-N 2 0 300.490 4.162 50 0 DIAARP CC(C)[NH+]1CCC([NH2+]C2(c3ccccc3)CCCCC2)CC1 ZINC000095940575 193452200 /nfs/dbraw/zinc/45/22/00/193452200.db2.gz GOSQESQEHTVGLY-UHFFFAOYSA-N 2 0 300.490 4.308 50 0 DIAARP C[C@@H]([NH2+][C@H](C)[C@H]1CC[N@H+](Cc2ccccc2)C1)c1ccccc1 ZINC000508699461 340251056 /nfs/dbraw/zinc/25/10/56/340251056.db2.gz RESUTTWFXRXMTK-OPYAIIAOSA-N 2 0 308.469 4.248 50 0 DIAARP CSc1cccc(C[N@H+](C)C[C@@H]2CCC[NH+]3CCCC[C@H]23)c1 ZINC000077355167 563509454 /nfs/dbraw/zinc/50/94/54/563509454.db2.gz BLCGSIHLVVQCGW-PKOBYXMFSA-N 2 0 318.530 4.105 50 0 DIAARP c1ccc([C@H]2C[N@@H+](C3CC3)CC3(CC[NH+](CC4CC4)CC3)C2)cc1 ZINC000095357936 563529453 /nfs/dbraw/zinc/52/94/53/563529453.db2.gz ZBHBCFNRXNZTCU-HXUWFJFHSA-N 2 0 324.512 4.131 50 0 DIAARP CC[NH+](CC)CCC[NH2+][C@@H](Cc1ccccc1)c1ccccc1 ZINC000001665695 563633844 /nfs/dbraw/zinc/63/38/44/563633844.db2.gz MQOFTYLTYOIKJL-NRFANRHFSA-N 2 0 310.485 4.292 50 0 DIAARP CCn1c(C=C2C=C([NH+]3CCCCC3)CCC2)[o+]c2ccccc21 ZINC000685944322 563775142 /nfs/dbraw/zinc/77/51/42/563775142.db2.gz KBSHFTHSMONCTR-UHFFFAOYSA-N 2 0 323.460 4.494 50 0 DIAARP CC(C)Cn1cncc1C[N@@H+]1CCCCC[C@H]1c1ccco1 ZINC000244899922 563779796 /nfs/dbraw/zinc/77/97/96/563779796.db2.gz ZTBRERNJBCWYSS-KRWDZBQOSA-N 2 0 301.434 4.249 50 0 DIAARP CC(C)(C)[C@H]([NH2+][C@@H]1CC[N@@H+]2CCC[C@H]2C1)c1ccc(F)cc1 ZINC000242106279 563914006 /nfs/dbraw/zinc/91/40/06/563914006.db2.gz WIJOYLPNTPBLHK-FGTMMUONSA-N 2 0 304.453 4.129 50 0 DIAARP C[NH+](C)CCCCCCC[N@H+](C)Cc1cc2ccccc2o1 ZINC000002133789 563915508 /nfs/dbraw/zinc/91/55/08/563915508.db2.gz BOJCQNRZLXDHLC-UHFFFAOYSA-N 2 0 302.462 4.377 50 0 biogenic DIAARP CC(C)(C)[C@H]([NH2+][C@@H]1CC[N@@H+]2CCC[C@@H]2C1)c1ccc(F)cc1 ZINC000095972011 563933384 /nfs/dbraw/zinc/93/33/84/563933384.db2.gz WIJOYLPNTPBLHK-KZNAEPCWSA-N 2 0 304.453 4.129 50 0 DIAARP Cc1ccsc1C[N@H+]1CCC[C@@H]1c1ccc(C[NH+](C)C)cc1 ZINC001506412462 1063508387 /nfs/dbraw/zinc/50/83/87/1063508387.db2.gz DQKLHVXOPXMSSY-GOSISDBHSA-N 2 0 314.498 4.455 50 0 DIAARP Cc1cccc(C[N@H+]2CCCC[C@@H]2c2ccc(C[NH+](C)C)cc2)n1 ZINC000072433199 191164731 /nfs/dbraw/zinc/16/47/31/191164731.db2.gz AHVYQMXOLQTRBV-OAQYLSRUSA-N 2 0 323.484 4.179 50 0 DIAARP CC(C)[N@H+](C)Cc1cccc(C[NH2+][C@@H](C)c2cccc(O)c2)c1 ZINC000194871526 201304358 /nfs/dbraw/zinc/30/43/58/201304358.db2.gz CAKURFBZERXJNR-INIZCTEOSA-N 2 0 312.457 4.083 50 0 DIAARP C[NH+](C)Cc1ccc([C@@H]2CCCC[N@@H+]2CCC(F)(F)F)cc1 ZINC000067803472 563491357 /nfs/dbraw/zinc/49/13/57/563491357.db2.gz KLWRLSUUVOXUDS-INIZCTEOSA-N 2 0 314.395 4.228 50 0 DIAARP Cc1cc(NC[C@@H](c2cccs2)[NH+](C)C)c2ccccc2[nH+]1 ZINC000089583132 563891229 /nfs/dbraw/zinc/89/12/29/563891229.db2.gz FDFUWNDKEQDKRQ-KRWDZBQOSA-N 2 0 311.454 4.320 50 0 DIAARP Cc1cnc([C@H]2CC[N@H+](Cc3ccc(F)cc3F)C2)n1C(C)C ZINC000581815717 1051321052 /nfs/dbraw/zinc/32/10/52/1051321052.db2.gz GVZBOEFKPKGFHD-HNNXBMFYSA-N 2 0 319.399 4.040 50 0 DIAARP Cc1ccc(C[N@H+]2CCCC[C@H]2c2ccc(C[NH+](C)C)cc2)o1 ZINC000072421049 191158941 /nfs/dbraw/zinc/15/89/41/191158941.db2.gz AQNKDZSLMKDBHP-FQEVSTJZSA-N 2 0 312.457 4.377 50 0 DIAARP Cc1sc(C)c(C[NH+]2CCCCC2)c1C[NH+]1CCCCC1 ZINC000004360916 181102593 /nfs/dbraw/zinc/10/25/93/181102593.db2.gz REVZUNXTTRAVSR-UHFFFAOYSA-N 2 0 306.519 4.337 50 0 DIAARP Cc1cc(N[C@H](C[NH+](C)C)c2ccccc2)c2ccccc2[nH+]1 ZINC000089583062 563891178 /nfs/dbraw/zinc/89/11/78/563891178.db2.gz LEMCKLLHDPKKQK-HXUWFJFHSA-N 2 0 305.425 4.258 50 0 DIAARP C[NH+](C)Cc1ccc([C@@H]2CCC[N@@H+]2C2Cc3ccccc3C2)cc1 ZINC001506416312 1063506638 /nfs/dbraw/zinc/50/66/38/1063506638.db2.gz FOPONWYAAVWDNK-QFIPXVFZSA-N 2 0 320.480 4.053 50 0 DIAARP CC(C)[NH2+]C1CC[NH+](CC2CCC(c3ccccc3)CC2)CC1 ZINC000225450728 563755144 /nfs/dbraw/zinc/75/51/44/563755144.db2.gz XXPMOMPRNVOPLO-UHFFFAOYSA-N 2 0 314.517 4.423 50 0 DIAARP C[C@H](Cc1ccccc1)[NH2+]CCCC[NH2+][C@H](C)Cc1ccccc1 ZINC000003058789 563941729 /nfs/dbraw/zinc/94/17/29/563941729.db2.gz WQJMQJVSPXMDNH-WOJBJXKFSA-N 2 0 324.512 4.208 50 0 DIAARP Cc1cnc(C2CC2)n1[C@@H]1CCC[N@H+](Cc2cccc(F)c2)C1 ZINC000575547030 1050647973 /nfs/dbraw/zinc/64/79/73/1050647973.db2.gz WNVDAERVFPQSES-GOSISDBHSA-N 2 0 313.420 4.045 50 0 DIAARP Clc1ccsc1C[NH2+]CCCC[NH+]1CCCCCC1 ZINC000952988651 1051125429 /nfs/dbraw/zinc/12/54/29/1051125429.db2.gz TWKLMHJOIZUIAF-UHFFFAOYSA-N 2 0 300.899 4.147 50 0 DIAARP C#[N+]c1ccc2c(c1)CO[C@]2(CCC[NH+](C)C)c1ccc(F)cc1 ZINC000100041089 193793789 /nfs/dbraw/zinc/79/37/89/193793789.db2.gz OQTWSGBVNVHGEM-HXUWFJFHSA-N 2 0 324.399 4.492 50 0 DIAARP Cc1ccccc1CC[NH+]1CCC[C@H](C[N@@H+](C)CC(C)(C)C)C1 ZINC000011767895 563359224 /nfs/dbraw/zinc/35/92/24/563359224.db2.gz PKHJDEZZQLFRPM-LJQANCHMSA-N 2 0 316.533 4.227 50 0 DIAARP C[N@H+](CC1CC[NH+](CCc2ccc(Cl)cc2)CC1)C1CCC1 ZINC000012713683 563372993 /nfs/dbraw/zinc/37/29/93/563372993.db2.gz LFSGQDGRWYGFCJ-UHFFFAOYSA-N 2 0 320.908 4.079 50 0 DIAARP CC[NH+](CC)CCC[NH2+][C@H](Cc1ccccc1)c1ccccc1 ZINC000071788873 563458939 /nfs/dbraw/zinc/45/89/39/563458939.db2.gz MQOFTYLTYOIKJL-OAQYLSRUSA-N 2 0 310.485 4.292 50 0 DIAARP Clc1cccc2c1CC[C@H]2[NH+]1CCC(C[NH+]2CCCC2)CC1 ZINC000084445439 563826990 /nfs/dbraw/zinc/82/69/90/563826990.db2.gz HCXWYJOXDGVDOW-LJQANCHMSA-N 2 0 318.892 4.135 50 0 DIAARP Cc1cc(NCCC[N@@H+](C)Cc2ccccc2)c2ccccc2[nH+]1 ZINC000089583174 563891213 /nfs/dbraw/zinc/89/12/13/563891213.db2.gz SQOHREKOTDTFJB-UHFFFAOYSA-N 2 0 319.452 4.477 50 0 DIAARP c1ccc(CN2CCC([NH2+]C3(c4ccccc4)CCC3)CC2)cc1 ZINC000170592240 563906712 /nfs/dbraw/zinc/90/67/12/563906712.db2.gz RZRNYKHKFLPYIZ-UHFFFAOYSA-N 2 0 320.480 4.320 50 0 DIAARP C[C@@H]([NH2+]CCCc1ccccc1)[C@@H]1CC[N@H+](Cc2ccccc2)C1 ZINC000095995443 563934364 /nfs/dbraw/zinc/93/43/64/563934364.db2.gz PHMREHRVUUJDDC-DENIHFKCSA-N 2 0 322.496 4.119 50 0 DIAARP Cc1ccc2oc(C[NH2+]CCCCCCC[NH+](C)C)cc2c1 ZINC000170635589 1039984172 /nfs/dbraw/zinc/98/41/72/1039984172.db2.gz OILFSQOFQXAALC-UHFFFAOYSA-N 2 0 302.462 4.343 50 0 DIAARP C[C@H]([NH2+][C@@H](C)[C@H]1CC[N@H+](Cc2ccccc2)C1)c1ccccc1 ZINC000309921974 1040101280 /nfs/dbraw/zinc/10/12/80/1040101280.db2.gz RESUTTWFXRXMTK-WFXMLNOXSA-N 2 0 308.469 4.248 50 0 DIAARP C[NH+]1CCC(N[C@@H](c2ccccc2)c2ccc(Cl)cc2)CC1 ZINC000003683635 1041254850 /nfs/dbraw/zinc/25/48/50/1041254850.db2.gz MBAPSEWVRUUZKT-IBGZPJMESA-N 2 0 314.860 4.113 50 0 DIAARP CCC[NH+]1CCC([NH2+][C@H](Cc2ccccc2)c2ccccc2)CC1 ZINC000004022480 1042960407 /nfs/dbraw/zinc/96/04/07/1042960407.db2.gz BZKIIZKQINTBGD-JOCHJYFZSA-N 2 0 322.496 4.434 50 0 DIAARP C/C(=C\c1ccccc1)C[N@@H+]1CC[C@@]2(C1)CCC[NH+](CC1CC1)C2 ZINC000011815725 1056709003 /nfs/dbraw/zinc/70/90/03/1056709003.db2.gz AFILABJBQDDGEV-SLTDHEAWSA-N 2 0 324.512 4.288 50 0 DIAARP COc1ccc([C@@H](C)[C@@H](C)[NH2+]C2CC(C)(C)[NH2+]C(C)(C)C2)cc1 ZINC000097016415 185397634 /nfs/dbraw/zinc/39/76/34/185397634.db2.gz BJXOPMOBERCBCH-LSDHHAIUSA-N 2 0 318.505 4.086 50 0 DIAARP CC[NH+](CC)CCCNC(=[NH2+])[C@H](C)c1ccc(CC(C)C)cc1 ZINC000025504007 190651082 /nfs/dbraw/zinc/65/10/82/190651082.db2.gz PGOMMNOHXDTPOT-QGZVFWFLSA-N 2 0 317.521 4.287 50 0 DIAARP Cc1cccc(C[N@H+]2CCCC[C@H]2c2ccc(C[NH+](C)C)cc2)n1 ZINC000072433200 191164988 /nfs/dbraw/zinc/16/49/88/191164988.db2.gz AHVYQMXOLQTRBV-NRFANRHFSA-N 2 0 323.484 4.179 50 0 DIAARP C[N@H+](CCC1CC[NH+](C)CC1)Cc1cc2ccccc2s1 ZINC000020149156 182192339 /nfs/dbraw/zinc/19/23/39/182192339.db2.gz RRYZAHJKPFPLES-UHFFFAOYSA-N 2 0 302.487 4.065 50 0 DIAARP CC[NH+]1CCC([NH2+]CCC(c2ccccc2)c2ccccc2)CC1 ZINC000004030646 340452432 /nfs/dbraw/zinc/45/24/32/340452432.db2.gz ZCDBPTMMQCMCOG-UHFFFAOYSA-N 2 0 322.496 4.283 50 0 DIAARP Cc1cc(N[C@@H](C[NH+](C)C)c2ccccc2)c2ccccc2[nH+]1 ZINC000089583058 563891121 /nfs/dbraw/zinc/89/11/21/563891121.db2.gz LEMCKLLHDPKKQK-FQEVSTJZSA-N 2 0 305.425 4.258 50 0 DIAARP Cc1cc(C)[n+](-c2ccc(-[n+]3c(C)cc(C)cc3C)cc2)c(C)c1 ZINC000003107398 568416801 /nfs/dbraw/zinc/41/68/01/568416801.db2.gz BGOOTUBWKVYZOT-UHFFFAOYSA-N 2 0 318.464 4.091 50 0 DIAARP Cc1ccsc1C[N@H+](C)Cc1cc(C[NH+]2CCCC2)cs1 ZINC001506418644 1063511329 /nfs/dbraw/zinc/51/13/29/1063511329.db2.gz ULVXCZNAVWHVTH-UHFFFAOYSA-N 2 0 320.527 4.346 50 0 DIAARP C[NH+](C)C1CCC([NH2+][C@H]2CCSc3ccc(Cl)cc32)CC1 ZINC000225632634 186285232 /nfs/dbraw/zinc/28/52/32/186285232.db2.gz FJXVWWSMCWNSHT-XUJLQICISA-N 2 0 324.921 4.339 50 0 DIAARP CC1(C)CC([NH2+]Cc2ccc(Cl)c(Cl)c2)CC(C)(C)[NH2+]1 ZINC000021805051 182291575 /nfs/dbraw/zinc/29/15/75/182291575.db2.gz WSZXWDIEOWYJAR-UHFFFAOYSA-N 2 0 315.288 4.392 50 0 DIAARP CC(C)=CC[N@@H+](C)C[C@H]1CCC[NH+](CCc2ccccc2C)C1 ZINC000011934222 563602720 /nfs/dbraw/zinc/60/27/20/563602720.db2.gz HHWFRDNICCRSEG-HXUWFJFHSA-N 2 0 314.517 4.148 50 0 DIAARP CC(C)(C)[C@H]([NH2+][C@H]1CC[N@@H+]2CCC[C@@H]2C1)c1ccc(F)cc1 ZINC000095972013 563933513 /nfs/dbraw/zinc/93/35/13/563933513.db2.gz WIJOYLPNTPBLHK-RCCFBDPRSA-N 2 0 304.453 4.129 50 0 DIAARP CC1=[N+](C)c2ccc(-c3sc4ccccc4[n+]3C)cc2C1(C)C ZINC000003198001 563942837 /nfs/dbraw/zinc/94/28/37/563942837.db2.gz CAMQRAWHEWBOKB-UHFFFAOYSA-N 2 0 322.477 4.419 50 0 DIAARP Cc1ccsc1C[N@H+]1CCC[C@H]1c1ccc(C[NH+](C)C)cc1 ZINC001506412464 1063508091 /nfs/dbraw/zinc/50/80/91/1063508091.db2.gz DQKLHVXOPXMSSY-SFHVURJKSA-N 2 0 314.498 4.455 50 0 DIAARP C[NH+](C)Cc1ccc([C@H]2CCCC[N@@H+]2Cc2cccc(O)c2)cc1 ZINC000072406926 191153045 /nfs/dbraw/zinc/15/30/45/191153045.db2.gz RTDRSEOAGVNTMZ-OAQYLSRUSA-N 2 0 324.468 4.181 50 0 DIAARP Cc1cc(C)c(C[NH2+]Cc2ccc(C[NH+]3CCCC3)cc2)c(C)c1 ZINC000061557015 184174466 /nfs/dbraw/zinc/17/44/66/184174466.db2.gz QSDJJYQYBUGKRH-UHFFFAOYSA-N 2 0 322.496 4.497 50 0 DIAARP c1ccc(C2CCC([NH+]3CCC([NH+]4CCCC4)CC3)CC2)cc1 ZINC000001154964 563278376 /nfs/dbraw/zinc/27/83/76/563278376.db2.gz BSMJIPCDIZCBHQ-UHFFFAOYSA-N 2 0 312.501 4.273 50 0 DIAARP Cc1ccc(C[NH+]2CCC(C[N@@H+](C)C[C@@H]3CC=CCC3)CC2)o1 ZINC000012431466 1057161654 /nfs/dbraw/zinc/16/16/54/1057161654.db2.gz HAWGHCYCOPJOJV-GOSISDBHSA-N 2 0 316.489 4.088 50 0 DIAARP COc1ccc([C@H](C)[C@@H](C)[NH2+]C2CC(C)(C)[NH2+]C(C)(C)C2)cc1 ZINC000097016412 185397654 /nfs/dbraw/zinc/39/76/54/185397654.db2.gz BJXOPMOBERCBCH-HUUCEWRRSA-N 2 0 318.505 4.086 50 0 DIAARP CCCCc1nc(CN2CCC[C@H]2c2ccc(F)cc2)c[nH]1 ZINC000072166755 191067095 /nfs/dbraw/zinc/06/70/95/191067095.db2.gz BOUPSXFICKVPIV-KRWDZBQOSA-N 2 0 301.409 4.229 50 0 DIAARP C[C@@H]1CCC[C@@H]([NH+]2CCC([N@H+](C)Cc3ccccc3)CC2)C1 ZINC000004745608 181146823 /nfs/dbraw/zinc/14/68/23/181146823.db2.gz TYZDDRFEDHYQMD-YLJYHZDGSA-N 2 0 300.490 4.162 50 0 DIAARP c1ccc(CCC[NH+]2CCC(C[NH+]3CCCCCC3)CC2)cc1 ZINC000058470720 184120155 /nfs/dbraw/zinc/12/01/55/184120155.db2.gz WEWCQLKOXXRODZ-UHFFFAOYSA-N 2 0 314.517 4.207 50 0 DIAARP CC[NH+](CC)CCCNC(=[NH2+])[C@@H](C)c1ccc(CC(C)C)cc1 ZINC000025504002 563423798 /nfs/dbraw/zinc/42/37/98/563423798.db2.gz PGOMMNOHXDTPOT-KRWDZBQOSA-N 2 0 317.521 4.287 50 0 DIAARP c1ccc([C@@H]2C[N@@H+](C3CC3)CC3(CC[NH+](CC4CC4)CC3)C2)cc1 ZINC000095357937 563529730 /nfs/dbraw/zinc/52/97/30/563529730.db2.gz ZBHBCFNRXNZTCU-FQEVSTJZSA-N 2 0 324.512 4.131 50 0 DIAARP Cc1cc(NC[C@H](c2cccs2)[NH+](C)C)c2ccccc2[nH+]1 ZINC000089583135 563891141 /nfs/dbraw/zinc/89/11/41/563891141.db2.gz FDFUWNDKEQDKRQ-QGZVFWFLSA-N 2 0 311.454 4.320 50 0 DIAARP Cc1cc(NCC[N@@H+]2CCc3ccccc3C2)c2ccccc2[nH+]1 ZINC000089583198 563891153 /nfs/dbraw/zinc/89/11/53/563891153.db2.gz BRBWXUAIOZWEKF-UHFFFAOYSA-N 2 0 317.436 4.013 50 0 DIAARP C[NH+](C)C1CCC([NH2+][C@@H]2CCSc3ccc(Cl)cc32)CC1 ZINC000225632606 186284895 /nfs/dbraw/zinc/28/48/95/186284895.db2.gz FJXVWWSMCWNSHT-ZBCRRDGASA-N 2 0 324.921 4.339 50 0 DIAARP C[C@@H]1CCC[C@H]([NH+]2CCC([N@H+](C)Cc3ccccc3)CC2)C1 ZINC000004745604 181146764 /nfs/dbraw/zinc/14/67/64/181146764.db2.gz TYZDDRFEDHYQMD-XLIONFOSSA-N 2 0 300.490 4.162 50 0 DIAARP C[NH+](C)Cc1ccc([C@H]2CCCC[N@@H+]2Cc2ccc(O)cc2)cc1 ZINC000072408401 257270803 /nfs/dbraw/zinc/27/08/03/257270803.db2.gz PCSAYOBVMBNGEM-OAQYLSRUSA-N 2 0 324.468 4.181 50 0 DIAARP Cc1ccccc1CC[NH+]1CCC(C[N@@H+](C)C2CCCC2)CC1 ZINC000012430504 563369033 /nfs/dbraw/zinc/36/90/33/563369033.db2.gz VCKHSDXPDLADAQ-UHFFFAOYSA-N 2 0 314.517 4.124 50 0 DIAARP Cc1cc(NC[C@@H](c2ccccc2)[NH+](C)C)c2ccccc2[nH+]1 ZINC000089583122 563891239 /nfs/dbraw/zinc/89/12/39/563891239.db2.gz LJMUFVBIHUNYPX-FQEVSTJZSA-N 2 0 305.425 4.258 50 0 DIAARP CC1(C)CCC[C@@H]1[NH2+][C@@H]1C[C@H]2CC[C@@H](C1)[N@H+]2Cc1ccccc1 ZINC000253369785 563924889 /nfs/dbraw/zinc/92/48/89/563924889.db2.gz ICKZXLKBWNWZMI-HAGHYFMRSA-N 2 0 312.501 4.350 50 0 DIAARP C[C@H]([NH2+]CCCc1ccccc1)[C@@H]1CC[N@H+](Cc2ccccc2)C1 ZINC000095995442 563934351 /nfs/dbraw/zinc/93/43/51/563934351.db2.gz PHMREHRVUUJDDC-SIKLNZKXSA-N 2 0 322.496 4.119 50 0 DIAARP C[C@H](Cc1ccccc1)[NH2+]CCCC[NH2+][C@@H](C)Cc1ccccc1 ZINC000003058784 563941795 /nfs/dbraw/zinc/94/17/95/563941795.db2.gz WQJMQJVSPXMDNH-BGYRXZFFSA-N 2 0 324.512 4.208 50 0 DIAARP CCN1CCC([N@H+](CCc2ccccc2)Cc2ccccc2)CC1 ZINC000004030530 1041569785 /nfs/dbraw/zinc/56/97/85/1041569785.db2.gz QAHFRCDCOPIEGQ-UHFFFAOYSA-N 2 0 322.496 4.216 50 0 DIAARP C[NH2+]C[C@@H]1CCC[N@H+](Cc2cccc3c4ccccc4oc32)C1 ZINC000823954614 1050187838 /nfs/dbraw/zinc/18/78/38/1050187838.db2.gz DVJOEFDIMSHAII-HNNXBMFYSA-N 2 0 308.425 4.017 50 0 DIAARP Cc1cnc([C@@H]2CC[N@H+](Cc3ccc(F)cc3F)C2)n1C(C)C ZINC000581815718 1051321267 /nfs/dbraw/zinc/32/12/67/1051321267.db2.gz GVZBOEFKPKGFHD-OAHLLOKOSA-N 2 0 319.399 4.040 50 0 DIAARP C/C(=C\c1ccccc1)C[N@@H+]1CC[C@]2(C1)CCC[NH+](CC1CC1)C2 ZINC000011815727 1056709317 /nfs/dbraw/zinc/70/93/17/1056709317.db2.gz AFILABJBQDDGEV-PGPKDTDWSA-N 2 0 324.512 4.288 50 0 DIAARP Cc1ccc(C[NH+]2CCC(C[N@@H+](C)C[C@H]3CC=CCC3)CC2)o1 ZINC000012431465 1057161574 /nfs/dbraw/zinc/16/15/74/1057161574.db2.gz HAWGHCYCOPJOJV-SFHVURJKSA-N 2 0 316.489 4.088 50 0 DIAARP Cc1ccc(C)c2c1CCC[C@@H]2[NH+]1CCC([NH+]2CCCC2)CC1 ZINC000095453388 185369456 /nfs/dbraw/zinc/36/94/56/185369456.db2.gz WGFCMUNGVPPUDF-FQEVSTJZSA-N 2 0 312.501 4.241 50 0 DIAARP Cc1ccc(C[N@H+]2CCCC[C@@H]2c2ccc(C[NH+](C)C)cc2)o1 ZINC000072421048 191158296 /nfs/dbraw/zinc/15/82/96/191158296.db2.gz AQNKDZSLMKDBHP-HXUWFJFHSA-N 2 0 312.457 4.377 50 0 DIAARP CC(C)Cn1cncc1C[N@@H+]1CCCCC[C@@H]1c1ccco1 ZINC000244899923 563779937 /nfs/dbraw/zinc/77/99/37/563779937.db2.gz ZTBRERNJBCWYSS-QGZVFWFLSA-N 2 0 301.434 4.249 50 0 DIAARP CC[NH+](CC)Cc1ccc(OC(C)C)c(C[NH+](CC)CC)c1 ZINC000022171000 1036793149 /nfs/dbraw/zinc/79/31/49/1036793149.db2.gz OQZZVTFRJBECDS-UHFFFAOYSA-N 2 0 306.494 4.157 50 0 DIAARP [NH3+][C@H]1[C@@H]2CC[C@H]1C[N@@H+](Cc1cccc3c4ccccc4sc31)C2 ZINC000885938888 1043195336 /nfs/dbraw/zinc/19/53/36/1043195336.db2.gz FRZUFMDSVQZLNE-BDQBCWGISA-N 2 0 322.477 4.224 50 0 DIAARP C[NH2+]C[C@H]1CCC[N@H+](Cc2cccc3c4ccccc4oc32)C1 ZINC000823954615 1050189414 /nfs/dbraw/zinc/18/94/14/1050189414.db2.gz DVJOEFDIMSHAII-OAHLLOKOSA-N 2 0 308.425 4.017 50 0 DIAARP Cc1cnc(C2CC2)n1[C@H]1CCC[N@H+](Cc2cccc(F)c2)C1 ZINC000575547031 1050647010 /nfs/dbraw/zinc/64/70/10/1050647010.db2.gz WNVDAERVFPQSES-SFHVURJKSA-N 2 0 313.420 4.045 50 0 DIAARP CCCC[C@@H]([NH2+]C1CCC2(CC[NH2+]CC2)CC1)c1cccnc1 ZINC000952968185 1051126684 /nfs/dbraw/zinc/12/66/84/1051126684.db2.gz KJGZNNAYMYNOBT-LJQANCHMSA-N 2 0 315.505 4.215 50 0 DIAARP C[C@@H]([NH2+][C@@H](C)c1ccccc1)[C@@H]1CC[N@H+](Cc2ccccc2)C1 ZINC000309921973 1056622842 /nfs/dbraw/zinc/62/28/42/1056622842.db2.gz RESUTTWFXRXMTK-WAOWUJCRSA-N 2 0 308.469 4.248 50 0 DIAARP CCC[C@@H]1C=CC[N@@H+]1Cc1cc(C[NH+]2CCCCC2)cs1 ZINC000822804637 1057809687 /nfs/dbraw/zinc/80/96/87/1057809687.db2.gz ZIVYYUCPJHRFEE-QGZVFWFLSA-N 2 0 304.503 4.275 50 0 DIAARP CCC[C@H]1C=CC[N@@H+]1Cc1cc(C[NH+]2CCCCC2)cs1 ZINC000822804636 1057809923 /nfs/dbraw/zinc/80/99/23/1057809923.db2.gz ZIVYYUCPJHRFEE-KRWDZBQOSA-N 2 0 304.503 4.275 50 0 DIAARP Cc1ccc(C)c2c1CCC[C@H]2[NH+]1CCC([NH+]2CCCC2)CC1 ZINC000095453389 185369459 /nfs/dbraw/zinc/36/94/59/185369459.db2.gz WGFCMUNGVPPUDF-HXUWFJFHSA-N 2 0 312.501 4.241 50 0 DIAARP Cc1ccccc1CC[NH+]1CCC[C@@H](C[N@@H+](C)CC(C)(C)C)C1 ZINC000011767897 563359354 /nfs/dbraw/zinc/35/93/54/563359354.db2.gz PKHJDEZZQLFRPM-IBGZPJMESA-N 2 0 316.533 4.227 50 0 DIAARP CC(C)CC[N@H+](C)CC1CC[NH+](CCc2cccc(F)c2)CC1 ZINC000012203683 563364778 /nfs/dbraw/zinc/36/47/78/563364778.db2.gz OPTKEIJZLVMMLW-UHFFFAOYSA-N 2 0 320.496 4.058 50 0 DIAARP C#[N+]c1ccc2c(c1)CO[C@@]2(CCC[NH+](C)C)c1ccc(F)cc1 ZINC000100041083 563890409 /nfs/dbraw/zinc/89/04/09/563890409.db2.gz OQTWSGBVNVHGEM-FQEVSTJZSA-N 2 0 324.399 4.492 50 0 DIAARP CSc1cccc(C[N@H+](C)Cc2cc(C[NH+](C)C)cs2)c1 ZINC001506405707 1063508014 /nfs/dbraw/zinc/50/80/14/1063508014.db2.gz BNWJXGKQCIXVGY-UHFFFAOYSA-N 2 0 320.527 4.164 50 0 DIAARP C[NH+](C)Cc1ccc([C@H]2CCC[N@@H+]2C2Cc3ccccc3C2)cc1 ZINC001506416295 1063508329 /nfs/dbraw/zinc/50/83/29/1063508329.db2.gz FOPONWYAAVWDNK-JOCHJYFZSA-N 2 0 320.480 4.053 50 0 DIAARP C[NH+](C)Cc1ccc([C@@H]2CCCC[N@@H+]2Cc2cccc(O)c2)cc1 ZINC000072406925 191152892 /nfs/dbraw/zinc/15/28/92/191152892.db2.gz RTDRSEOAGVNTMZ-NRFANRHFSA-N 2 0 324.468 4.181 50 0 DIAARP C[NH+](C)CCCNc1cc(-c2ccccc2)[nH+]c2ccccc12 ZINC000005668167 181269204 /nfs/dbraw/zinc/26/92/04/181269204.db2.gz IKQBMZYOJJWBSO-UHFFFAOYSA-N 2 0 305.425 4.265 50 0 DIAARP C[NH+](C)Cc1ccc([C@@H]2CCCC[N@@H+]2Cc2ccc(O)cc2)cc1 ZINC000072408400 257270733 /nfs/dbraw/zinc/27/07/33/257270733.db2.gz PCSAYOBVMBNGEM-NRFANRHFSA-N 2 0 324.468 4.181 50 0 DIAARP c1ccc(Oc2cccc(C[N@@H+]3CCC4(C3)CC[NH2+]CC4)c2)cc1 ZINC000067909466 563493119 /nfs/dbraw/zinc/49/31/19/563493119.db2.gz WRYFWZVAEULUAF-UHFFFAOYSA-N 2 0 322.452 4.054 50 0 DIAARP C[C@@H](c1ccc(C[N@H+](Cc2cccc(O)c2)C2CC2)cc1)[NH+](C)C ZINC000215361671 563705785 /nfs/dbraw/zinc/70/57/85/563705785.db2.gz JDKPIQYEAFZGAH-INIZCTEOSA-N 2 0 324.468 4.179 50 0 DIAARP Cc1cc(NC[C@H](c2ccccc2)[NH+](C)C)c2ccccc2[nH+]1 ZINC000089583125 563891263 /nfs/dbraw/zinc/89/12/63/563891263.db2.gz LJMUFVBIHUNYPX-HXUWFJFHSA-N 2 0 305.425 4.258 50 0 DIAARP C[C@@]12C[NH2+]C[C@@](C)(C[N@@H+](C(c3ccccc3)c3ccccc3)C1)C2 ZINC000002273643 563921190 /nfs/dbraw/zinc/92/11/90/563921190.db2.gz SJMBNLLHJPEHNV-SZPZYZBQSA-N 2 0 320.480 4.098 50 0 DIAARP CC1(C)CCC[C@H]1[NH2+][C@@H]1C[C@H]2CC[C@@H](C1)[N@H+]2Cc1ccccc1 ZINC000253369788 563925018 /nfs/dbraw/zinc/92/50/18/563925018.db2.gz ICKZXLKBWNWZMI-YSTOQKLRSA-N 2 0 312.501 4.350 50 0 DIAARP C[C@H]([NH2+]CCCc1ccccc1)[C@H]1CC[N@H+](Cc2ccccc2)C1 ZINC000095995444 563934374 /nfs/dbraw/zinc/93/43/74/563934374.db2.gz PHMREHRVUUJDDC-UGKGYDQZSA-N 2 0 322.496 4.119 50 0 DIAARP C[NH+](C)Cc1ccc([C@H]2CCCC[N@@H+]2CCC(F)(F)F)cc1 ZINC000067803473 190722836 /nfs/dbraw/zinc/72/28/36/190722836.db2.gz KLWRLSUUVOXUDS-MRXNPFEDSA-N 2 0 314.395 4.228 50 0 DIAARP CCCCc1nc(CN2CCC[C@@H]2c2ccc(F)cc2)c[nH]1 ZINC000072166754 191067376 /nfs/dbraw/zinc/06/73/76/191067376.db2.gz BOUPSXFICKVPIV-QGZVFWFLSA-N 2 0 301.409 4.229 50 0 DIAARP C[C@H]1CCC[C@@H]([NH+]2CCC([N@H+](C)Cc3ccccc3)CC2)C1 ZINC000004745611 181146894 /nfs/dbraw/zinc/14/68/94/181146894.db2.gz TYZDDRFEDHYQMD-FXAWDEMLSA-N 2 0 300.490 4.162 50 0 DIAARP C[C@@H]([NH2+][C@@H](C)[C@H]1CC[N@H+](Cc2ccccc2)C1)c1ccccc1 ZINC000508699459 340250982 /nfs/dbraw/zinc/25/09/82/340250982.db2.gz RESUTTWFXRXMTK-LQWHRVPQSA-N 2 0 308.469 4.248 50 0 DIAARP C[C@H](c1ccc(C[N@H+](Cc2cccc(O)c2)C2CC2)cc1)[NH+](C)C ZINC000215361712 563705865 /nfs/dbraw/zinc/70/58/65/563705865.db2.gz JDKPIQYEAFZGAH-MRXNPFEDSA-N 2 0 324.468 4.179 50 0 DIAARP C[C@@H]([NH2+][C@@H](C)c1ccccc1)[C@H]1CC[N@H+](Cc2ccccc2)C1 ZINC000309921972 1040098893 /nfs/dbraw/zinc/09/88/93/1040098893.db2.gz RESUTTWFXRXMTK-UEXGIBASSA-N 2 0 308.469 4.248 50 0 DIAARP CCC[NH+]1CCC([NH2+]CC(c2ccccc2)c2ccccc2)CC1 ZINC000004612725 181129846 /nfs/dbraw/zinc/12/98/46/181129846.db2.gz RHELSOOBFHKAIG-UHFFFAOYSA-N 2 0 322.496 4.283 50 0 DIAARP C[N@H+](Cc1ccccc1)C1CC[NH+](CCCc2ccccc2)CC1 ZINC000004703469 181139827 /nfs/dbraw/zinc/13/98/27/181139827.db2.gz QKHJITUCMYFHBJ-UHFFFAOYSA-N 2 0 322.496 4.216 50 0 DIAARP CC(C)[N@H+](C)Cc1cccc(C[NH2+][C@H](C)c2cccc(O)c2)c1 ZINC000194871542 201303683 /nfs/dbraw/zinc/30/36/83/201303683.db2.gz CAKURFBZERXJNR-MRXNPFEDSA-N 2 0 312.457 4.083 50 0 DIAARP Clc1cccc2c1CC[C@@H]2[NH+]1CCC(C[NH+]2CCCC2)CC1 ZINC000084445435 563826836 /nfs/dbraw/zinc/82/68/36/563826836.db2.gz HCXWYJOXDGVDOW-IBGZPJMESA-N 2 0 318.892 4.135 50 0 DIAARP CC1(C)CCC[C@H]1[NH2+][C@H]1C[C@H]2CC[C@@H](C1)[N@H+]2Cc1ccccc1 ZINC000253369786 563924900 /nfs/dbraw/zinc/92/49/00/563924900.db2.gz ICKZXLKBWNWZMI-IYWMVGAKSA-N 2 0 312.501 4.350 50 0 DIAARP CCCC[C@H]([NH2+]C1CCC2(CC[NH2+]CC2)CC1)c1cccnc1 ZINC000952968176 1051126420 /nfs/dbraw/zinc/12/64/20/1051126420.db2.gz KJGZNNAYMYNOBT-IBGZPJMESA-N 2 0 315.505 4.215 50 0 DIAARP