smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C=C(C)C[C@H]([NH2+][C@H](C)c1ccco1)c1ccccc1 ZINC000000355892 169615953 /nfs/dbraw/zinc/61/59/53/169615953.db2.gz OLLUPEAIUMBQDV-ZBFHGGJFSA-N 1 0 255.361 4.638 50 30 CJEARO N#Cc1cccc(Nc2c3ccccc3[nH+]c3c2CCCC3)c1 ZINC000000429749 567930598 /nfs/dbraw/zinc/93/05/98/567930598.db2.gz XHQUMJLPQUTNMD-UHFFFAOYSA-N 1 0 299.377 4.729 50 30 CJEARO C=C(C)c1c2c(c(Cl)c3ccccc31)C[N+](C)(C)C2 ZINC000000494804 570283184 /nfs/dbraw/zinc/28/31/84/570283184.db2.gz QSWNHOFFNLGKCD-UHFFFAOYSA-N 1 0 272.799 4.616 50 30 CJEARO Cc1ccc(NC2=[NH+]C(C)(C)Cc3cc(C)c(C)cc32)cc1 ZINC000001193999 566840167 /nfs/dbraw/zinc/84/01/67/566840167.db2.gz FBTIYMHPYCTUFX-UHFFFAOYSA-N 1 0 292.426 4.614 50 30 CJEARO C[NH+](C)C(C)(C)C#CCC(c1ccccc1)c1ccccc1 ZINC000001240243 169692499 /nfs/dbraw/zinc/69/24/99/169692499.db2.gz ZZGNRQDFJUEJJV-UHFFFAOYSA-N 1 0 291.438 4.552 50 30 CJEARO C=CC[C@@H]1[NH2+]C2(CCCC2)Cc2c3ccccc3ccc21 ZINC000001308270 566860885 /nfs/dbraw/zinc/86/08/85/566860885.db2.gz QEKPWDRFJXXNLY-IBGZPJMESA-N 1 0 277.411 4.916 50 30 CJEARO C[N@H+](C/C=C/C#CC(C)(C)C)Cc1cccc2ccccc21 ZINC000001530981 566899566 /nfs/dbraw/zinc/89/95/66/566899566.db2.gz DOMXUEMWDBAQBQ-WEVVVXLNSA-N 1 0 291.438 4.877 50 30 fda CJEARO CCCCCCCCCC[n+]1cccc(Br)c1 ZINC000001668840 567840814 /nfs/dbraw/zinc/84/08/14/567840814.db2.gz BXPVCDVLBBMPKH-UHFFFAOYSA-N 1 0 299.276 4.877 50 30 CJEARO CCCCCCCCCCCCSC1=[NH+]CCN1 ZINC000001686308 528125398 /nfs/dbraw/zinc/12/53/98/528125398.db2.gz UAJHYEQEXZNPOT-UHFFFAOYSA-N 1 0 270.486 4.600 50 30 CJEARO O=[N+](Cc1ccc(C(F)(F)F)cc1)c1ccc(Cl)cc1 ZINC000001798832 566964483 /nfs/dbraw/zinc/96/44/83/566964483.db2.gz XVYQPOLDPYTOLV-DJKKODMXSA-N 1 0 299.679 4.620 50 30 CJEARO C#CC[N+](C)(C)CCCCCCCCCCCC ZINC000001835275 566844690 /nfs/dbraw/zinc/84/46/90/566844690.db2.gz XSJWTEZTQHSADD-UHFFFAOYSA-N 1 0 252.466 4.617 50 30 CJEARO CCCCCCCCCCCCn1ccc(=[NH2+])cc1 ZINC000002250503 520016264 /nfs/dbraw/zinc/01/62/64/520016264.db2.gz JDGQYAUETBNXKG-UHFFFAOYSA-N 1 0 262.441 4.888 50 30 CJEARO C=CCO[PH+](N(C(C)C)C(C)C)N(C(C)C)C(C)C ZINC000002556945 567925473 /nfs/dbraw/zinc/92/54/73/567925473.db2.gz ZTEGHJIXOZLSOH-UHFFFAOYSA-N 1 0 288.416 4.654 50 30 CJEARO C=CCc1cc(Cl)ccc1OCCCC[NH2+][C@@H](C)CC ZINC000002822139 169834452 /nfs/dbraw/zinc/83/44/52/169834452.db2.gz SKPGYTBIQXNDHY-AWEZNQCLSA-N 1 0 295.854 4.616 50 30 CJEARO C=CC[NH+](CC=C)CCCOc1cc(C(C)C)ccc1C ZINC000002838756 570310581 /nfs/dbraw/zinc/31/05/81/570310581.db2.gz VOQPQYLOCCCGGT-UHFFFAOYSA-N 1 0 287.447 4.561 50 30 CJEARO C=CC[NH2+]CCCCOc1ccc(Cl)cc1C(C)(C)C ZINC000003000310 567951865 /nfs/dbraw/zinc/95/18/65/567951865.db2.gz ILTOUGNOWKCJAO-UHFFFAOYSA-N 1 0 295.854 4.572 50 30 CJEARO C=CCc1cc(Cl)ccc1OCCCC[NH+](CC)CC ZINC000003000894 570314497 /nfs/dbraw/zinc/31/44/97/570314497.db2.gz FGBIVPWLMSTHGI-UHFFFAOYSA-N 1 0 295.854 4.569 50 30 CJEARO C=CC[NH+](CC=C)CCCOc1cc(C)ccc1C(C)C ZINC000003001120 518767904 /nfs/dbraw/zinc/76/79/04/518767904.db2.gz HUOYQADJZICRFW-UHFFFAOYSA-N 1 0 287.447 4.561 50 30 CJEARO CCCCCCCCc1ccc(C(=O)CC[NH+](C)C)cc1 ZINC000003108553 570320051 /nfs/dbraw/zinc/32/00/51/570320051.db2.gz VUWOLCKJRHRNTA-UHFFFAOYSA-N 1 0 289.463 4.724 50 30 CJEARO C=CC[C@H]([NH2+]Cc1ccccc1)c1ccc(Cl)cc1 ZINC000003315257 566850749 /nfs/dbraw/zinc/85/07/49/566850749.db2.gz PDPJYNHHYJDVRH-KRWDZBQOSA-N 1 0 271.791 4.747 50 30 CJEARO C=CC[C@@H]([NH2+]Cc1ccccc1)c1ccc(Cl)cc1 ZINC000003315258 566850464 /nfs/dbraw/zinc/85/04/64/566850464.db2.gz PDPJYNHHYJDVRH-QGZVFWFLSA-N 1 0 271.791 4.747 50 30 CJEARO c1ccc(NC(Nc2ccccc2)=[NH+]c2ccccc2)cc1 ZINC000003874013 567854115 /nfs/dbraw/zinc/85/41/15/567854115.db2.gz FUPAJKKAHDLPAZ-UHFFFAOYSA-N 1 0 287.366 4.898 50 30 CJEARO C/[S+]=c1\ssc2c1-c1ccc(C)cc1NC2(C)C ZINC000003880377 261055232 /nfs/dbraw/zinc/05/52/32/261055232.db2.gz OQWYUHXGXAUWIV-UHFFFAOYSA-N 1 0 294.490 4.690 50 30 CJEARO c1ccc([S+](c2ccccc2)c2ccccc2)cc1 ZINC000003898186 567854344 /nfs/dbraw/zinc/85/43/44/567854344.db2.gz WLOQLWBIJZDHET-UHFFFAOYSA-N 1 0 263.385 4.782 50 30 in-vitro CJEARO C=C(C)C[C@H]([NH2+][C@@H](C)c1ccco1)c1ccccc1 ZINC000004298749 566890382 /nfs/dbraw/zinc/89/03/82/566890382.db2.gz OLLUPEAIUMBQDV-HOCLYGCPSA-N 1 0 255.361 4.638 50 30 CJEARO C[N+](CC#CC1CC1)(C1CCCCC1)C1CCCCC1 ZINC000004307120 570338500 /nfs/dbraw/zinc/33/85/00/570338500.db2.gz NWMIHDSZBJTDEU-UHFFFAOYSA-N 1 0 274.472 4.512 50 30 CJEARO c1ccc([S+]2c3ccccc3Nc3ccccc32)cc1 ZINC000004421403 567932319 /nfs/dbraw/zinc/93/23/19/567932319.db2.gz GCCZGDQMRHSGRW-UHFFFAOYSA-N 1 0 276.384 4.839 50 30 CJEARO Cc1[nH]c2ccccc2c1/C=[NH+]/C12CC3CC(CC(C3)C1)C2 ZINC000004452437 567932394 /nfs/dbraw/zinc/93/23/94/567932394.db2.gz UYZRISZGCVLYLO-CIAFOILYSA-N 1 0 292.426 4.864 50 30 CJEARO C[N@H+](C/C=C\C#CC(C)(C)C)Cc1cccc2ccccc21 ZINC000004467397 566890082 /nfs/dbraw/zinc/89/00/82/566890082.db2.gz DOMXUEMWDBAQBQ-UITAMQMPSA-N 1 0 291.438 4.877 50 30 world CJEARO C(=NNc1c2ccccc2[nH+]c2ccccc21)c1ccccc1 ZINC000004531727 567858079 /nfs/dbraw/zinc/85/80/79/567858079.db2.gz MJFDJGRZSPGJJU-KGENOOAVSA-N 1 0 297.361 4.834 50 30 CJEARO CSC1=C(c2ccc(C)cc2)/C(=N/C(C)(C)C)C1 ZINC000004567151 567858016 /nfs/dbraw/zinc/85/80/16/567858016.db2.gz BNWDCZFFECSYRH-GHRIWEEISA-N 1 0 259.418 4.712 50 30 CJEARO C=CC[C@@](C)([NH2+]Cc1ccccc1)c1ccc(C)cc1 ZINC000004713340 170003466 /nfs/dbraw/zinc/00/34/66/170003466.db2.gz WDUWPOZKUAURIE-LJQANCHMSA-N 1 0 265.400 4.576 50 30 CJEARO C=CC[C@](C)([NH2+]Cc1ccccc1)c1ccc(C)cc1 ZINC000004713341 170003445 /nfs/dbraw/zinc/00/34/45/170003445.db2.gz WDUWPOZKUAURIE-IBGZPJMESA-N 1 0 265.400 4.576 50 30 CJEARO C=CC[C@H]1[NH2+]C2(CCCC2)Cc2c3ccccc3ccc21 ZINC000004811885 170021203 /nfs/dbraw/zinc/02/12/03/170021203.db2.gz QEKPWDRFJXXNLY-LJQANCHMSA-N 1 0 277.411 4.916 50 30 CJEARO C=C(C)[C@H]1CC=C(C[N@@H+]2CCCC[C@@H]2c2cccnc2)CC1 ZINC000004982735 567888325 /nfs/dbraw/zinc/88/83/25/567888325.db2.gz ZUJWWPBMPOZWGP-AZUAARDMSA-N 1 0 296.458 4.911 50 30 CJEARO C=C(C)[C@@H]1CC=C(C[N@@H+]2CCCC[C@@H]2c2cccnc2)CC1 ZINC000004982736 567888343 /nfs/dbraw/zinc/88/83/43/567888343.db2.gz ZUJWWPBMPOZWGP-UYAOXDASSA-N 1 0 296.458 4.911 50 30 CJEARO COc1ccc([S+](c2ccccc2)c2ccccc2)cc1 ZINC000005018284 170056274 /nfs/dbraw/zinc/05/62/74/170056274.db2.gz CVBASHMCALKFME-UHFFFAOYSA-N 1 0 293.411 4.791 50 30 CJEARO Fc1ccc([S+](c2ccccc2)c2ccccc2)cc1 ZINC000005018304 170056292 /nfs/dbraw/zinc/05/62/92/170056292.db2.gz JTOWCKDEJVXWAR-UHFFFAOYSA-N 1 0 281.375 4.921 50 30 CJEARO COc1ccc(-c2cc(C)[s+]c(-c3ccccc3)c2)cc1 ZINC000005165620 230369346 /nfs/dbraw/zinc/36/93/46/230369346.db2.gz ACYQRAMCTKTBAN-UHFFFAOYSA-N 1 0 293.411 4.835 50 30 CJEARO C[P+](CCC#N)(CCC#N)Cc1cccc2ccccc21 ZINC000005377698 170091245 /nfs/dbraw/zinc/09/12/45/170091245.db2.gz YRRZTNFFANNTMI-UHFFFAOYSA-N 1 0 295.346 4.815 50 30 CJEARO C=CC[n+]1c(/C=C/c2ccccc2)sc2ccccc21 ZINC000005495029 170104385 /nfs/dbraw/zinc/10/43/85/170104385.db2.gz OIFASNVXJJEHPV-OUKQBFOZSA-N 1 0 278.400 4.545 50 30 CJEARO C=CC[NH2+]Cc1ccc(-c2cc(Cl)cc(Cl)c2)o1 ZINC000006855896 170249587 /nfs/dbraw/zinc/24/95/87/170249587.db2.gz GKTHMXJTZONCPQ-UHFFFAOYSA-N 1 0 282.170 4.529 50 30 CJEARO C=CC[NH2+]Cc1ccc(-c2cc(Cl)ccc2Cl)o1 ZINC000006855898 170249624 /nfs/dbraw/zinc/24/96/24/170249624.db2.gz ARRZHRGOFMBCPB-UHFFFAOYSA-N 1 0 282.170 4.529 50 30 CJEARO C=CC[NH2+]Cc1ccc(-c2ccc(Cl)cc2Cl)o1 ZINC000006855907 170249496 /nfs/dbraw/zinc/24/94/96/170249496.db2.gz JBEFPTHWWLZDJG-UHFFFAOYSA-N 1 0 282.170 4.529 50 30 CJEARO C=CCOc1ccc(C[NH2+]C(C)(C)CC(C)(C)C)cc1 ZINC000006857388 170250160 /nfs/dbraw/zinc/25/01/60/170250160.db2.gz ZMAPHIZRVONYBB-UHFFFAOYSA-N 1 0 275.436 4.556 50 30 CJEARO Cc1cc(C)cc(C(=[NH2+])Nc2ccc(Cl)c(Cl)c2)c1 ZINC000008301021 170329744 /nfs/dbraw/zinc/32/97/44/170329744.db2.gz WJKJRZCEHRIASN-UHFFFAOYSA-N 1 0 293.197 4.647 50 30 CJEARO C[C@H]([NH2+]Cc1cccc(C#N)c1)c1cccc2ccccc21 ZINC000011040872 567884083 /nfs/dbraw/zinc/88/40/83/567884083.db2.gz KPOICJHJPAMPME-HNNXBMFYSA-N 1 0 286.378 4.562 50 30 CJEARO C[C@@H]([NH2+]Cc1cccc(C#N)c1)c1cccc2ccccc21 ZINC000011040875 567884018 /nfs/dbraw/zinc/88/40/18/567884018.db2.gz KPOICJHJPAMPME-OAHLLOKOSA-N 1 0 286.378 4.562 50 30 CJEARO C/C(=[NH+]\c1ccc(/N=N/c2ccccc2)cc1)N(C)C ZINC000012362708 567862751 /nfs/dbraw/zinc/86/27/51/567862751.db2.gz VTYHYOJCQPQZRE-MLAGBHMLSA-N 1 0 266.348 4.714 50 30 CJEARO c1ccc(N/C(=[NH+]\c2ccccc2)c2ccccc2)cc1 ZINC000012375728 567863106 /nfs/dbraw/zinc/86/31/06/567863106.db2.gz PMYWPCUIMGLRHO-UHFFFAOYSA-N 1 0 272.351 4.877 50 30 CJEARO CC(=CC(C)=[NH+]c1ccccc1)Nc1ccccc1 ZINC000012559256 567863634 /nfs/dbraw/zinc/86/36/34/567863634.db2.gz PWYOZUDBDQUBBL-GCYSJDCNSA-N 1 0 250.345 4.795 50 30 CJEARO CC(C)[C@@H]([NH2+]Cc1ccccc1C#N)c1ccc(Cl)cc1 ZINC000012777430 566885986 /nfs/dbraw/zinc/88/59/86/566885986.db2.gz NNZVJJJSPOYONM-GOSISDBHSA-N 1 0 298.817 4.699 50 30 CJEARO CC(C)[C@H]([NH2+]Cc1ccccc1C#N)c1ccc(Cl)cc1 ZINC000012777436 566885166 /nfs/dbraw/zinc/88/51/66/566885166.db2.gz NNZVJJJSPOYONM-SFHVURJKSA-N 1 0 298.817 4.699 50 30 CJEARO Cc1ccc(N/C=[NH+]/c2ccc(C)cc2C)c(C)c1 ZINC000013118686 567864917 /nfs/dbraw/zinc/86/49/17/567864917.db2.gz BWNKORZLHTWKHL-UHFFFAOYSA-N 1 0 252.361 4.692 50 30 in-vitro CJEARO c1ccc(CC/[NH+]=C2\CCCc3c4ccccc4[nH]c32)cc1 ZINC000015952673 567871898 /nfs/dbraw/zinc/87/18/98/567871898.db2.gz OFKPNWSGKKQHTO-XUTLUUPISA-N 1 0 288.394 4.536 50 30 CJEARO CCCCCCCCn1c2c(c(=[NH2+])c3ccccc31)CCC2 ZINC000017545153 567876134 /nfs/dbraw/zinc/87/61/34/567876134.db2.gz ARMSHPQLBWTDEC-UHFFFAOYSA-N 1 0 296.458 4.970 50 30 CJEARO CCCCCCCn1c2c(c(=[NH2+])c3ccccc31)CCC2 ZINC000017545157 567876115 /nfs/dbraw/zinc/87/61/15/567876115.db2.gz HUZQBXSOUPNPEM-UHFFFAOYSA-N 1 0 282.431 4.580 50 30 CJEARO CCOc1ccc(N/C(C)=[NH+]\c2ccc(OCC)cc2)cc1 ZINC000017921108 567875862 /nfs/dbraw/zinc/87/58/62/567875862.db2.gz QXDAEKSDNVPFJG-UHFFFAOYSA-N 1 0 298.386 4.646 50 30 in-man CJEARO C=CC[n+]1cc(-c2ccc3ccccc3n2)cc2ccccc21 ZINC000018199868 170747336 /nfs/dbraw/zinc/74/73/36/170747336.db2.gz STVLVHMDPVFVHA-UHFFFAOYSA-N 1 0 297.381 4.529 50 30 CJEARO C=C(C)Cn1c2ccccc2nc1[C@@H](C)[NH+]1CCCCCC1 ZINC000021175856 171299041 /nfs/dbraw/zinc/29/90/41/171299041.db2.gz OPKNGYJEOISNHG-MRXNPFEDSA-N 1 0 297.446 4.549 50 30 CJEARO C=C(C)Cn1c2ccccc2nc1[C@H](C)[NH+]1CCCCCC1 ZINC000021175861 171299005 /nfs/dbraw/zinc/29/90/05/171299005.db2.gz OPKNGYJEOISNHG-INIZCTEOSA-N 1 0 297.446 4.549 50 30 CJEARO CC[NH+](C#CCC(c1ccccc1)c1ccccc1)CC ZINC000030836144 566933629 /nfs/dbraw/zinc/93/36/29/566933629.db2.gz SRAKQGBFDKJAQG-UHFFFAOYSA-N 1 0 277.411 4.511 50 30 CJEARO CC(C)N/C(=[NH+]/c1ccccc1C(C)C)c1ccccc1 ZINC000034852540 567852409 /nfs/dbraw/zinc/85/24/09/567852409.db2.gz UVMWLDVZEMRBRO-UHFFFAOYSA-N 1 0 280.415 4.886 50 30 CJEARO CCCCCCCCCCCCCC[N+](C)(C)CCO ZINC000036177047 566913939 /nfs/dbraw/zinc/91/39/39/566913939.db2.gz WYWPHTQMLPHMKP-UHFFFAOYSA-N 1 0 286.524 4.756 50 30 CJEARO Cc1ccc(NC(Nc2ccc(C)cc2)=[NH+]C(C)(C)C)cc1 ZINC000048554217 567091014 /nfs/dbraw/zinc/09/10/14/567091014.db2.gz CQNCHBSPKJIXQG-UHFFFAOYSA-N 1 0 295.430 4.982 50 30 CJEARO CCCCCCCC[NH2+]Cc1ccc(Cl)cc1 ZINC000059720106 567896962 /nfs/dbraw/zinc/89/69/62/567896962.db2.gz IYVMGTNTIHLWPQ-UHFFFAOYSA-N 1 0 253.817 4.790 50 30 CJEARO CCCC[P+](CCCC)(CCCC)CC1OCCO1 ZINC000071790972 260274123 /nfs/dbraw/zinc/27/41/23/260274123.db2.gz UZFMTNNVUZWLQV-UHFFFAOYSA-N 1 0 289.420 4.777 50 30 CJEARO FC(F)(F)/C=C/[S+](c1ccccc1)c1ccccc1 ZINC000095698487 185017971 /nfs/dbraw/zinc/01/79/71/185017971.db2.gz NLLMSLFZEDKGCW-VAWYXSNFSA-N 1 0 281.322 4.799 50 30 CJEARO CCCCCCCC[NH2+][C@@H](C)c1ccc(F)cc1 ZINC000095749523 260556831 /nfs/dbraw/zinc/55/68/31/260556831.db2.gz PMXGYKMJGCOIQQ-AWEZNQCLSA-N 1 0 251.389 4.837 50 30 CJEARO CCCCCCCC[NH2+][C@H](C)c1ccc(F)cc1 ZINC000095749524 567909488 /nfs/dbraw/zinc/90/94/88/567909488.db2.gz PMXGYKMJGCOIQQ-CQSZACIVSA-N 1 0 251.389 4.837 50 30 CJEARO C(=[NH+]/Cc1ccccc1)\c1ccc(-c2ccccc2)cc1 ZINC000095851260 185029979 /nfs/dbraw/zinc/02/99/79/185029979.db2.gz MBJGFVKTDXQEPJ-LTGZKZEYSA-N 1 0 271.363 4.973 50 30 CJEARO CCCCCCCCCCCCS/C(NC)=[NH+]\C ZINC000095902541 567909602 /nfs/dbraw/zinc/90/96/02/567909602.db2.gz ARIJQPZSNXUOMI-UHFFFAOYSA-N 1 0 272.502 4.846 50 30 CJEARO CCCCCCC#CC[N@@H+]1CCCC[C@H]1c1cccnc1 ZINC000097966187 528113302 /nfs/dbraw/zinc/11/33/02/528113302.db2.gz SNZLEGRSQZFEKW-IBGZPJMESA-N 1 0 284.447 4.582 50 30 CJEARO CCCCCCCCCC(=O)OCC[NH+](C(C)C)C(C)C ZINC000097972972 528122195 /nfs/dbraw/zinc/12/21/95/528122195.db2.gz UFVMRVRFBBXYAW-UHFFFAOYSA-N 1 0 299.499 4.789 50 30 CJEARO CCCCCCCCC[C@@H](C(=O)OCC)[NH+]1CCCCC1 ZINC000097973049 567905345 /nfs/dbraw/zinc/90/53/45/567905345.db2.gz VNYWQBIQLDQNRS-KRWDZBQOSA-N 1 0 297.483 4.545 50 30 CJEARO CCCCCCCCC[C@H](C(=O)OCC)[NH+]1CCCCC1 ZINC000097973050 567911408 /nfs/dbraw/zinc/91/14/08/567911408.db2.gz VNYWQBIQLDQNRS-QGZVFWFLSA-N 1 0 297.483 4.545 50 30 CJEARO CCCCCCCCCCCCSC1=[NH+]CCCN1 ZINC000097976743 528125238 /nfs/dbraw/zinc/12/52/38/528125238.db2.gz ROBAABQWNXSTDZ-UHFFFAOYSA-N 1 0 284.513 4.990 50 30 CJEARO CCCCCCCc1ccc([C@@H]2[NH2+]CCS2)cc1 ZINC000100007577 567911909 /nfs/dbraw/zinc/91/19/09/567911909.db2.gz YATIBVVJYZDFRO-MRXNPFEDSA-N 1 0 263.450 4.535 50 30 CJEARO CCCCCCCc1ccc([C@H]2[NH2+]CCS2)cc1 ZINC000100007579 567911914 /nfs/dbraw/zinc/91/19/14/567911914.db2.gz YATIBVVJYZDFRO-INIZCTEOSA-N 1 0 263.450 4.535 50 30 CJEARO Cc1ccc2[nH]c3c(c2c1)CCC/C3=[NH+]\Cc1ccccc1 ZINC000100011863 567911876 /nfs/dbraw/zinc/91/18/76/567911876.db2.gz WHGHCLLUXRGSAY-XUTLUUPISA-N 1 0 288.394 4.802 50 30 CJEARO CCCCCCC[NH2+]CCOc1ccc(Cl)cc1C ZINC000100027164 567911931 /nfs/dbraw/zinc/91/19/31/567911931.db2.gz KERNKSYKWBPGAR-UHFFFAOYSA-N 1 0 283.843 4.587 50 30 CJEARO CCCCCCC[NH2+]Cc1ccc(OCCC)cc1 ZINC000100027298 567911935 /nfs/dbraw/zinc/91/19/35/567911935.db2.gz DBCLRJMVEMAFTE-UHFFFAOYSA-N 1 0 263.425 4.535 50 30 CJEARO CCCCCCC[NH2+]CCOc1ccc(C(C)(C)C)cc1 ZINC000100027308 567911814 /nfs/dbraw/zinc/91/18/14/567911814.db2.gz YLDAGJAADMGYAO-UHFFFAOYSA-N 1 0 291.479 4.923 50 30 CJEARO CCCCCCC[NH2+]Cc1ccccc1OCCC ZINC000100027316 185702155 /nfs/dbraw/zinc/70/21/55/185702155.db2.gz BXHCZDMFPMLHGX-UHFFFAOYSA-N 1 0 263.425 4.535 50 30 CJEARO CCCCCCC[NH2+]Cc1ccc(OC(C)C)cc1 ZINC000100027327 520058331 /nfs/dbraw/zinc/05/83/31/520058331.db2.gz FQMITZFJCFHWCO-UHFFFAOYSA-N 1 0 263.425 4.534 50 30 CJEARO CCCCCCC[NH2+]Cc1cccc(OCCC)c1 ZINC000100027352 567911887 /nfs/dbraw/zinc/91/18/87/567911887.db2.gz KQPWTSAEQXCXBR-UHFFFAOYSA-N 1 0 263.425 4.535 50 30 CJEARO CCCCCCC[NH2+]Cc1ccccc1OC(C)C ZINC000100027366 567911893 /nfs/dbraw/zinc/91/18/93/567911893.db2.gz WQEYTODTQOPVBB-UHFFFAOYSA-N 1 0 263.425 4.534 50 30 CJEARO CCCCCCC[NH2+]Cc1cccc(OC(C)C)c1 ZINC000100027424 567911863 /nfs/dbraw/zinc/91/18/63/567911863.db2.gz MEYMEXBKQOVMBY-UHFFFAOYSA-N 1 0 263.425 4.534 50 30 CJEARO CCCCCCCC[NH2+]Cc1ccccc1Cl ZINC000100041717 570257593 /nfs/dbraw/zinc/25/75/93/570257593.db2.gz OFMHIGHMZAHGTE-UHFFFAOYSA-N 1 0 253.817 4.790 50 30 CJEARO CCCCCCCC[NH2+]Cc1cccc(OC)c1OCC ZINC000100048704 570257576 /nfs/dbraw/zinc/25/75/76/570257576.db2.gz HXYHSWWFCFSBDR-UHFFFAOYSA-N 1 0 293.451 4.544 50 30 CJEARO CCCCCCCC[NH2+]Cc1ccc(OCC)c(OC)c1 ZINC000100048757 570257560 /nfs/dbraw/zinc/25/75/60/570257560.db2.gz XWYZLXJGDWZWMC-UHFFFAOYSA-N 1 0 293.451 4.544 50 30 CJEARO CCCCCCCC[NH2+]Cc1cccc(OCCC)c1 ZINC000100048907 520037394 /nfs/dbraw/zinc/03/73/94/520037394.db2.gz JWKLXJFILFQKAH-UHFFFAOYSA-N 1 0 277.452 4.926 50 30 CJEARO CCCCCCCC[NH2+]Cc1cccc(OCC)c1 ZINC000100048908 185703589 /nfs/dbraw/zinc/70/35/89/185703589.db2.gz PFQIKWYAMUSIEV-UHFFFAOYSA-N 1 0 263.425 4.535 50 30 CJEARO CCCCCCCC[NH2+]Cc1ccccc1OCCC ZINC000100048936 570257518 /nfs/dbraw/zinc/25/75/18/570257518.db2.gz SJDZIGSLLGDDFV-UHFFFAOYSA-N 1 0 277.452 4.926 50 30 CJEARO CCCCCCCC[NH2+]Cc1ccccc1OCC ZINC000100048937 570257529 /nfs/dbraw/zinc/25/75/29/570257529.db2.gz BOLMEIATJOTOJU-UHFFFAOYSA-N 1 0 263.425 4.535 50 30 CJEARO CCCCCCCC[NH2+]Cc1ccccc1OC(C)C ZINC000100048964 520037768 /nfs/dbraw/zinc/03/77/68/520037768.db2.gz GLMKCTUMSVDMDZ-UHFFFAOYSA-N 1 0 277.452 4.924 50 30 CJEARO CCCCCCCC[NH2+]Cc1ccc(OCC)cc1 ZINC000100048969 570257537 /nfs/dbraw/zinc/25/75/37/570257537.db2.gz JXWIBGTYPDSUFX-UHFFFAOYSA-N 1 0 263.425 4.535 50 30 CJEARO CCCCCCCC[NH2+]Cc1ccc(OCCC)cc1 ZINC000100048972 570257562 /nfs/dbraw/zinc/25/75/62/570257562.db2.gz GNERKINVTCXAJM-UHFFFAOYSA-N 1 0 277.452 4.926 50 30 CJEARO CCCCCCCC[NH2+]Cc1ccc(OC(C)C)cc1 ZINC000100048988 520038068 /nfs/dbraw/zinc/03/80/68/520038068.db2.gz ZKEJNPAHNMETBR-UHFFFAOYSA-N 1 0 277.452 4.924 50 30 CJEARO CCCCCCCC[NH2+]Cc1cccc(OC(C)C)c1 ZINC000100049015 570257539 /nfs/dbraw/zinc/25/75/39/570257539.db2.gz WAZJWIUBFCUUQU-UHFFFAOYSA-N 1 0 277.452 4.924 50 30 CJEARO CCCCCCC[NH2+]Cc1c(OC)ccc2ccccc21 ZINC000100126110 185706712 /nfs/dbraw/zinc/70/67/12/185706712.db2.gz CGXMVFMCVUHOME-UHFFFAOYSA-N 1 0 285.431 4.908 50 30 CJEARO CCCCCCC[NH2+]Cc1ccc(OCCC)c(OC)c1 ZINC000100126145 567912266 /nfs/dbraw/zinc/91/22/66/567912266.db2.gz CAQBMQDFDKXXFH-UHFFFAOYSA-N 1 0 293.451 4.544 50 30 CJEARO CCCCCCC[NH2+]Cc1ccc(OC(C)C)c(OC)c1 ZINC000100126164 520058208 /nfs/dbraw/zinc/05/82/08/520058208.db2.gz LYDYGLLCNGWALX-UHFFFAOYSA-N 1 0 293.451 4.542 50 30 CJEARO CCCCCCCCCCCCSCCC[NH3+] ZINC000100128753 567912260 /nfs/dbraw/zinc/91/22/60/567912260.db2.gz AJJBNKUPXKYSKX-UHFFFAOYSA-N 1 0 259.503 4.989 50 30 CJEARO CCCCCCCCCCCCSC(=[NH2+])NC ZINC000100167400 185707182 /nfs/dbraw/zinc/70/71/82/185707182.db2.gz KFNGFZJIAMRUJG-UHFFFAOYSA-N 1 0 258.475 4.585 50 30 CJEARO CCCCCCC[NH2+]Cc1cn(CC)c2ccccc12 ZINC000100669764 185722542 /nfs/dbraw/zinc/72/25/42/185722542.db2.gz SKFXCICQLMKFIX-UHFFFAOYSA-N 1 0 272.436 4.721 50 30 CJEARO CCCCCCCC[NH2+]Cc1cn(C)c2ccccc12 ZINC000100677942 567913715 /nfs/dbraw/zinc/91/37/15/567913715.db2.gz MGDBZKHTKSECOS-UHFFFAOYSA-N 1 0 272.436 4.628 50 30 CJEARO CCCCCCCCC[C@]1(c2ccccc2)[NH2+]CCO1 ZINC000101174569 567914666 /nfs/dbraw/zinc/91/46/66/567914666.db2.gz RMGVDZZUKCBSTM-SFHVURJKSA-N 1 0 275.436 4.600 50 30 CJEARO CCCCCCCCC[C@@]1(c2ccccc2)[NH2+]CCO1 ZINC000101174572 567914678 /nfs/dbraw/zinc/91/46/78/567914678.db2.gz RMGVDZZUKCBSTM-GOSISDBHSA-N 1 0 275.436 4.600 50 30 CJEARO c1ccc(CC/[NH+]=C2/CCCc3c4ccccc4[nH]c32)cc1 ZINC000101376511 567941097 /nfs/dbraw/zinc/94/10/97/567941097.db2.gz OFKPNWSGKKQHTO-VZCXRCSSSA-N 1 0 288.394 4.536 50 30 CJEARO CCCCCCC[NH2+]Cc1ccc(OCC)c(Cl)c1 ZINC000102554248 567915245 /nfs/dbraw/zinc/91/52/45/567915245.db2.gz YAKDFHWXTOBKGP-UHFFFAOYSA-N 1 0 283.843 4.799 50 30 CJEARO CCCCCCCC[NH2+]Cc1cc(Cl)ccc1OC ZINC000102560540 567937739 /nfs/dbraw/zinc/93/77/39/567937739.db2.gz OJFVKZCCGRAHML-UHFFFAOYSA-N 1 0 283.843 4.799 50 30 CJEARO CCCCCCCC[NH2+]Cc1ccc(SC)cc1 ZINC000102561672 567915365 /nfs/dbraw/zinc/91/53/65/567915365.db2.gz PKNJPDLGAXHHNH-UHFFFAOYSA-N 1 0 265.466 4.859 50 30 CJEARO CCCCCCCC[NH2+]Cc1cccc(Cl)c1 ZINC000102561687 567915215 /nfs/dbraw/zinc/91/52/15/567915215.db2.gz SMMPHEDIQLSJAV-UHFFFAOYSA-N 1 0 253.817 4.790 50 30 CJEARO CCCCCCCC[NH2+]Cc1ccc(OC)c(OCC)c1 ZINC000102561773 567937747 /nfs/dbraw/zinc/93/77/47/567937747.db2.gz MRCGGRNJNFZOAJ-UHFFFAOYSA-N 1 0 293.451 4.544 50 30 CJEARO C=CCOc1ccc(C[NH2+]CCCCCCCC)cc1 ZINC000102561825 567937742 /nfs/dbraw/zinc/93/77/42/567937742.db2.gz GUFJPRVKYLTZRR-UHFFFAOYSA-N 1 0 275.436 4.702 50 30 CJEARO CCCCCCCC[NH2+]Cc1cccc(Br)c1 ZINC000102562005 520037176 /nfs/dbraw/zinc/03/71/76/520037176.db2.gz IBVVTYSOOYKNCY-UHFFFAOYSA-N 1 0 298.268 4.899 50 30 CJEARO CCCCCCCC[NH2+]Cc1c(F)cccc1Cl ZINC000102562041 567915299 /nfs/dbraw/zinc/91/52/99/567915299.db2.gz XPUHDODJAURUDM-UHFFFAOYSA-N 1 0 271.807 4.929 50 30 CJEARO CCCCCCCC[NH2+]Cc1ccc(Br)cc1 ZINC000102562126 567915225 /nfs/dbraw/zinc/91/52/25/567915225.db2.gz RGDDZECAOSVUHG-UHFFFAOYSA-N 1 0 298.268 4.899 50 30 CJEARO CCCCCCC[NH2+]Cc1ccccc1C(F)(F)F ZINC000102565744 185781486 /nfs/dbraw/zinc/78/14/86/185781486.db2.gz FRFSLFMGZXKEOD-UHFFFAOYSA-N 1 0 273.342 4.765 50 30 CJEARO CCCCCCC[NH2+]Cc1ccc(OCC)c(OCC)c1 ZINC000102566583 185781227 /nfs/dbraw/zinc/78/12/27/185781227.db2.gz DKYZGMCUTZENPX-UHFFFAOYSA-N 1 0 293.451 4.544 50 30 CJEARO CCCCCCC[NH2+]Cc1cc(Cl)ccc1OCC ZINC000102566608 567915340 /nfs/dbraw/zinc/91/53/40/567915340.db2.gz AKZQBYKHLJEINY-UHFFFAOYSA-N 1 0 283.843 4.799 50 30 CJEARO CCCCCCC[NH2+]Cc1cccc(Br)c1 ZINC000102568265 520058298 /nfs/dbraw/zinc/05/82/98/520058298.db2.gz XAEYWGUYTBQONK-UHFFFAOYSA-N 1 0 284.241 4.509 50 30 CJEARO CCCCCCC[NH2+]Cc1c(F)cccc1Cl ZINC000102568303 567915370 /nfs/dbraw/zinc/91/53/70/567915370.db2.gz VKCQDLWLKOCQNP-UHFFFAOYSA-N 1 0 257.780 4.539 50 30 CJEARO CCCCCCC[NH2+]Cc1cccc2ccccc21 ZINC000102568372 185781369 /nfs/dbraw/zinc/78/13/69/185781369.db2.gz LIDBLDOSLXMEBK-UHFFFAOYSA-N 1 0 255.405 4.900 50 30 CJEARO CCCCCCC[NH2+]Cc1ccc(Br)cc1 ZINC000102568380 567915310 /nfs/dbraw/zinc/91/53/10/567915310.db2.gz OLJVWGFERFICBE-UHFFFAOYSA-N 1 0 284.241 4.509 50 30 CJEARO CCCCCCCC[NH2+]Cc1ccc(OC)c(Cl)c1 ZINC000104465565 567938261 /nfs/dbraw/zinc/93/82/61/567938261.db2.gz FROBNPOMJBTEIU-UHFFFAOYSA-N 1 0 283.843 4.799 50 30 CJEARO CCCCCCC[NH2+]Cc1ccc(N(CC)CC)cc1 ZINC000105253942 567916935 /nfs/dbraw/zinc/91/69/35/567916935.db2.gz AXAPZULUZFVZOZ-UHFFFAOYSA-N 1 0 276.468 4.593 50 30 CJEARO CCCCCCCC[NH2+]Cc1ccc(N(CC)CC)cc1 ZINC000105342760 567938513 /nfs/dbraw/zinc/93/85/13/567938513.db2.gz LMZPXLYYKCLVGS-UHFFFAOYSA-N 1 0 290.495 4.983 50 30 CJEARO CCCCCCC[NH2+]Cc1cc(Br)cs1 ZINC000105807331 567938577 /nfs/dbraw/zinc/93/85/77/567938577.db2.gz DPZFNMZWGCUCCK-UHFFFAOYSA-N 1 0 290.270 4.571 50 30 CJEARO C/[S+]=c1\ssc2c1-c1cccc(C)c1NC2(C)C ZINC000198690522 566971135 /nfs/dbraw/zinc/97/11/35/566971135.db2.gz ALGUKPWQWRUTBI-UHFFFAOYSA-N 1 0 294.490 4.690 50 30 CJEARO CC(=[NH+]c1ccc2[nH]c(C)c(-c3ccccc3)c2c1)N(C)C ZINC000252627647 567069904 /nfs/dbraw/zinc/06/99/04/567069904.db2.gz RYPVNYSVCHSFHO-UHFFFAOYSA-N 1 0 291.398 4.755 50 30 CJEARO C=C(C)[C@H]1CC=C(C[N@@H+]2CCCC[C@H]2c2cccnc2)CC1 ZINC000584904353 567860120 /nfs/dbraw/zinc/86/01/20/567860120.db2.gz ZUJWWPBMPOZWGP-ICSRJNTNSA-N 1 0 296.458 4.911 50 30 CJEARO C=C(C)[C@@H]1CC=C(C[N@@H+]2CCCC[C@H]2c2cccnc2)CC1 ZINC000584904354 567859906 /nfs/dbraw/zinc/85/99/06/567859906.db2.gz ZUJWWPBMPOZWGP-QUCCMNQESA-N 1 0 296.458 4.911 50 30 CJEARO CCCCCCCCCCSC1=[NH+]CCCN1C ZINC000950757542 614900424 /nfs/dbraw/zinc/90/04/24/614900424.db2.gz RQFNPACMZJLVKN-UHFFFAOYSA-N 1 0 270.486 4.552 50 30 CJEARO