smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1[nH+]c2ccccc2n1CC[NH+]1CCC(c2nc3ccccc3s2)CC1 ZINC000040151481 205057763 /nfs/dbraw/zinc/05/77/63/205057763.db2.gz QWWFOTAXDUTFGR-UHFFFAOYSA-N 2 2 376.529 4.834 50 0 GJAALP O=C(C[NH+]1CCC(C[NH+]2CCCCCC2)CC1)Nc1cccc(Cl)c1Cl ZINC000032927285 206096132 /nfs/dbraw/zinc/09/61/32/206096132.db2.gz UJXFBOAHVKGJCX-UHFFFAOYSA-N 2 2 398.378 4.520 50 0 GJAALP Fc1ccc(CC[C@@H]2CCC[N@@H+](C3CC[NH+](Cc4ccccn4)CC3)C2)cc1 ZINC000071614306 211050733 /nfs/dbraw/zinc/05/07/33/211050733.db2.gz PFZLRLXPHSFXHE-NRFANRHFSA-N 2 2 381.539 4.530 50 0 GJAALP Fc1ccc(CC[C@@H]2CCC[N@H+](C3CC[NH+](Cc4ccccn4)CC3)C2)cc1 ZINC000071614306 211050737 /nfs/dbraw/zinc/05/07/37/211050737.db2.gz PFZLRLXPHSFXHE-NRFANRHFSA-N 2 2 381.539 4.530 50 0 GJAALP COc1ccc(C[NH+]2CCC([NH+]3CCCCC3)CC2)cc1OCc1ccccc1 ZINC000004985846 204099692 /nfs/dbraw/zinc/09/96/92/204099692.db2.gz LZYURRHNEWGDHF-UHFFFAOYSA-N 2 2 394.559 4.725 50 0 GJAALP C[N@@H+](Cc1ccco1)C[C@@H]1CCC[NH+](CCc2cccc(C(F)(F)F)c2)C1 ZINC000012715327 221221725 /nfs/dbraw/zinc/22/17/25/221221725.db2.gz YROHGKAOEWGSDX-SFHVURJKSA-N 2 2 380.454 4.685 50 0 GJAALP C[N@H+](Cc1ccco1)C[C@@H]1CCC[NH+](CCc2cccc(C(F)(F)F)c2)C1 ZINC000012715327 221221728 /nfs/dbraw/zinc/22/17/28/221221728.db2.gz YROHGKAOEWGSDX-SFHVURJKSA-N 2 2 380.454 4.685 50 0 GJAALP C[NH+](Cc1ccco1)C[C@@H]1CCC[N@H+](CCc2cccc(C(F)(F)F)c2)C1 ZINC000012715327 221221731 /nfs/dbraw/zinc/22/17/31/221221731.db2.gz YROHGKAOEWGSDX-SFHVURJKSA-N 2 2 380.454 4.685 50 0 GJAALP C[NH+](Cc1ccco1)C[C@@H]1CCC[N@@H+](CCc2cccc(C(F)(F)F)c2)C1 ZINC000012715327 221221733 /nfs/dbraw/zinc/22/17/33/221221733.db2.gz YROHGKAOEWGSDX-SFHVURJKSA-N 2 2 380.454 4.685 50 0 GJAALP Cc1cc(N2CCC[C@H](c3[nH+]ccn3Cc3ccncc3)C2)[nH+]c2ccccc12 ZINC000095528738 136181751 /nfs/dbraw/zinc/18/17/51/136181751.db2.gz GPSOPSXXUWTJPF-FQEVSTJZSA-N 2 2 383.499 4.567 50 0 GJAALP Cc1[nH+]c2c(n1[C@H]1CC[N@H+](Cc3coc(-c4cccc(Cl)c4)n3)C1)CCCC2 ZINC000225666320 570600319 /nfs/dbraw/zinc/60/03/19/570600319.db2.gz MWLGMRGWUHHQFE-IBGZPJMESA-N 2 2 396.922 4.826 50 0 GJAALP Cc1[nH+]c2c(n1[C@H]1CC[N@@H+](Cc3coc(-c4cccc(Cl)c4)n3)C1)CCCC2 ZINC000225666320 570600325 /nfs/dbraw/zinc/60/03/25/570600325.db2.gz MWLGMRGWUHHQFE-IBGZPJMESA-N 2 2 396.922 4.826 50 0 GJAALP FC(F)Oc1cccc(C[NH+]2CCC(c3[nH+]ccn3CC3CCC3)CC2)c1 ZINC000091434582 571007399 /nfs/dbraw/zinc/00/73/99/571007399.db2.gz ONGIOJJJTBMPDH-UHFFFAOYSA-N 2 2 375.463 4.664 50 0 GJAALP Clc1ccc2cc(C[NH2+]CCCn3cc[nH+]c3)c(-c3ccsc3)nc2c1 ZINC000299755945 212031356 /nfs/dbraw/zinc/03/13/56/212031356.db2.gz GMFSIBISWIEYIP-UHFFFAOYSA-N 2 2 382.920 4.993 50 0 GJAALP COc1ccc(-c2nc(C[N@@H+]3CCCC[C@@H]3CCn3cc[nH+]c3)c(C)o2)cc1C ZINC000020450577 570256777 /nfs/dbraw/zinc/25/67/77/570256777.db2.gz OPLANKBAPQZZIE-HXUWFJFHSA-N 2 2 394.519 4.608 50 0 GJAALP COc1ccc(-c2nc(C[N@H+]3CCCC[C@@H]3CCn3cc[nH+]c3)c(C)o2)cc1C ZINC000020450577 570256781 /nfs/dbraw/zinc/25/67/81/570256781.db2.gz OPLANKBAPQZZIE-HXUWFJFHSA-N 2 2 394.519 4.608 50 0 GJAALP CCOC(=O)c1c[nH+]c2c(CC)cccc2c1NC1CC(C)(C)[NH2+]C(C)(C)C1 ZINC000000955155 570737531 /nfs/dbraw/zinc/73/75/31/570737531.db2.gz IJUDGADOBGJEOA-UHFFFAOYSA-N 2 2 383.536 4.695 50 0 GJAALP O=C(c1ccc(Cl)cc1)[C@H]1CCC[N@@H+](C2CC[NH+](Cc3ccccc3)CC2)C1 ZINC000012202128 204382457 /nfs/dbraw/zinc/38/24/57/204382457.db2.gz WTIGUGZCSIGKFA-NRFANRHFSA-N 2 2 396.962 4.899 50 0 GJAALP O=C(c1ccc(Cl)cc1)[C@H]1CCC[N@H+](C2CC[NH+](Cc3ccccc3)CC2)C1 ZINC000012202128 204382459 /nfs/dbraw/zinc/38/24/59/204382459.db2.gz WTIGUGZCSIGKFA-NRFANRHFSA-N 2 2 396.962 4.899 50 0 GJAALP Cc1cc(N2CCC(c3[nH+]ccn3Cc3ccccn3)CC2)[nH+]c2ccccc12 ZINC000095498571 136179727 /nfs/dbraw/zinc/17/97/27/136179727.db2.gz YNXNOFVOMMTPKY-UHFFFAOYSA-N 2 2 383.499 4.567 50 0 GJAALP CC(=O)c1cc(C[N@H+](C)C[C@H]2CCC[NH+](CCc3ccccc3C)C2)cs1 ZINC000011662947 570577415 /nfs/dbraw/zinc/57/74/15/570577415.db2.gz CTBKWTZHEZAXQU-HXUWFJFHSA-N 2 2 384.589 4.646 50 0 GJAALP CC(=O)c1cc(C[N@@H+](C)C[C@H]2CCC[NH+](CCc3ccccc3C)C2)cs1 ZINC000011662947 570577416 /nfs/dbraw/zinc/57/74/16/570577416.db2.gz CTBKWTZHEZAXQU-HXUWFJFHSA-N 2 2 384.589 4.646 50 0 GJAALP CC(=O)c1cc(C[NH+](C)C[C@H]2CCC[N@H+](CCc3ccccc3C)C2)cs1 ZINC000011662947 570577419 /nfs/dbraw/zinc/57/74/19/570577419.db2.gz CTBKWTZHEZAXQU-HXUWFJFHSA-N 2 2 384.589 4.646 50 0 GJAALP CC(=O)c1cc(C[NH+](C)C[C@H]2CCC[N@@H+](CCc3ccccc3C)C2)cs1 ZINC000011662947 570577421 /nfs/dbraw/zinc/57/74/21/570577421.db2.gz CTBKWTZHEZAXQU-HXUWFJFHSA-N 2 2 384.589 4.646 50 0 GJAALP CC[NH+]1CCC([N@@H+]2CCC[C@H](C(=O)c3ccc(Oc4ccccc4)cc3)C2)CC1 ZINC000012594971 570688575 /nfs/dbraw/zinc/68/85/75/570688575.db2.gz IECXDKITLCGBEI-NRFANRHFSA-N 2 2 392.543 4.858 50 0 GJAALP CC[NH+]1CCC([N@H+]2CCC[C@H](C(=O)c3ccc(Oc4ccccc4)cc3)C2)CC1 ZINC000012594971 570688579 /nfs/dbraw/zinc/68/85/79/570688579.db2.gz IECXDKITLCGBEI-NRFANRHFSA-N 2 2 392.543 4.858 50 0 GJAALP CCc1[nH]c(C[NH+]2CCC(CCC(=O)Nc3ccccc3Cl)CC2)c(C)[nH+]1 ZINC000015078274 570879041 /nfs/dbraw/zinc/87/90/41/570879041.db2.gz UJHJSHHWBXHPPQ-UHFFFAOYSA-N 2 2 388.943 4.565 50 0 GJAALP c1ccc(CC[N@H+](Cc2ccccc2)C2CC[NH+](Cc3ccncc3)CC2)cc1 ZINC000004712155 204068033 /nfs/dbraw/zinc/06/80/33/204068033.db2.gz WVVHMMRVTJUBCJ-UHFFFAOYSA-N 2 2 385.555 4.791 50 0 GJAALP c1ccc(CC[N@@H+](Cc2ccccc2)C2CC[NH+](Cc3ccncc3)CC2)cc1 ZINC000004712155 204068038 /nfs/dbraw/zinc/06/80/38/204068038.db2.gz WVVHMMRVTJUBCJ-UHFFFAOYSA-N 2 2 385.555 4.791 50 0 GJAALP C[NH+](C)CCNc1[nH+]cnc2c1c(-c1ccccc1)cn2-c1ccc(Cl)cc1 ZINC000006871431 204217161 /nfs/dbraw/zinc/21/71/61/204217161.db2.gz QTPZQCVEIJJWKA-UHFFFAOYSA-N 2 2 391.906 4.714 50 0 GJAALP CCCOc1c(Cl)cc(C[NH2+][C@@H](Cn2cc[nH+]c2)C(C)(C)C)cc1OC ZINC000048302021 570234321 /nfs/dbraw/zinc/23/43/21/570234321.db2.gz XDMJCQUSFAXGAS-SFHVURJKSA-N 2 2 379.932 4.538 50 0 GJAALP CC(C)n1cc(C[N@H+](C)C[C@@H]2CCC[NH+](CCc3ccc(Cl)cc3)C2)cn1 ZINC000011702585 570580090 /nfs/dbraw/zinc/58/00/90/570580090.db2.gz SCOTUYMYTMKCTA-FQEVSTJZSA-N 2 2 388.987 4.504 50 0 GJAALP CC(C)n1cc(C[N@@H+](C)C[C@@H]2CCC[NH+](CCc3ccc(Cl)cc3)C2)cn1 ZINC000011702585 570580091 /nfs/dbraw/zinc/58/00/91/570580091.db2.gz SCOTUYMYTMKCTA-FQEVSTJZSA-N 2 2 388.987 4.504 50 0 GJAALP CC(C)n1cc(C[NH+](C)C[C@@H]2CCC[N@H+](CCc3ccc(Cl)cc3)C2)cn1 ZINC000011702585 570580094 /nfs/dbraw/zinc/58/00/94/570580094.db2.gz SCOTUYMYTMKCTA-FQEVSTJZSA-N 2 2 388.987 4.504 50 0 GJAALP CC(C)n1cc(C[NH+](C)C[C@@H]2CCC[N@@H+](CCc3ccc(Cl)cc3)C2)cn1 ZINC000011702585 570580096 /nfs/dbraw/zinc/58/00/96/570580096.db2.gz SCOTUYMYTMKCTA-FQEVSTJZSA-N 2 2 388.987 4.504 50 0 GJAALP Cc1[nH]cc(-c2c(-c3ccccc3)ncn2C[C@@H](c2ccco2)[NH+]2CCCC2)[nH+]1 ZINC000065375960 570762537 /nfs/dbraw/zinc/76/25/37/570762537.db2.gz AUWQNOXANKRNHS-FQEVSTJZSA-N 2 2 387.487 4.679 50 0 GJAALP Fc1ccc(C[N@@H+]2CCC[C@@]3(CC[NH+](CCCC(F)(F)F)C3)C2)cc1F ZINC000015078278 211126934 /nfs/dbraw/zinc/12/69/34/211126934.db2.gz HUWLHXSDVNBFHB-SFHVURJKSA-N 2 2 376.413 4.595 50 0 GJAALP Fc1ccc(C[N@H+]2CCC[C@@]3(CC[NH+](CCCC(F)(F)F)C3)C2)cc1F ZINC000015078278 211126939 /nfs/dbraw/zinc/12/69/39/211126939.db2.gz HUWLHXSDVNBFHB-SFHVURJKSA-N 2 2 376.413 4.595 50 0 GJAALP Fc1ccc(C[NH+]2CCC[C@@]3(CC[N@H+](CCCC(F)(F)F)C3)C2)cc1F ZINC000015078278 211126943 /nfs/dbraw/zinc/12/69/43/211126943.db2.gz HUWLHXSDVNBFHB-SFHVURJKSA-N 2 2 376.413 4.595 50 0 GJAALP Fc1ccc(C[NH+]2CCC[C@@]3(CC[N@@H+](CCCC(F)(F)F)C3)C2)cc1F ZINC000015078278 211126947 /nfs/dbraw/zinc/12/69/47/211126947.db2.gz HUWLHXSDVNBFHB-SFHVURJKSA-N 2 2 376.413 4.595 50 0 GJAALP Cc1oc(-c2ccccc2Cl)nc1C[N@@H+]1CCCC[C@@H]1CCn1cc[nH+]c1 ZINC000020993061 570286394 /nfs/dbraw/zinc/28/63/94/570286394.db2.gz UOXVWZASDOIPRU-QGZVFWFLSA-N 2 2 384.911 4.945 50 0 GJAALP Cc1oc(-c2ccccc2Cl)nc1C[N@H+]1CCCC[C@@H]1CCn1cc[nH+]c1 ZINC000020993061 570286396 /nfs/dbraw/zinc/28/63/96/570286396.db2.gz UOXVWZASDOIPRU-QGZVFWFLSA-N 2 2 384.911 4.945 50 0 GJAALP COc1ccc(-c2cn3c4ccccc4[nH+]c3n2CC[NH2+]C2CCCCC2)cc1 ZINC000001208824 209314418 /nfs/dbraw/zinc/31/44/18/209314418.db2.gz FQLJITULLLNSSN-UHFFFAOYSA-N 2 2 388.515 4.887 50 0 GJAALP CCc1ncc(C[N@@H+]2CC[C@]3(C2)CCC[NH+](Cc2ccc(C(C)C)cc2)C3)cn1 ZINC000014953218 205180145 /nfs/dbraw/zinc/18/01/45/205180145.db2.gz CIARKAXWHQBTHJ-RUZDIDTESA-N 2 2 392.591 4.651 50 0 GJAALP CCc1ncc(C[N@H+]2CC[C@]3(C2)CCC[NH+](Cc2ccc(C(C)C)cc2)C3)cn1 ZINC000014953218 205180148 /nfs/dbraw/zinc/18/01/48/205180148.db2.gz CIARKAXWHQBTHJ-RUZDIDTESA-N 2 2 392.591 4.651 50 0 GJAALP CCc1ncc(C[NH+]2CC[C@]3(C2)CCC[N@H+](Cc2ccc(C(C)C)cc2)C3)cn1 ZINC000014953218 205180151 /nfs/dbraw/zinc/18/01/51/205180151.db2.gz CIARKAXWHQBTHJ-RUZDIDTESA-N 2 2 392.591 4.651 50 0 GJAALP CCc1ncc(C[NH+]2CC[C@]3(C2)CCC[N@@H+](Cc2ccc(C(C)C)cc2)C3)cn1 ZINC000014953218 205180154 /nfs/dbraw/zinc/18/01/54/205180154.db2.gz CIARKAXWHQBTHJ-RUZDIDTESA-N 2 2 392.591 4.651 50 0 GJAALP COc1cc2[nH+]c(C3CCC3)nc(NCCC[N@@H+]3CCCC[C@H]3C)c2cc1OC ZINC000085425762 570228431 /nfs/dbraw/zinc/22/84/31/570228431.db2.gz UAEFUIHBOKTOEZ-MRXNPFEDSA-N 2 2 398.551 4.591 50 0 GJAALP COc1cc2[nH+]c(C3CCC3)nc(NCCC[N@H+]3CCCC[C@H]3C)c2cc1OC ZINC000085425762 570228434 /nfs/dbraw/zinc/22/84/34/570228434.db2.gz UAEFUIHBOKTOEZ-MRXNPFEDSA-N 2 2 398.551 4.591 50 0 GJAALP Cc1c([C@@H](C)[NH2+]C2CC[NH+](CCc3ccccc3)CC2)cnn1-c1ccccc1 ZINC000023339200 570355325 /nfs/dbraw/zinc/35/53/25/570355325.db2.gz UVGVVSUHKUUZQE-HXUWFJFHSA-N 2 2 388.559 4.538 50 0 GJAALP Clc1ccccc1-c1ccc(C[NH2+]Cc2ccccc2C[NH+]2CCOCC2)o1 ZINC000023865491 570374093 /nfs/dbraw/zinc/37/40/93/570374093.db2.gz TXRWLYLQVRWBBZ-UHFFFAOYSA-N 2 2 396.918 4.722 50 0 GJAALP CC[NH+]1CCC([N@@H+]2CC[C@]3(C2)CCC[NH+](Cc2ccc(C(C)C)cc2)C3)CC1 ZINC000015069780 570876997 /nfs/dbraw/zinc/87/69/97/570876997.db2.gz ARUBPFUTFQHAML-RUZDIDTESA-N 3 2 383.624 4.582 50 0 GJAALP CC[NH+]1CCC([N@H+]2CC[C@]3(C2)CCC[NH+](Cc2ccc(C(C)C)cc2)C3)CC1 ZINC000015069780 570877002 /nfs/dbraw/zinc/87/70/02/570877002.db2.gz ARUBPFUTFQHAML-RUZDIDTESA-N 3 2 383.624 4.582 50 0 GJAALP CC[NH+]1CCC([NH+]2CC[C@]3(C2)CCC[N@H+](Cc2ccc(C(C)C)cc2)C3)CC1 ZINC000015069780 570877005 /nfs/dbraw/zinc/87/70/05/570877005.db2.gz ARUBPFUTFQHAML-RUZDIDTESA-N 3 2 383.624 4.582 50 0 GJAALP CC[NH+]1CCC([NH+]2CC[C@]3(C2)CCC[N@@H+](Cc2ccc(C(C)C)cc2)C3)CC1 ZINC000015069780 570877009 /nfs/dbraw/zinc/87/70/09/570877009.db2.gz ARUBPFUTFQHAML-RUZDIDTESA-N 3 2 383.624 4.582 50 0 GJAALP CC[N@@H+]1CC[C@@H]([NH+](C)Cc2cc3ccc(SC)cc3nc2Cl)[C@@H](C)C1 ZINC000229848062 206107469 /nfs/dbraw/zinc/10/74/69/206107469.db2.gz PGEKTUCFYIHRFP-IFXJQAMLSA-N 2 2 377.985 4.772 50 0 GJAALP CC[N@H+]1CC[C@@H]([NH+](C)Cc2cc3ccc(SC)cc3nc2Cl)[C@@H](C)C1 ZINC000229848062 206107476 /nfs/dbraw/zinc/10/74/76/206107476.db2.gz PGEKTUCFYIHRFP-IFXJQAMLSA-N 2 2 377.985 4.772 50 0 GJAALP CC[NH+]1CC[C@@H]([N@H+](C)Cc2cc3ccc(SC)cc3nc2Cl)[C@@H](C)C1 ZINC000229848062 206107480 /nfs/dbraw/zinc/10/74/80/206107480.db2.gz PGEKTUCFYIHRFP-IFXJQAMLSA-N 2 2 377.985 4.772 50 0 GJAALP CC[NH+]1CC[C@@H]([N@@H+](C)Cc2cc3ccc(SC)cc3nc2Cl)[C@@H](C)C1 ZINC000229848062 206107484 /nfs/dbraw/zinc/10/74/84/206107484.db2.gz PGEKTUCFYIHRFP-IFXJQAMLSA-N 2 2 377.985 4.772 50 0 GJAALP Cc1c2ccccc2oc1C[NH2+]C1CCN(c2cc(C)[nH+]c(C(C)C)n2)CC1 ZINC000095501186 136179848 /nfs/dbraw/zinc/17/98/48/136179848.db2.gz NWJVYADBCPYHDF-UHFFFAOYSA-N 2 2 378.520 4.722 50 0 GJAALP COc1ccc(-c2nc(C[N@@H+]3CCCC[C@H]3CCn3cc[nH+]c3)c(C)o2)cc1C ZINC000020450579 570256966 /nfs/dbraw/zinc/25/69/66/570256966.db2.gz OPLANKBAPQZZIE-FQEVSTJZSA-N 2 2 394.519 4.608 50 0 GJAALP COc1ccc(-c2nc(C[N@H+]3CCCC[C@H]3CCn3cc[nH+]c3)c(C)o2)cc1C ZINC000020450579 570256968 /nfs/dbraw/zinc/25/69/68/570256968.db2.gz OPLANKBAPQZZIE-FQEVSTJZSA-N 2 2 394.519 4.608 50 0 GJAALP Cc1c([C@H](C)[NH2+]C2CC[NH+](CCc3ccccc3)CC2)cnn1-c1ccccc1 ZINC000023339202 570355265 /nfs/dbraw/zinc/35/52/65/570355265.db2.gz UVGVVSUHKUUZQE-FQEVSTJZSA-N 2 2 388.559 4.538 50 0 GJAALP COc1ccc(-c2cn3c4ccccc4[nH+]c3n2CCC[NH+]2CCCCC2)cc1 ZINC000013809687 570791193 /nfs/dbraw/zinc/79/11/93/570791193.db2.gz AJSQPDZQDSEVQQ-UHFFFAOYSA-N 2 2 388.515 4.841 50 0 GJAALP Clc1cccc(-c2noc(C[NH+]3CCC(c4[nH]c5ccccc5[nH+]4)CC3)n2)c1 ZINC000011664559 570578321 /nfs/dbraw/zinc/57/83/21/570578321.db2.gz FBJYCXNCIVBNCH-UHFFFAOYSA-N 2 2 393.878 4.646 50 0 GJAALP COc1ccc2cc(C(=O)[C@H]3CCC[N@@H+](C4CC[NH+](C(C)C)CC4)C3)ccc2c1 ZINC000012303127 570636873 /nfs/dbraw/zinc/63/68/73/570636873.db2.gz KDONTFYQNFSTAT-QFIPXVFZSA-N 2 2 394.559 4.616 50 0 GJAALP COc1ccc2cc(C(=O)[C@H]3CCC[N@H+](C4CC[NH+](C(C)C)CC4)C3)ccc2c1 ZINC000012303127 570636875 /nfs/dbraw/zinc/63/68/75/570636875.db2.gz KDONTFYQNFSTAT-QFIPXVFZSA-N 2 2 394.559 4.616 50 0 GJAALP Cc1cccn2cc(CC(=O)Nc3ccccc3C[N@@H+](C)C3CCCCC3)[nH+]c12 ZINC000058166330 205166090 /nfs/dbraw/zinc/16/60/90/205166090.db2.gz BJZNQQUVNYMOSV-UHFFFAOYSA-N 2 2 390.531 4.588 50 0 GJAALP Cc1cccn2cc(CC(=O)Nc3ccccc3C[N@H+](C)C3CCCCC3)[nH+]c12 ZINC000058166330 205166094 /nfs/dbraw/zinc/16/60/94/205166094.db2.gz BJZNQQUVNYMOSV-UHFFFAOYSA-N 2 2 390.531 4.588 50 0 GJAALP c1[nH]nc(-c2ccc(-c3ccccc3)cc2)c1C[NH+]1CCC([NH+]2CCCC2)CC1 ZINC000011820276 221129927 /nfs/dbraw/zinc/12/99/27/221129927.db2.gz LNMQZWBVCFXVIW-UHFFFAOYSA-N 2 2 386.543 4.804 50 0 GJAALP C[C@@H]1C[N@H+](C2CC[NH+](Cc3cccc(Oc4ccccc4)c3)CC2)C[C@H](C)O1 ZINC000012363299 221185612 /nfs/dbraw/zinc/18/56/12/221185612.db2.gz LMMVZOBRCFQJEF-BGYRXZFFSA-N 2 2 380.532 4.553 50 0 GJAALP C[C@@H]1C[N@@H+](C2CC[NH+](Cc3cccc(Oc4ccccc4)c3)CC2)C[C@H](C)O1 ZINC000012363299 221185614 /nfs/dbraw/zinc/18/56/14/221185614.db2.gz LMMVZOBRCFQJEF-BGYRXZFFSA-N 2 2 380.532 4.553 50 0 GJAALP c1cc([C@H]2CCCCO2)oc1C[N@@H+]1CCCC12CCN(c1cccc[nH+]1)CC2 ZINC000072421293 136169814 /nfs/dbraw/zinc/16/98/14/136169814.db2.gz JIPAPGYFJHAABU-HXUWFJFHSA-N 2 2 381.520 4.551 50 0 GJAALP c1cc([C@H]2CCCCO2)oc1C[N@H+]1CCCC12CCN(c1cccc[nH+]1)CC2 ZINC000072421293 136169815 /nfs/dbraw/zinc/16/98/15/136169815.db2.gz JIPAPGYFJHAABU-HXUWFJFHSA-N 2 2 381.520 4.551 50 0 GJAALP COc1cc2[nH+]c(C3CCC3)nc(NCCC[N@@H+]3CCCC[C@@H]3C)c2cc1OC ZINC000085425765 570228323 /nfs/dbraw/zinc/22/83/23/570228323.db2.gz UAEFUIHBOKTOEZ-INIZCTEOSA-N 2 2 398.551 4.591 50 0 GJAALP COc1cc2[nH+]c(C3CCC3)nc(NCCC[N@H+]3CCCC[C@@H]3C)c2cc1OC ZINC000085425765 570228329 /nfs/dbraw/zinc/22/83/29/570228329.db2.gz UAEFUIHBOKTOEZ-INIZCTEOSA-N 2 2 398.551 4.591 50 0 GJAALP CCCOc1c(Cl)cc(C[NH2+][C@H](Cn2cc[nH+]c2)C(C)(C)C)cc1OC ZINC000048302023 570234543 /nfs/dbraw/zinc/23/45/43/570234543.db2.gz XDMJCQUSFAXGAS-GOSISDBHSA-N 2 2 379.932 4.538 50 0 GJAALP CC(C)c1csc(C[N@H+](C)C[C@H]2CCC[NH+](CCc3ccc(F)cc3)C2)n1 ZINC000011873038 570589365 /nfs/dbraw/zinc/58/93/65/570589365.db2.gz HEYIMKLEGVXYLO-LJQANCHMSA-N 2 2 389.584 4.792 50 0 GJAALP CC(C)c1csc(C[N@@H+](C)C[C@H]2CCC[NH+](CCc3ccc(F)cc3)C2)n1 ZINC000011873038 570589371 /nfs/dbraw/zinc/58/93/71/570589371.db2.gz HEYIMKLEGVXYLO-LJQANCHMSA-N 2 2 389.584 4.792 50 0 GJAALP CC(C)c1csc(C[NH+](C)C[C@H]2CCC[N@H+](CCc3ccc(F)cc3)C2)n1 ZINC000011873038 570589375 /nfs/dbraw/zinc/58/93/75/570589375.db2.gz HEYIMKLEGVXYLO-LJQANCHMSA-N 2 2 389.584 4.792 50 0 GJAALP CC(C)c1csc(C[NH+](C)C[C@H]2CCC[N@@H+](CCc3ccc(F)cc3)C2)n1 ZINC000011873038 570589380 /nfs/dbraw/zinc/58/93/80/570589380.db2.gz HEYIMKLEGVXYLO-LJQANCHMSA-N 2 2 389.584 4.792 50 0 GJAALP CC[NH+]1CCC([N@@H+]2CCC[C@@H](C(=O)c3ccc(Oc4ccccc4)cc3)C2)CC1 ZINC000012594967 570688546 /nfs/dbraw/zinc/68/85/46/570688546.db2.gz IECXDKITLCGBEI-OAQYLSRUSA-N 2 2 392.543 4.858 50 0 GJAALP CC[NH+]1CCC([N@H+]2CCC[C@@H](C(=O)c3ccc(Oc4ccccc4)cc3)C2)CC1 ZINC000012594967 570688550 /nfs/dbraw/zinc/68/85/50/570688550.db2.gz IECXDKITLCGBEI-OAQYLSRUSA-N 2 2 392.543 4.858 50 0 GJAALP Cc1[nH]c(C[N@@H+]2CCC[C@@H](c3n[nH]cc3-c3cccc(C(F)(F)F)c3)C2)c[nH+]1 ZINC000012242403 204386500 /nfs/dbraw/zinc/38/65/00/204386500.db2.gz OOSMGYWMWZXNLP-OAHLLOKOSA-N 2 2 389.425 4.507 50 0 GJAALP Cc1[nH]c(C[N@H+]2CCC[C@@H](c3n[nH]cc3-c3cccc(C(F)(F)F)c3)C2)c[nH+]1 ZINC000012242403 204386505 /nfs/dbraw/zinc/38/65/05/204386505.db2.gz OOSMGYWMWZXNLP-OAHLLOKOSA-N 2 2 389.425 4.507 50 0 GJAALP Cc1[nH+]ccn1CCC[N@@H+]1CCOc2c(O)cc(-c3cccc(Cl)c3)cc2C1 ZINC000067742196 205259324 /nfs/dbraw/zinc/25/93/24/205259324.db2.gz PAJKLBVZWKWOQF-UHFFFAOYSA-N 2 2 397.906 4.502 50 0 GJAALP Cc1[nH+]ccn1CCC[N@H+]1CCOc2c(O)cc(-c3cccc(Cl)c3)cc2C1 ZINC000067742196 205259328 /nfs/dbraw/zinc/25/93/28/205259328.db2.gz PAJKLBVZWKWOQF-UHFFFAOYSA-N 2 2 397.906 4.502 50 0 GJAALP Cc1oc(-c2ccccc2Cl)nc1C[N@@H+]1CCCC[C@H]1CCn1cc[nH+]c1 ZINC000020993065 210373096 /nfs/dbraw/zinc/37/30/96/210373096.db2.gz UOXVWZASDOIPRU-KRWDZBQOSA-N 2 2 384.911 4.945 50 0 GJAALP Cc1oc(-c2ccccc2Cl)nc1C[N@H+]1CCCC[C@H]1CCn1cc[nH+]c1 ZINC000020993065 210373099 /nfs/dbraw/zinc/37/30/99/210373099.db2.gz UOXVWZASDOIPRU-KRWDZBQOSA-N 2 2 384.911 4.945 50 0 GJAALP C[NH2+][C@@H](c1cccc(C(F)(F)F)c1)[C@@H]([NH2+]C)c1cccc(C(F)(F)F)c1 ZINC000022028559 570302555 /nfs/dbraw/zinc/30/25/55/570302555.db2.gz SBGOGHODWUZHIY-HOTGVXAUSA-N 2 2 376.344 4.945 50 0 GJAALP c1ccc(CC[N@H+](Cc2ccccc2)C2CC[NH+](Cc3cccnc3)CC2)cc1 ZINC000004818794 570408152 /nfs/dbraw/zinc/40/81/52/570408152.db2.gz AYLLUPLLELUZEU-UHFFFAOYSA-N 2 2 385.555 4.791 50 0 GJAALP c1ccc(CC[N@@H+](Cc2ccccc2)C2CC[NH+](Cc3cccnc3)CC2)cc1 ZINC000004818794 570408153 /nfs/dbraw/zinc/40/81/53/570408153.db2.gz AYLLUPLLELUZEU-UHFFFAOYSA-N 2 2 385.555 4.791 50 0 GJAALP CCOc1ccccc1CNc1[nH+]c2ccccc2n1CC[NH+]1CCCCC1 ZINC000013751666 570784979 /nfs/dbraw/zinc/78/49/79/570784979.db2.gz QSAGNKHDHONCLZ-UHFFFAOYSA-N 2 2 378.520 4.533 50 0 GJAALP CC[NH+](CC)CCC[NH2+]Cc1cc(Cl)ccc1OCc1ccccc1F ZINC000013734326 210086909 /nfs/dbraw/zinc/08/69/09/210086909.db2.gz FSRGNUXENNRWCN-UHFFFAOYSA-N 2 2 378.919 4.880 50 0 GJAALP Clc1ccccc1Cn1cc(C[NH2+]CCCn2cc[nH+]c2)c2ccccc21 ZINC000039279945 205041408 /nfs/dbraw/zinc/04/14/08/205041408.db2.gz MONKNFAZRHGLJT-UHFFFAOYSA-N 2 2 378.907 4.719 50 0 GJAALP CC(C)c1ccc(N[C@H]2CCC[N@@H+](C3CC[NH+](Cc4ccccn4)CC3)C2)cc1 ZINC000020455279 570258770 /nfs/dbraw/zinc/25/87/70/570258770.db2.gz DMSYFKSAHZNHEC-DEOSSOPVSA-N 2 2 392.591 4.746 50 0 GJAALP CC(C)c1ccc(N[C@H]2CCC[N@H+](C3CC[NH+](Cc4ccccn4)CC3)C2)cc1 ZINC000020455279 570258773 /nfs/dbraw/zinc/25/87/73/570258773.db2.gz DMSYFKSAHZNHEC-DEOSSOPVSA-N 2 2 392.591 4.746 50 0 GJAALP CCCCc1[nH]cc(-c2c(-c3ccccc3)ncn2CC[C@@H]2CCC[N@@H+]2C)[nH+]1 ZINC000065384317 570763380 /nfs/dbraw/zinc/76/33/80/570763380.db2.gz DLWSGPJMWKYEFH-IBGZPJMESA-N 2 2 377.536 4.767 50 0 GJAALP CCCCc1[nH]cc(-c2c(-c3ccccc3)ncn2CC[C@@H]2CCC[N@H+]2C)[nH+]1 ZINC000065384317 570763383 /nfs/dbraw/zinc/76/33/83/570763383.db2.gz DLWSGPJMWKYEFH-IBGZPJMESA-N 2 2 377.536 4.767 50 0 GJAALP CC(C)c1ccc(N[C@H]2CCC[N@@H+](C3CC[NH+](Cc4ccco4)CC3)C2)cc1 ZINC000011821862 204355676 /nfs/dbraw/zinc/35/56/76/204355676.db2.gz IBKNCLHXLJMFNE-QFIPXVFZSA-N 2 2 381.564 4.944 50 0 GJAALP CC(C)c1ccc(N[C@H]2CCC[N@H+](C3CC[NH+](Cc4ccco4)CC3)C2)cc1 ZINC000011821862 204355680 /nfs/dbraw/zinc/35/56/80/204355680.db2.gz IBKNCLHXLJMFNE-QFIPXVFZSA-N 2 2 381.564 4.944 50 0 GJAALP Cc1cc(N2CCC[C@@H](c3[nH+]ccn3Cc3ccccn3)C2)[nH+]c2ccccc12 ZINC000095503753 136180228 /nfs/dbraw/zinc/18/02/28/136180228.db2.gz WCWXFODTNITHTI-LJQANCHMSA-N 2 2 383.499 4.567 50 0 GJAALP Cc1ccc2[nH+]ccc(N3CCC[C@@H](c4[nH+]ccn4Cc4ccncc4)C3)c2c1 ZINC000095528699 136181737 /nfs/dbraw/zinc/18/17/37/136181737.db2.gz SBBAXENZPJVIOW-HXUWFJFHSA-N 2 2 383.499 4.567 50 0 GJAALP Oc1ccc(C[N@@H+]2CC[C@]3(C2)CCC[NH+](Cc2ccccc2F)C3)cc1Cl ZINC000055060980 205141363 /nfs/dbraw/zinc/14/13/63/205141363.db2.gz GJLAZQAEEUJCCI-JOCHJYFZSA-N 2 2 388.914 4.673 50 0 GJAALP Oc1ccc(C[N@H+]2CC[C@]3(C2)CCC[NH+](Cc2ccccc2F)C3)cc1Cl ZINC000055060980 205141368 /nfs/dbraw/zinc/14/13/68/205141368.db2.gz GJLAZQAEEUJCCI-JOCHJYFZSA-N 2 2 388.914 4.673 50 0 GJAALP Oc1ccc(C[NH+]2CC[C@]3(C2)CCC[N@H+](Cc2ccccc2F)C3)cc1Cl ZINC000055060980 205141374 /nfs/dbraw/zinc/14/13/74/205141374.db2.gz GJLAZQAEEUJCCI-JOCHJYFZSA-N 2 2 388.914 4.673 50 0 GJAALP Oc1ccc(C[NH+]2CC[C@]3(C2)CCC[N@@H+](Cc2ccccc2F)C3)cc1Cl ZINC000055060980 205141378 /nfs/dbraw/zinc/14/13/78/205141378.db2.gz GJLAZQAEEUJCCI-JOCHJYFZSA-N 2 2 388.914 4.673 50 0 GJAALP CC(C)c1ccc(N[C@@H]2CCC[N@@H+](C3CC[NH+](Cc4ccco4)CC3)C2)cc1 ZINC000011821861 221129574 /nfs/dbraw/zinc/12/95/74/221129574.db2.gz IBKNCLHXLJMFNE-JOCHJYFZSA-N 2 2 381.564 4.944 50 0 GJAALP CC(C)c1ccc(N[C@@H]2CCC[N@H+](C3CC[NH+](Cc4ccco4)CC3)C2)cc1 ZINC000011821861 221129577 /nfs/dbraw/zinc/12/95/77/221129577.db2.gz IBKNCLHXLJMFNE-JOCHJYFZSA-N 2 2 381.564 4.944 50 0 GJAALP c1ccc(CC[N@H+](Cc2ccccc2)C2CC[NH+](Cc3ccccn3)CC2)cc1 ZINC000002735051 570296865 /nfs/dbraw/zinc/29/68/65/570296865.db2.gz HMXUCYYHIRYOIA-UHFFFAOYSA-N 2 2 385.555 4.791 50 0 GJAALP c1ccc(CC[N@@H+](Cc2ccccc2)C2CC[NH+](Cc3ccccn3)CC2)cc1 ZINC000002735051 570296868 /nfs/dbraw/zinc/29/68/68/570296868.db2.gz HMXUCYYHIRYOIA-UHFFFAOYSA-N 2 2 385.555 4.791 50 0 GJAALP C[NH2+][C@H](c1cccc(C(F)(F)F)c1)[C@H]([NH2+]C)c1cccc(C(F)(F)F)c1 ZINC000022028555 570302640 /nfs/dbraw/zinc/30/26/40/570302640.db2.gz SBGOGHODWUZHIY-HZPDHXFCSA-N 2 2 376.344 4.945 50 0 GJAALP Cc1oc(-c2ccc(Cl)cc2)nc1C[N@@H+]1CCCC[C@@H]1CCn1cc[nH+]c1 ZINC000023506324 570363963 /nfs/dbraw/zinc/36/39/63/570363963.db2.gz NLWJLBDUMHKTHP-LJQANCHMSA-N 2 2 384.911 4.945 50 0 GJAALP Cc1oc(-c2ccc(Cl)cc2)nc1C[N@H+]1CCCC[C@@H]1CCn1cc[nH+]c1 ZINC000023506324 570363964 /nfs/dbraw/zinc/36/39/64/570363964.db2.gz NLWJLBDUMHKTHP-LJQANCHMSA-N 2 2 384.911 4.945 50 0 GJAALP Clc1ccc(COc2cccc(C[NH2+]CCCn3cc[nH+]c3)c2)c(Cl)c1 ZINC000035268945 570550537 /nfs/dbraw/zinc/55/05/37/570550537.db2.gz IXOVTGDSDXTPLR-UHFFFAOYSA-N 2 2 390.314 4.949 50 0 GJAALP Fc1ccccc1COc1ccc2ccccc2c1C[NH2+]CCCn1cc[nH+]c1 ZINC000010313975 570568462 /nfs/dbraw/zinc/56/84/62/570568462.db2.gz ZKWDXBALDXLAME-UHFFFAOYSA-N 2 2 389.474 4.934 50 0 GJAALP COc1ccc(-c2cn3c4ccccc4[nH+]c3n2CCC[NH2+]C(C)(C)C)cc1 ZINC000001830081 209339837 /nfs/dbraw/zinc/33/98/37/209339837.db2.gz SIUTYMHCJLFCSM-UHFFFAOYSA-N 2 2 376.504 4.743 50 0 GJAALP Cc1[nH]c(C[N@@H+]2CCC[C@H](c3n[nH]cc3-c3cccc(C(F)(F)F)c3)C2)c[nH+]1 ZINC000012242404 204386663 /nfs/dbraw/zinc/38/66/63/204386663.db2.gz OOSMGYWMWZXNLP-HNNXBMFYSA-N 2 2 389.425 4.507 50 0 GJAALP Cc1[nH]c(C[N@H+]2CCC[C@H](c3n[nH]cc3-c3cccc(C(F)(F)F)c3)C2)c[nH+]1 ZINC000012242404 204386665 /nfs/dbraw/zinc/38/66/65/204386665.db2.gz OOSMGYWMWZXNLP-HNNXBMFYSA-N 2 2 389.425 4.507 50 0 GJAALP Cc1cc(N2CCC[C@H](c3[nH+]ccn3Cc3ccccn3)C2)[nH+]c2ccccc12 ZINC000095503752 136180219 /nfs/dbraw/zinc/18/02/19/136180219.db2.gz WCWXFODTNITHTI-IBGZPJMESA-N 2 2 383.499 4.567 50 0 GJAALP Cc1cc(N2CCC(c3[nH+]ccn3Cc3cccnc3)CC2)[nH+]c2ccccc12 ZINC000095519207 136180976 /nfs/dbraw/zinc/18/09/76/136180976.db2.gz HXYHCZVDWWGZBJ-UHFFFAOYSA-N 2 2 383.499 4.567 50 0 GJAALP C[C@H]([NH2+]Cc1ccc(OCc2ccncc2)cc1)c1ccc(-n2cc[nH+]c2)cc1 ZINC000030544916 570490896 /nfs/dbraw/zinc/49/08/96/570490896.db2.gz OTADZWKBIFEFRR-IBGZPJMESA-N 2 2 384.483 4.697 50 0 GJAALP Fc1ccccc1-c1csc(C[NH2+]C2CC[NH+](CCc3ccccc3)CC2)n1 ZINC000225636994 570596710 /nfs/dbraw/zinc/59/67/10/570596710.db2.gz VOKHSOPXCYJMPF-UHFFFAOYSA-N 2 2 395.547 4.746 50 0 GJAALP Fc1ccc(COc2ccc3ccccc3c2C[NH2+]CCCn2cc[nH+]c2)cc1 ZINC000010313976 204333680 /nfs/dbraw/zinc/33/36/80/204333680.db2.gz CODBQGLVEJETIL-UHFFFAOYSA-N 2 2 389.474 4.934 50 0 GJAALP c1cncc(C[NH+](Cc2cccnc2)C[C@H]2CCC[N@@H+](C3CCCCC3)C2)c1 ZINC000055228098 205145922 /nfs/dbraw/zinc/14/59/22/205145922.db2.gz KPMYXFLCQWSMNI-HSZRJFAPSA-N 2 2 378.564 4.524 50 0 GJAALP c1cncc(C[NH+](Cc2cccnc2)C[C@H]2CCC[N@H+](C3CCCCC3)C2)c1 ZINC000055228098 205145927 /nfs/dbraw/zinc/14/59/27/205145927.db2.gz KPMYXFLCQWSMNI-HSZRJFAPSA-N 2 2 378.564 4.524 50 0 GJAALP C[C@@H]([NH2+]Cc1cc(Cl)c2c(c1)OCCCO2)c1ccc(-n2cc[nH+]c2)cc1 ZINC000007985300 221019081 /nfs/dbraw/zinc/01/90/81/221019081.db2.gz QXLKZGAUXWVSTB-OAHLLOKOSA-N 2 2 383.879 4.538 50 0 GJAALP CCOC(=O)c1ccc2[nH+]c(C)cc(Nc3ccc([NH+]4CCCCC4)cc3)c2c1 ZINC000005808835 521531304 /nfs/dbraw/zinc/53/13/04/521531304.db2.gz ZOTVYWANHLMHHN-UHFFFAOYSA-N 2 2 389.499 4.876 50 0 GJAALP CC(C)c1ccc(N[C@@H]2CCC[N@@H+](C3CC[NH+](Cc4ccccn4)CC3)C2)cc1 ZINC000020455277 570258726 /nfs/dbraw/zinc/25/87/26/570258726.db2.gz DMSYFKSAHZNHEC-XMMPIXPASA-N 2 2 392.591 4.746 50 0 GJAALP CC(C)c1ccc(N[C@@H]2CCC[N@H+](C3CC[NH+](Cc4ccccn4)CC3)C2)cc1 ZINC000020455277 570258728 /nfs/dbraw/zinc/25/87/28/570258728.db2.gz DMSYFKSAHZNHEC-XMMPIXPASA-N 2 2 392.591 4.746 50 0 GJAALP CC(C)[NH2+]CCn1c(-c2ccc(Br)cc2)cn2c3ccccc3[nH+]c21 ZINC000004859445 570349459 /nfs/dbraw/zinc/34/94/59/570349459.db2.gz XXHTWQMKBMZMAQ-UHFFFAOYSA-N 2 2 397.320 4.717 50 0 biogenic GJAALP C[C@H]([NH2+]Cc1cccc(OCc2ccccn2)c1)c1ccc(-n2cc[nH+]c2)cc1 ZINC000030544910 570490723 /nfs/dbraw/zinc/49/07/23/570490723.db2.gz XRQJBRYJYPLMMO-IBGZPJMESA-N 2 2 384.483 4.697 50 0 GJAALP CC(C)c1csc(C[N@H+](C)C[C@@H]2CCC[NH+](CCc3ccc(F)cc3)C2)n1 ZINC000011873037 570589290 /nfs/dbraw/zinc/58/92/90/570589290.db2.gz HEYIMKLEGVXYLO-IBGZPJMESA-N 2 2 389.584 4.792 50 0 GJAALP CC(C)c1csc(C[N@@H+](C)C[C@@H]2CCC[NH+](CCc3ccc(F)cc3)C2)n1 ZINC000011873037 570589296 /nfs/dbraw/zinc/58/92/96/570589296.db2.gz HEYIMKLEGVXYLO-IBGZPJMESA-N 2 2 389.584 4.792 50 0 GJAALP CC(C)c1csc(C[NH+](C)C[C@@H]2CCC[N@H+](CCc3ccc(F)cc3)C2)n1 ZINC000011873037 570589301 /nfs/dbraw/zinc/58/93/01/570589301.db2.gz HEYIMKLEGVXYLO-IBGZPJMESA-N 2 2 389.584 4.792 50 0 GJAALP CC(C)c1csc(C[NH+](C)C[C@@H]2CCC[N@@H+](CCc3ccc(F)cc3)C2)n1 ZINC000011873037 570589304 /nfs/dbraw/zinc/58/93/04/570589304.db2.gz HEYIMKLEGVXYLO-IBGZPJMESA-N 2 2 389.584 4.792 50 0 GJAALP CCC[NH+]1CCC([N@@H+]2CCC[C@@H](C(=O)c3ccc4cc(OC)ccc4c3)C2)CC1 ZINC000012706239 570700615 /nfs/dbraw/zinc/70/06/15/570700615.db2.gz UDWOYAXVCGRDPW-JOCHJYFZSA-N 2 2 394.559 4.618 50 0 GJAALP CCC[NH+]1CCC([N@H+]2CCC[C@@H](C(=O)c3ccc4cc(OC)ccc4c3)C2)CC1 ZINC000012706239 570700617 /nfs/dbraw/zinc/70/06/17/570700617.db2.gz UDWOYAXVCGRDPW-JOCHJYFZSA-N 2 2 394.559 4.618 50 0 GJAALP Cc1ccc(-n2cc(C[NH2+]CCCn3cc[nH+]c3)c(-c3cccc(C)c3)n2)cc1 ZINC000011820249 221128920 /nfs/dbraw/zinc/12/89/20/221128920.db2.gz RLEAOZYUQHGJPP-UHFFFAOYSA-N 2 2 385.515 4.533 50 0 GJAALP CC(C)(C)c1ccc(-c2cc(NCC[NH+]3CCOCC3)c3ccccc3[nH+]2)cc1 ZINC000004541725 212080175 /nfs/dbraw/zinc/08/01/75/212080175.db2.gz JPONSZRXZCBDLB-UHFFFAOYSA-N 2 2 389.543 4.943 50 0 GJAALP Cc1[nH+]c2c(n1[C@@H]1CC[N@H+](Cc3coc(-c4cccc(Cl)c4)n3)C1)CCCC2 ZINC000225666350 570600305 /nfs/dbraw/zinc/60/03/05/570600305.db2.gz MWLGMRGWUHHQFE-LJQANCHMSA-N 2 2 396.922 4.826 50 0 GJAALP Cc1[nH+]c2c(n1[C@@H]1CC[N@@H+](Cc3coc(-c4cccc(Cl)c4)n3)C1)CCCC2 ZINC000225666350 570600309 /nfs/dbraw/zinc/60/03/09/570600309.db2.gz MWLGMRGWUHHQFE-LJQANCHMSA-N 2 2 396.922 4.826 50 0 GJAALP Clc1ccc(COc2ccccc2C[NH2+]CCCn2cc[nH+]c2)c(Cl)c1 ZINC000010313982 570926648 /nfs/dbraw/zinc/92/66/48/570926648.db2.gz ZZNFHZIIIITPFA-UHFFFAOYSA-N 2 2 390.314 4.949 50 0 GJAALP CCc1[nH]c(C[N@@H+]2CCC[C@@H](C(=O)c3ccc4c5c(cccc53)CC4)C2)c(C)[nH+]1 ZINC000012300762 207285881 /nfs/dbraw/zinc/28/58/81/207285881.db2.gz UUOLLMFJTAWQPY-LJQANCHMSA-N 2 2 387.527 4.627 50 0 GJAALP CCc1[nH]c(C[N@H+]2CCC[C@@H](C(=O)c3ccc4c5c(cccc53)CC4)C2)c(C)[nH+]1 ZINC000012300762 207285885 /nfs/dbraw/zinc/28/58/85/207285885.db2.gz UUOLLMFJTAWQPY-LJQANCHMSA-N 2 2 387.527 4.627 50 0 GJAALP COc1ccc2cc(C(=O)[C@@H]3CCC[N@@H+](C4CC[NH+](C(C)C)CC4)C3)ccc2c1 ZINC000012303125 221177252 /nfs/dbraw/zinc/17/72/52/221177252.db2.gz KDONTFYQNFSTAT-JOCHJYFZSA-N 2 2 394.559 4.616 50 0 GJAALP COc1ccc2cc(C(=O)[C@@H]3CCC[N@H+](C4CC[NH+](C(C)C)CC4)C3)ccc2c1 ZINC000012303125 221177254 /nfs/dbraw/zinc/17/72/54/221177254.db2.gz KDONTFYQNFSTAT-JOCHJYFZSA-N 2 2 394.559 4.616 50 0 GJAALP CCc1ncc(C[N@@H+]2CC[C@@]3(C2)CCC[NH+](Cc2ccc(C(C)C)cc2)C3)cn1 ZINC000014953222 221320039 /nfs/dbraw/zinc/32/00/39/221320039.db2.gz CIARKAXWHQBTHJ-VWLOTQADSA-N 2 2 392.591 4.651 50 0 GJAALP CCc1ncc(C[N@H+]2CC[C@@]3(C2)CCC[NH+](Cc2ccc(C(C)C)cc2)C3)cn1 ZINC000014953222 221320041 /nfs/dbraw/zinc/32/00/41/221320041.db2.gz CIARKAXWHQBTHJ-VWLOTQADSA-N 2 2 392.591 4.651 50 0 GJAALP CCc1ncc(C[NH+]2CC[C@@]3(C2)CCC[N@H+](Cc2ccc(C(C)C)cc2)C3)cn1 ZINC000014953222 221320044 /nfs/dbraw/zinc/32/00/44/221320044.db2.gz CIARKAXWHQBTHJ-VWLOTQADSA-N 2 2 392.591 4.651 50 0 GJAALP CCc1ncc(C[NH+]2CC[C@@]3(C2)CCC[N@@H+](Cc2ccc(C(C)C)cc2)C3)cn1 ZINC000014953222 221320045 /nfs/dbraw/zinc/32/00/45/221320045.db2.gz CIARKAXWHQBTHJ-VWLOTQADSA-N 2 2 392.591 4.651 50 0 GJAALP Cc1cc(N2CCC[C@@H](c3[nH+]ccn3Cc3ccncc3)C2)[nH+]c2ccccc12 ZINC000095528739 136181769 /nfs/dbraw/zinc/18/17/69/136181769.db2.gz GPSOPSXXUWTJPF-HXUWFJFHSA-N 2 2 383.499 4.567 50 0 GJAALP Cc1[nH]cc(-c2c(-c3ccccc3)ncn2[C@H]2CC[N@H+](Cc3ccccc3)C2)[nH+]1 ZINC000065492472 222131101 /nfs/dbraw/zinc/13/11/01/222131101.db2.gz KRJGUMLTWODHJJ-NRFANRHFSA-N 2 2 383.499 4.696 50 0 GJAALP Cc1[nH]cc(-c2c(-c3ccccc3)ncn2[C@H]2CC[N@@H+](Cc3ccccc3)C2)[nH+]1 ZINC000065492472 222131104 /nfs/dbraw/zinc/13/11/04/222131104.db2.gz KRJGUMLTWODHJJ-NRFANRHFSA-N 2 2 383.499 4.696 50 0 GJAALP CC(C)n1cc(C[N@H+](C)C[C@H]2CCC[NH+](CCc3ccc(Cl)cc3)C2)cn1 ZINC000011702596 570580150 /nfs/dbraw/zinc/58/01/50/570580150.db2.gz SCOTUYMYTMKCTA-HXUWFJFHSA-N 2 2 388.987 4.504 50 0 GJAALP CC(C)n1cc(C[N@@H+](C)C[C@H]2CCC[NH+](CCc3ccc(Cl)cc3)C2)cn1 ZINC000011702596 570580151 /nfs/dbraw/zinc/58/01/51/570580151.db2.gz SCOTUYMYTMKCTA-HXUWFJFHSA-N 2 2 388.987 4.504 50 0 GJAALP CC(C)n1cc(C[NH+](C)C[C@H]2CCC[N@H+](CCc3ccc(Cl)cc3)C2)cn1 ZINC000011702596 570580152 /nfs/dbraw/zinc/58/01/52/570580152.db2.gz SCOTUYMYTMKCTA-HXUWFJFHSA-N 2 2 388.987 4.504 50 0 GJAALP CC(C)n1cc(C[NH+](C)C[C@H]2CCC[N@@H+](CCc3ccc(Cl)cc3)C2)cn1 ZINC000011702596 570580153 /nfs/dbraw/zinc/58/01/53/570580153.db2.gz SCOTUYMYTMKCTA-HXUWFJFHSA-N 2 2 388.987 4.504 50 0 GJAALP CCOc1ccc(CNc2[nH+]c3ccccc3n2CC[NH+]2CCCCC2)cc1 ZINC000005967539 570809727 /nfs/dbraw/zinc/80/97/27/570809727.db2.gz VEFRVHCMOKJOJG-UHFFFAOYSA-N 2 2 378.520 4.533 50 0 GJAALP c1cn(C[C@@H]([NH2+]Cc2c[nH]nc2-c2cccc3ccccc32)c2ccccc2)c[nH+]1 ZINC000023159617 207271308 /nfs/dbraw/zinc/27/13/08/207271308.db2.gz PZMYHOFYIMAKSJ-XMMPIXPASA-N 2 2 393.494 4.958 50 0 GJAALP Cc1ccc(C)c(-n2cc(C[N@@H+](C)C3CC[NH+](C)CC3)c(-c3ccccc3)n2)c1 ZINC000015078752 221332529 /nfs/dbraw/zinc/33/25/29/221332529.db2.gz ZTFAHXKMEZCCKO-UHFFFAOYSA-N 2 2 388.559 4.682 50 0 GJAALP Cc1ccc(C)c(-n2cc(C[N@H+](C)C3CC[NH+](C)CC3)c(-c3ccccc3)n2)c1 ZINC000015078752 221332531 /nfs/dbraw/zinc/33/25/31/221332531.db2.gz ZTFAHXKMEZCCKO-UHFFFAOYSA-N 2 2 388.559 4.682 50 0 GJAALP CC[NH+]1CCC([N@@H+]2CC[C@@]3(C2)CCC[NH+](Cc2ccc(C(C)C)cc2)C3)CC1 ZINC000015069782 221329543 /nfs/dbraw/zinc/32/95/43/221329543.db2.gz ARUBPFUTFQHAML-VWLOTQADSA-N 3 2 383.624 4.582 50 0 GJAALP CC[NH+]1CCC([N@H+]2CC[C@@]3(C2)CCC[NH+](Cc2ccc(C(C)C)cc2)C3)CC1 ZINC000015069782 221329545 /nfs/dbraw/zinc/32/95/45/221329545.db2.gz ARUBPFUTFQHAML-VWLOTQADSA-N 3 2 383.624 4.582 50 0 GJAALP CC[NH+]1CCC([NH+]2CC[C@@]3(C2)CCC[N@H+](Cc2ccc(C(C)C)cc2)C3)CC1 ZINC000015069782 221329547 /nfs/dbraw/zinc/32/95/47/221329547.db2.gz ARUBPFUTFQHAML-VWLOTQADSA-N 3 2 383.624 4.582 50 0 GJAALP CC[NH+]1CCC([NH+]2CC[C@@]3(C2)CCC[N@@H+](Cc2ccc(C(C)C)cc2)C3)CC1 ZINC000015069782 221329550 /nfs/dbraw/zinc/32/95/50/221329550.db2.gz ARUBPFUTFQHAML-VWLOTQADSA-N 3 2 383.624 4.582 50 0 GJAALP CC[N@@H+](Cc1cccc(C(C)=O)c1)C[C@H]1CCC[NH+](CCc2cccc(F)c2)C1 ZINC000012073794 221147436 /nfs/dbraw/zinc/14/74/36/221147436.db2.gz BWWLSGSZQIRPAK-HSZRJFAPSA-N 2 2 396.550 4.805 50 0 GJAALP CC[N@H+](Cc1cccc(C(C)=O)c1)C[C@H]1CCC[NH+](CCc2cccc(F)c2)C1 ZINC000012073794 221147439 /nfs/dbraw/zinc/14/74/39/221147439.db2.gz BWWLSGSZQIRPAK-HSZRJFAPSA-N 2 2 396.550 4.805 50 0 GJAALP CC[NH+](Cc1cccc(C(C)=O)c1)C[C@H]1CCC[N@H+](CCc2cccc(F)c2)C1 ZINC000012073794 221147442 /nfs/dbraw/zinc/14/74/42/221147442.db2.gz BWWLSGSZQIRPAK-HSZRJFAPSA-N 2 2 396.550 4.805 50 0 GJAALP CC[NH+](Cc1cccc(C(C)=O)c1)C[C@H]1CCC[N@@H+](CCc2cccc(F)c2)C1 ZINC000012073794 221147445 /nfs/dbraw/zinc/14/74/45/221147445.db2.gz BWWLSGSZQIRPAK-HSZRJFAPSA-N 2 2 396.550 4.805 50 0 GJAALP Cn1cc(C[N@H+](C)C2CC[NH+](C)CC2)c(-c2ccc(C3CCCCC3)cc2)n1 ZINC000012431374 221190963 /nfs/dbraw/zinc/19/09/63/221190963.db2.gz BAVGIAMBPQLBIJ-UHFFFAOYSA-N 2 2 380.580 4.661 50 0 GJAALP Cn1cc(C[N@@H+](C)C2CC[NH+](C)CC2)c(-c2ccc(C3CCCCC3)cc2)n1 ZINC000012431374 221190966 /nfs/dbraw/zinc/19/09/66/221190966.db2.gz BAVGIAMBPQLBIJ-UHFFFAOYSA-N 2 2 380.580 4.661 50 0 GJAALP C[N@@H+]1CCC[C@@H]1CC[NH+]1CCc2onc(-c3ccc(-c4ccccc4)cc3)c2C1 ZINC000067895587 222166997 /nfs/dbraw/zinc/16/69/97/222166997.db2.gz LPECZXYVYYKVCQ-JOCHJYFZSA-N 2 2 387.527 4.851 50 0 GJAALP C[N@H+]1CCC[C@@H]1CC[NH+]1CCc2onc(-c3ccc(-c4ccccc4)cc3)c2C1 ZINC000067895587 222167003 /nfs/dbraw/zinc/16/70/03/222167003.db2.gz LPECZXYVYYKVCQ-JOCHJYFZSA-N 2 2 387.527 4.851 50 0 GJAALP C[NH+]1CCC[C@@H]1CC[N@@H+]1CCc2onc(-c3ccc(-c4ccccc4)cc3)c2C1 ZINC000067895587 222167007 /nfs/dbraw/zinc/16/70/07/222167007.db2.gz LPECZXYVYYKVCQ-JOCHJYFZSA-N 2 2 387.527 4.851 50 0 GJAALP C[NH+]1CCC[C@@H]1CC[N@H+]1CCc2onc(-c3ccc(-c4ccccc4)cc3)c2C1 ZINC000067895587 222167009 /nfs/dbraw/zinc/16/70/09/222167009.db2.gz LPECZXYVYYKVCQ-JOCHJYFZSA-N 2 2 387.527 4.851 50 0 GJAALP C[N@@H+]1CCC[C@H]1CC[NH+]1CCc2onc(-c3ccc(-c4ccccc4)cc3)c2C1 ZINC000067895589 222168208 /nfs/dbraw/zinc/16/82/08/222168208.db2.gz LPECZXYVYYKVCQ-QFIPXVFZSA-N 2 2 387.527 4.851 50 0 GJAALP C[N@H+]1CCC[C@H]1CC[NH+]1CCc2onc(-c3ccc(-c4ccccc4)cc3)c2C1 ZINC000067895589 222168210 /nfs/dbraw/zinc/16/82/10/222168210.db2.gz LPECZXYVYYKVCQ-QFIPXVFZSA-N 2 2 387.527 4.851 50 0 GJAALP C[NH+]1CCC[C@H]1CC[N@@H+]1CCc2onc(-c3ccc(-c4ccccc4)cc3)c2C1 ZINC000067895589 222168212 /nfs/dbraw/zinc/16/82/12/222168212.db2.gz LPECZXYVYYKVCQ-QFIPXVFZSA-N 2 2 387.527 4.851 50 0 GJAALP C[NH+]1CCC[C@H]1CC[N@H+]1CCc2onc(-c3ccc(-c4ccccc4)cc3)c2C1 ZINC000067895589 222168213 /nfs/dbraw/zinc/16/82/13/222168213.db2.gz LPECZXYVYYKVCQ-QFIPXVFZSA-N 2 2 387.527 4.851 50 0 GJAALP Fc1ccc(CC[C@@H]2CCC[N@@H+](C3CC[NH+](Cc4cccnc4)CC3)C2)cc1 ZINC000071767625 222196545 /nfs/dbraw/zinc/19/65/45/222196545.db2.gz YHJFCXOGDKRERO-NRFANRHFSA-N 2 2 381.539 4.530 50 0 GJAALP Fc1ccc(CC[C@@H]2CCC[N@H+](C3CC[NH+](Cc4cccnc4)CC3)C2)cc1 ZINC000071767625 222196548 /nfs/dbraw/zinc/19/65/48/222196548.db2.gz YHJFCXOGDKRERO-NRFANRHFSA-N 2 2 381.539 4.530 50 0 GJAALP C[NH+](C)CC[NH2+]Cc1cn(Cc2ccc(Cl)cc2Cl)c2ccccc12 ZINC000020477612 570261535 /nfs/dbraw/zinc/26/15/35/570261535.db2.gz GNWXHGMSOFHVOQ-UHFFFAOYSA-N 2 2 376.331 4.648 50 0 GJAALP C[C@@H]1C[N@H+](Cc2ccccc2)CC[C@@H]1[NH+](C)Cc1csc(-c2ccccn2)n1 ZINC000072308343 570527686 /nfs/dbraw/zinc/52/76/86/570527686.db2.gz OVLSDGAQRDYFTL-GCJKJVERSA-N 2 2 392.572 4.548 50 0 GJAALP C[C@@H]1C[N@@H+](Cc2ccccc2)CC[C@@H]1[NH+](C)Cc1csc(-c2ccccn2)n1 ZINC000072308343 570527691 /nfs/dbraw/zinc/52/76/91/570527691.db2.gz OVLSDGAQRDYFTL-GCJKJVERSA-N 2 2 392.572 4.548 50 0 GJAALP C[C@@H]1C[NH+](Cc2ccccc2)CC[C@@H]1[N@H+](C)Cc1csc(-c2ccccn2)n1 ZINC000072308343 570527695 /nfs/dbraw/zinc/52/76/95/570527695.db2.gz OVLSDGAQRDYFTL-GCJKJVERSA-N 2 2 392.572 4.548 50 0 GJAALP C[C@@H]1C[NH+](Cc2ccccc2)CC[C@@H]1[N@@H+](C)Cc1csc(-c2ccccn2)n1 ZINC000072308343 570527698 /nfs/dbraw/zinc/52/76/98/570527698.db2.gz OVLSDGAQRDYFTL-GCJKJVERSA-N 2 2 392.572 4.548 50 0 GJAALP Clc1ccc(-c2n[nH]cc2C[NH2+]C[C@@H](c2ccccc2)[NH+]2CCCC2)cc1 ZINC000022925137 570576615 /nfs/dbraw/zinc/57/66/15/570576615.db2.gz FXBCMYPTJCPPHL-NRFANRHFSA-N 2 2 380.923 4.657 50 0 GJAALP Fc1ccc(C[N@@H+]2CCC[C@]3(CC[NH+](CCCC(F)(F)F)C3)C2)cc1F ZINC000015078280 208036307 /nfs/dbraw/zinc/03/63/07/208036307.db2.gz HUWLHXSDVNBFHB-GOSISDBHSA-N 2 2 376.413 4.595 50 0 GJAALP Fc1ccc(C[N@H+]2CCC[C@]3(CC[NH+](CCCC(F)(F)F)C3)C2)cc1F ZINC000015078280 208036313 /nfs/dbraw/zinc/03/63/13/208036313.db2.gz HUWLHXSDVNBFHB-GOSISDBHSA-N 2 2 376.413 4.595 50 0 GJAALP Fc1ccc(C[NH+]2CCC[C@]3(CC[N@H+](CCCC(F)(F)F)C3)C2)cc1F ZINC000015078280 208036318 /nfs/dbraw/zinc/03/63/18/208036318.db2.gz HUWLHXSDVNBFHB-GOSISDBHSA-N 2 2 376.413 4.595 50 0 GJAALP Fc1ccc(C[NH+]2CCC[C@]3(CC[N@@H+](CCCC(F)(F)F)C3)C2)cc1F ZINC000015078280 208036325 /nfs/dbraw/zinc/03/63/25/208036325.db2.gz HUWLHXSDVNBFHB-GOSISDBHSA-N 2 2 376.413 4.595 50 0 GJAALP CC(C)c1ccc(N[C@@H]2CCC[N@@H+](C3CC[NH+](Cc4cccnc4)CC3)C2)cc1 ZINC000011666647 221120216 /nfs/dbraw/zinc/12/02/16/221120216.db2.gz OUQXSYCHIBGTLW-XMMPIXPASA-N 2 2 392.591 4.746 50 0 GJAALP CC(C)c1ccc(N[C@@H]2CCC[N@H+](C3CC[NH+](Cc4cccnc4)CC3)C2)cc1 ZINC000011666647 221120218 /nfs/dbraw/zinc/12/02/18/221120218.db2.gz OUQXSYCHIBGTLW-XMMPIXPASA-N 2 2 392.591 4.746 50 0 GJAALP c1cc([C@@H]2CCCCO2)oc1C[N@@H+]1CCCC12CCN(c1cccc[nH+]1)CC2 ZINC000072421292 136169843 /nfs/dbraw/zinc/16/98/43/136169843.db2.gz JIPAPGYFJHAABU-FQEVSTJZSA-N 2 2 381.520 4.551 50 0 GJAALP c1cc([C@@H]2CCCCO2)oc1C[N@H+]1CCCC12CCN(c1cccc[nH+]1)CC2 ZINC000072421292 136169844 /nfs/dbraw/zinc/16/98/44/136169844.db2.gz JIPAPGYFJHAABU-FQEVSTJZSA-N 2 2 381.520 4.551 50 0 GJAALP CCCCc1[nH]cc(-c2c(-c3ccccc3)ncn2CC[C@H]2CCC[N@@H+]2C)[nH+]1 ZINC000065384319 570763581 /nfs/dbraw/zinc/76/35/81/570763581.db2.gz DLWSGPJMWKYEFH-LJQANCHMSA-N 2 2 377.536 4.767 50 0 GJAALP CCCCc1[nH]cc(-c2c(-c3ccccc3)ncn2CC[C@H]2CCC[N@H+]2C)[nH+]1 ZINC000065384319 570763582 /nfs/dbraw/zinc/76/35/82/570763582.db2.gz DLWSGPJMWKYEFH-LJQANCHMSA-N 2 2 377.536 4.767 50 0 GJAALP C[C@H]1C[NH+](C2CC[NH+](Cc3cccc(Oc4ccccc4)c3)CC2)C[C@H](C)O1 ZINC000019889047 570227509 /nfs/dbraw/zinc/22/75/09/570227509.db2.gz LMMVZOBRCFQJEF-PMACEKPBSA-N 2 2 380.532 4.553 50 0 GJAALP c1cn(C[C@H]([NH2+]Cc2c[nH]nc2-c2cccc3ccccc32)c2ccccc2)c[nH+]1 ZINC000023159614 570347187 /nfs/dbraw/zinc/34/71/87/570347187.db2.gz PZMYHOFYIMAKSJ-DEOSSOPVSA-N 2 2 393.494 4.958 50 0 GJAALP CC(C)c1ccc(N[C@H]2CCC[N@@H+](C3CC[NH+](Cc4cccnc4)CC3)C2)cc1 ZINC000011666648 570579022 /nfs/dbraw/zinc/57/90/22/570579022.db2.gz OUQXSYCHIBGTLW-DEOSSOPVSA-N 2 2 392.591 4.746 50 0 GJAALP CC(C)c1ccc(N[C@H]2CCC[N@H+](C3CC[NH+](Cc4cccnc4)CC3)C2)cc1 ZINC000011666648 570579024 /nfs/dbraw/zinc/57/90/24/570579024.db2.gz OUQXSYCHIBGTLW-DEOSSOPVSA-N 2 2 392.591 4.746 50 0 GJAALP C[N@@H+](Cc1ccco1)C[C@H]1CCC[NH+](CCc2cccc(C(F)(F)F)c2)C1 ZINC000012715330 221221392 /nfs/dbraw/zinc/22/13/92/221221392.db2.gz YROHGKAOEWGSDX-GOSISDBHSA-N 2 2 380.454 4.685 50 0 GJAALP C[N@H+](Cc1ccco1)C[C@H]1CCC[NH+](CCc2cccc(C(F)(F)F)c2)C1 ZINC000012715330 221221395 /nfs/dbraw/zinc/22/13/95/221221395.db2.gz YROHGKAOEWGSDX-GOSISDBHSA-N 2 2 380.454 4.685 50 0 GJAALP C[NH+](Cc1ccco1)C[C@H]1CCC[N@H+](CCc2cccc(C(F)(F)F)c2)C1 ZINC000012715330 221221398 /nfs/dbraw/zinc/22/13/98/221221398.db2.gz YROHGKAOEWGSDX-GOSISDBHSA-N 2 2 380.454 4.685 50 0 GJAALP C[NH+](Cc1ccco1)C[C@H]1CCC[N@@H+](CCc2cccc(C(F)(F)F)c2)C1 ZINC000012715330 221221400 /nfs/dbraw/zinc/22/14/00/221221400.db2.gz YROHGKAOEWGSDX-GOSISDBHSA-N 2 2 380.454 4.685 50 0 GJAALP Cc1oc(-c2cccc(Oc3ccccc3)c2)nc1C[N@@H+]1CCC[C@@H](C[NH3+])C1 ZINC000072411988 222258075 /nfs/dbraw/zinc/25/80/75/222258075.db2.gz XXZUAEFGMGQDCC-SFHVURJKSA-N 2 2 377.488 4.613 50 0 GJAALP Cc1oc(-c2cccc(Oc3ccccc3)c2)nc1C[N@H+]1CCC[C@@H](C[NH3+])C1 ZINC000072411988 222258078 /nfs/dbraw/zinc/25/80/78/222258078.db2.gz XXZUAEFGMGQDCC-SFHVURJKSA-N 2 2 377.488 4.613 50 0 GJAALP COc1cc(C[NH+]2CCC([NH+]3CCCCC3)CC2)ccc1OCc1ccccc1 ZINC000004745796 570401867 /nfs/dbraw/zinc/40/18/67/570401867.db2.gz BZQBUMOJECYNFP-UHFFFAOYSA-N 2 2 394.559 4.725 50 0 GJAALP CC[NH+](CC)CCCn1c(-c2ccc(OC)cc2)cn2c3ccccc3[nH+]c21 ZINC000004817295 570408207 /nfs/dbraw/zinc/40/82/07/570408207.db2.gz AXTQIRNCVZFXAW-UHFFFAOYSA-N 2 2 376.504 4.697 50 0 biogenic GJAALP C[C@H]1C[N@H+](Cc2ccccc2)CC[C@@H]1[NH+](C)Cc1csc(-c2ccccn2)n1 ZINC000072308344 570527720 /nfs/dbraw/zinc/52/77/20/570527720.db2.gz OVLSDGAQRDYFTL-AVRDEDQJSA-N 2 2 392.572 4.548 50 0 GJAALP C[C@H]1C[N@@H+](Cc2ccccc2)CC[C@@H]1[NH+](C)Cc1csc(-c2ccccn2)n1 ZINC000072308344 570527725 /nfs/dbraw/zinc/52/77/25/570527725.db2.gz OVLSDGAQRDYFTL-AVRDEDQJSA-N 2 2 392.572 4.548 50 0 GJAALP C[C@H]1C[NH+](Cc2ccccc2)CC[C@@H]1[N@H+](C)Cc1csc(-c2ccccn2)n1 ZINC000072308344 570527728 /nfs/dbraw/zinc/52/77/28/570527728.db2.gz OVLSDGAQRDYFTL-AVRDEDQJSA-N 2 2 392.572 4.548 50 0 GJAALP C[C@H]1C[NH+](Cc2ccccc2)CC[C@@H]1[N@@H+](C)Cc1csc(-c2ccccn2)n1 ZINC000072308344 570527732 /nfs/dbraw/zinc/52/77/32/570527732.db2.gz OVLSDGAQRDYFTL-AVRDEDQJSA-N 2 2 392.572 4.548 50 0 GJAALP CC[N@@H+](Cc1cccc(C(C)=O)c1)C[C@@H]1CCC[NH+](CCc2cccc(F)c2)C1 ZINC000012073792 570604850 /nfs/dbraw/zinc/60/48/50/570604850.db2.gz BWWLSGSZQIRPAK-QHCPKHFHSA-N 2 2 396.550 4.805 50 0 GJAALP CC[N@H+](Cc1cccc(C(C)=O)c1)C[C@@H]1CCC[NH+](CCc2cccc(F)c2)C1 ZINC000012073792 570604852 /nfs/dbraw/zinc/60/48/52/570604852.db2.gz BWWLSGSZQIRPAK-QHCPKHFHSA-N 2 2 396.550 4.805 50 0 GJAALP CC[NH+](Cc1cccc(C(C)=O)c1)C[C@@H]1CCC[N@H+](CCc2cccc(F)c2)C1 ZINC000012073792 570604855 /nfs/dbraw/zinc/60/48/55/570604855.db2.gz BWWLSGSZQIRPAK-QHCPKHFHSA-N 2 2 396.550 4.805 50 0 GJAALP CC[NH+](Cc1cccc(C(C)=O)c1)C[C@@H]1CCC[N@@H+](CCc2cccc(F)c2)C1 ZINC000012073792 570604858 /nfs/dbraw/zinc/60/48/58/570604858.db2.gz BWWLSGSZQIRPAK-QHCPKHFHSA-N 2 2 396.550 4.805 50 0 GJAALP Fc1ccc(CC[C@H]2CCC[N@@H+](C3CC[NH+](Cc4cccnc4)CC3)C2)cc1 ZINC000071767624 570851911 /nfs/dbraw/zinc/85/19/11/570851911.db2.gz YHJFCXOGDKRERO-OAQYLSRUSA-N 2 2 381.539 4.530 50 0 GJAALP Fc1ccc(CC[C@H]2CCC[N@H+](C3CC[NH+](Cc4cccnc4)CC3)C2)cc1 ZINC000071767624 570851914 /nfs/dbraw/zinc/85/19/14/570851914.db2.gz YHJFCXOGDKRERO-OAQYLSRUSA-N 2 2 381.539 4.530 50 0 GJAALP Clc1ccc(-c2n[nH]cc2C[NH2+]C[C@H](c2ccccc2)[NH+]2CCCC2)cc1 ZINC000022925131 570576439 /nfs/dbraw/zinc/57/64/39/570576439.db2.gz FXBCMYPTJCPPHL-OAQYLSRUSA-N 2 2 380.923 4.657 50 0 GJAALP CC(C)[NH+]1CCC([N@@H+]2CCC[C@@H](C(=O)c3ccc4c5c(cccc53)CC4)C2)CC1 ZINC000020454233 207195018 /nfs/dbraw/zinc/19/50/18/207195018.db2.gz QJNQAEIFGNPZTH-OAQYLSRUSA-N 2 2 390.571 4.706 50 0 GJAALP CC(C)[NH+]1CCC([N@H+]2CCC[C@@H](C(=O)c3ccc4c5c(cccc53)CC4)C2)CC1 ZINC000020454233 207195022 /nfs/dbraw/zinc/19/50/22/207195022.db2.gz QJNQAEIFGNPZTH-OAQYLSRUSA-N 2 2 390.571 4.706 50 0 GJAALP Fc1ccc(CC[C@H]2CCC[N@@H+](C3CC[NH+](Cc4ccccn4)CC3)C2)cc1 ZINC000071614303 222186336 /nfs/dbraw/zinc/18/63/36/222186336.db2.gz PFZLRLXPHSFXHE-OAQYLSRUSA-N 2 2 381.539 4.530 50 0 GJAALP Fc1ccc(CC[C@H]2CCC[N@H+](C3CC[NH+](Cc4ccccn4)CC3)C2)cc1 ZINC000071614303 222186337 /nfs/dbraw/zinc/18/63/37/222186337.db2.gz PFZLRLXPHSFXHE-OAQYLSRUSA-N 2 2 381.539 4.530 50 0 GJAALP Cc1oc(-c2ccc(Cl)cc2)nc1C[N@@H+]1CCCC[C@H]1CCn1cc[nH+]c1 ZINC000023506327 570363969 /nfs/dbraw/zinc/36/39/69/570363969.db2.gz NLWJLBDUMHKTHP-IBGZPJMESA-N 2 2 384.911 4.945 50 0 GJAALP Cc1oc(-c2ccc(Cl)cc2)nc1C[N@H+]1CCCC[C@H]1CCn1cc[nH+]c1 ZINC000023506327 570363970 /nfs/dbraw/zinc/36/39/70/570363970.db2.gz NLWJLBDUMHKTHP-IBGZPJMESA-N 2 2 384.911 4.945 50 0 GJAALP C[C@@H]([NH2+]Cc1ccc(OCc2ccncc2)cc1)c1ccc(-n2cc[nH+]c2)cc1 ZINC000030544913 570490998 /nfs/dbraw/zinc/49/09/98/570490998.db2.gz OTADZWKBIFEFRR-LJQANCHMSA-N 2 2 384.483 4.697 50 0 GJAALP C[C@@H]1C[NH+](C2CC[NH+](Cc3cccc(Oc4ccccc4)c3)CC2)C[C@@H](C)O1 ZINC000019889044 207167878 /nfs/dbraw/zinc/16/78/78/207167878.db2.gz LMMVZOBRCFQJEF-WOJBJXKFSA-N 2 2 380.532 4.553 50 0 GJAALP CC(C)[NH+]1CCC([N@@H+]2CCC[C@H](C(=O)c3ccc4c5c(cccc53)CC4)C2)CC1 ZINC000020454235 207194205 /nfs/dbraw/zinc/19/42/05/207194205.db2.gz QJNQAEIFGNPZTH-NRFANRHFSA-N 2 2 390.571 4.706 50 0 GJAALP CC(C)[NH+]1CCC([N@H+]2CCC[C@H](C(=O)c3ccc4c5c(cccc53)CC4)C2)CC1 ZINC000020454235 207194210 /nfs/dbraw/zinc/19/42/10/207194210.db2.gz QJNQAEIFGNPZTH-NRFANRHFSA-N 2 2 390.571 4.706 50 0 GJAALP CC(=O)c1cc(C[N@H+](C)C[C@@H]2CCC[NH+](CCc3ccccc3C)C2)cs1 ZINC000011662948 221118572 /nfs/dbraw/zinc/11/85/72/221118572.db2.gz CTBKWTZHEZAXQU-FQEVSTJZSA-N 2 2 384.589 4.646 50 0 GJAALP CC(=O)c1cc(C[N@@H+](C)C[C@@H]2CCC[NH+](CCc3ccccc3C)C2)cs1 ZINC000011662948 221118575 /nfs/dbraw/zinc/11/85/75/221118575.db2.gz CTBKWTZHEZAXQU-FQEVSTJZSA-N 2 2 384.589 4.646 50 0 GJAALP CC(=O)c1cc(C[NH+](C)C[C@@H]2CCC[N@H+](CCc3ccccc3C)C2)cs1 ZINC000011662948 221118578 /nfs/dbraw/zinc/11/85/78/221118578.db2.gz CTBKWTZHEZAXQU-FQEVSTJZSA-N 2 2 384.589 4.646 50 0 GJAALP CC(=O)c1cc(C[NH+](C)C[C@@H]2CCC[N@@H+](CCc3ccccc3C)C2)cs1 ZINC000011662948 221118580 /nfs/dbraw/zinc/11/85/80/221118580.db2.gz CTBKWTZHEZAXQU-FQEVSTJZSA-N 2 2 384.589 4.646 50 0 GJAALP Cc1ccc(-n2cc(C[N@@H+](C)C3CC[NH+](C)CC3)c(-c3cccc(C)c3)n2)cc1 ZINC000011720108 221122583 /nfs/dbraw/zinc/12/25/83/221122583.db2.gz BHQIMXYWBJRRIS-UHFFFAOYSA-N 2 2 388.559 4.682 50 0 GJAALP Cc1ccc(-n2cc(C[N@H+](C)C3CC[NH+](C)CC3)c(-c3cccc(C)c3)n2)cc1 ZINC000011720108 221122586 /nfs/dbraw/zinc/12/25/86/221122586.db2.gz BHQIMXYWBJRRIS-UHFFFAOYSA-N 2 2 388.559 4.682 50 0 GJAALP CCC[NH+]1CCC([N@@H+]2CCC[C@H](C(=O)c3ccc4cc(OC)ccc4c3)C2)CC1 ZINC000012706246 570700653 /nfs/dbraw/zinc/70/06/53/570700653.db2.gz UDWOYAXVCGRDPW-QFIPXVFZSA-N 2 2 394.559 4.618 50 0 GJAALP CCC[NH+]1CCC([N@H+]2CCC[C@H](C(=O)c3ccc4cc(OC)ccc4c3)C2)CC1 ZINC000012706246 570700655 /nfs/dbraw/zinc/70/06/55/570700655.db2.gz UDWOYAXVCGRDPW-QFIPXVFZSA-N 2 2 394.559 4.618 50 0 GJAALP C[C@H]([NH2+]Cc1cc(Cl)c2c(c1)OCCCO2)c1ccc(-n2cc[nH+]c2)cc1 ZINC000007985299 221018622 /nfs/dbraw/zinc/01/86/22/221018622.db2.gz QXLKZGAUXWVSTB-HNNXBMFYSA-N 2 2 383.879 4.538 50 0 GJAALP c1ccc(N2CC[NH+](C3CC[NH+](Cc4cccc5ccccc54)CC3)CC2)cc1 ZINC000004703456 570395455 /nfs/dbraw/zinc/39/54/55/570395455.db2.gz LRLAZFFWUMMACV-UHFFFAOYSA-N 2 2 385.555 4.626 50 0 GJAALP Cc1oc(-c2cccc(Oc3ccccc3)c2)nc1C[N@@H+]1CCC[C@H](C[NH3+])C1 ZINC000072411987 208020176 /nfs/dbraw/zinc/02/01/76/208020176.db2.gz XXZUAEFGMGQDCC-GOSISDBHSA-N 2 2 377.488 4.613 50 0 GJAALP Cc1oc(-c2cccc(Oc3ccccc3)c2)nc1C[N@H+]1CCC[C@H](C[NH3+])C1 ZINC000072411987 208020184 /nfs/dbraw/zinc/02/01/84/208020184.db2.gz XXZUAEFGMGQDCC-GOSISDBHSA-N 2 2 377.488 4.613 50 0 GJAALP CC(=O)c1cccc(C[N@H+](C)C[C@H]2CCC[NH+](CCc3ccccc3C)C2)c1 ZINC000011707100 221122488 /nfs/dbraw/zinc/12/24/88/221122488.db2.gz MUQCUIXGWFWQEJ-HSZRJFAPSA-N 2 2 378.560 4.584 50 0 GJAALP CC(=O)c1cccc(C[N@@H+](C)C[C@H]2CCC[NH+](CCc3ccccc3C)C2)c1 ZINC000011707100 221122489 /nfs/dbraw/zinc/12/24/89/221122489.db2.gz MUQCUIXGWFWQEJ-HSZRJFAPSA-N 2 2 378.560 4.584 50 0 GJAALP CC(=O)c1cccc(C[NH+](C)C[C@H]2CCC[N@H+](CCc3ccccc3C)C2)c1 ZINC000011707100 221122493 /nfs/dbraw/zinc/12/24/93/221122493.db2.gz MUQCUIXGWFWQEJ-HSZRJFAPSA-N 2 2 378.560 4.584 50 0 GJAALP CC(=O)c1cccc(C[NH+](C)C[C@H]2CCC[N@@H+](CCc3ccccc3C)C2)c1 ZINC000011707100 221122496 /nfs/dbraw/zinc/12/24/96/221122496.db2.gz MUQCUIXGWFWQEJ-HSZRJFAPSA-N 2 2 378.560 4.584 50 0 GJAALP C[NH+](C)CCNc1[nH+]cnc2c1c(-c1ccccc1)cn2-c1ccccc1Cl ZINC000021798088 207237368 /nfs/dbraw/zinc/23/73/68/207237368.db2.gz ZYKSZLIWVVNJSV-UHFFFAOYSA-N 2 2 391.906 4.714 50 0 GJAALP Cc1ccc(-n2cc(C[N@@H+](C)C3CC[NH+](C)CC3)c(-c3ccc(F)cc3)n2)cc1 ZINC000011818201 221127136 /nfs/dbraw/zinc/12/71/36/221127136.db2.gz LPHBGJQGNMMKGW-UHFFFAOYSA-N 2 2 392.522 4.513 50 0 GJAALP Cc1ccc(-n2cc(C[N@H+](C)C3CC[NH+](C)CC3)c(-c3ccc(F)cc3)n2)cc1 ZINC000011818201 221127138 /nfs/dbraw/zinc/12/71/38/221127138.db2.gz LPHBGJQGNMMKGW-UHFFFAOYSA-N 2 2 392.522 4.513 50 0 GJAALP CC(=O)c1cccc(C[N@@H+]2CC[C@]3(C2)CCC[NH+](Cc2ccc(F)cc2)C3)c1 ZINC000012718626 221220851 /nfs/dbraw/zinc/22/08/51/221220851.db2.gz XKUPIRNRBUHQIQ-XMMPIXPASA-N 2 2 380.507 4.516 50 0 GJAALP CC(=O)c1cccc(C[N@H+]2CC[C@]3(C2)CCC[NH+](Cc2ccc(F)cc2)C3)c1 ZINC000012718626 221220853 /nfs/dbraw/zinc/22/08/53/221220853.db2.gz XKUPIRNRBUHQIQ-XMMPIXPASA-N 2 2 380.507 4.516 50 0 GJAALP CC(=O)c1cccc(C[NH+]2CC[C@]3(C2)CCC[N@H+](Cc2ccc(F)cc2)C3)c1 ZINC000012718626 221220857 /nfs/dbraw/zinc/22/08/57/221220857.db2.gz XKUPIRNRBUHQIQ-XMMPIXPASA-N 2 2 380.507 4.516 50 0 GJAALP CC(=O)c1cccc(C[NH+]2CC[C@]3(C2)CCC[N@@H+](Cc2ccc(F)cc2)C3)c1 ZINC000012718626 221220862 /nfs/dbraw/zinc/22/08/62/221220862.db2.gz XKUPIRNRBUHQIQ-XMMPIXPASA-N 2 2 380.507 4.516 50 0 GJAALP Cc1[nH]cc(-c2c(-c3ccccc3)ncn2C[C@H](c2ccco2)[NH+]2CCCC2)[nH+]1 ZINC000065375961 222127011 /nfs/dbraw/zinc/12/70/11/222127011.db2.gz AUWQNOXANKRNHS-HXUWFJFHSA-N 2 2 387.487 4.679 50 0 GJAALP C[NH+](C)CCNc1[nH+]cnc2c1c(-c1ccccc1)cn2-c1cccc(Cl)c1 ZINC000006871434 570664186 /nfs/dbraw/zinc/66/41/86/570664186.db2.gz VOSMKHIKFORWKM-UHFFFAOYSA-N 2 2 391.906 4.714 50 0 GJAALP Cc1oc(-c2cccc(Oc3ccccc3)c2)nc1C[N@H+](C)CCn1cc[nH+]c1 ZINC000019300456 570974151 /nfs/dbraw/zinc/97/41/51/570974151.db2.gz UXVJIYSHIUVJCX-UHFFFAOYSA-N 2 2 388.471 4.771 50 0 GJAALP Cc1oc(-c2cccc(Oc3ccccc3)c2)nc1C[N@@H+](C)CCn1cc[nH+]c1 ZINC000019300456 570974152 /nfs/dbraw/zinc/97/41/52/570974152.db2.gz UXVJIYSHIUVJCX-UHFFFAOYSA-N 2 2 388.471 4.771 50 0 GJAALP Cc1oc(-c2ccc(-c3ccccc3)cc2)nc1C[N@@H+](C)CCn1cc[nH+]c1C ZINC000012304668 207287984 /nfs/dbraw/zinc/28/79/84/207287984.db2.gz UFKOJYPBAZALQT-UHFFFAOYSA-N 2 2 386.499 4.954 50 0 GJAALP Cc1oc(-c2ccc(-c3ccccc3)cc2)nc1C[N@H+](C)CCn1cc[nH+]c1C ZINC000012304668 207287980 /nfs/dbraw/zinc/28/79/80/207287980.db2.gz UFKOJYPBAZALQT-UHFFFAOYSA-N 2 2 386.499 4.954 50 0 GJAALP C[C@@H]([NH2+]Cc1cccc(OCc2ccccn2)c1)c1ccc(-n2cc[nH+]c2)cc1 ZINC000030544907 207371160 /nfs/dbraw/zinc/37/11/60/207371160.db2.gz XRQJBRYJYPLMMO-LJQANCHMSA-N 2 2 384.483 4.697 50 0 GJAALP CCc1[nH]c(C[N@@H+]2CCC[C@H](C(=O)c3ccc4c5c(cccc53)CC4)C2)c(C)[nH+]1 ZINC000012300764 221177453 /nfs/dbraw/zinc/17/74/53/221177453.db2.gz UUOLLMFJTAWQPY-IBGZPJMESA-N 2 2 387.527 4.627 50 0 GJAALP CCc1[nH]c(C[N@H+]2CCC[C@H](C(=O)c3ccc4c5c(cccc53)CC4)C2)c(C)[nH+]1 ZINC000012300764 221177456 /nfs/dbraw/zinc/17/74/56/221177456.db2.gz UUOLLMFJTAWQPY-IBGZPJMESA-N 2 2 387.527 4.627 50 0 GJAALP CCOc1ccc(-c2cn3c4ccccc4n(CC[NH+](CC)CC)c3[nH+]2)cc1 ZINC000004786104 570405679 /nfs/dbraw/zinc/40/56/79/570405679.db2.gz OXUCLTDEPRIMHY-UHFFFAOYSA-N 2 2 376.504 4.697 50 0 GJAALP CC(=O)c1cccc(C[N@@H+]2CC[C@@]3(C2)CCC[NH+](Cc2ccc(F)cc2)C3)c1 ZINC000012718627 207331062 /nfs/dbraw/zinc/33/10/62/207331062.db2.gz XKUPIRNRBUHQIQ-DEOSSOPVSA-N 2 2 380.507 4.516 50 0 GJAALP CC(=O)c1cccc(C[N@H+]2CC[C@@]3(C2)CCC[NH+](Cc2ccc(F)cc2)C3)c1 ZINC000012718627 207331073 /nfs/dbraw/zinc/33/10/73/207331073.db2.gz XKUPIRNRBUHQIQ-DEOSSOPVSA-N 2 2 380.507 4.516 50 0 GJAALP CC(=O)c1cccc(C[NH+]2CC[C@@]3(C2)CCC[N@H+](Cc2ccc(F)cc2)C3)c1 ZINC000012718627 207331078 /nfs/dbraw/zinc/33/10/78/207331078.db2.gz XKUPIRNRBUHQIQ-DEOSSOPVSA-N 2 2 380.507 4.516 50 0 GJAALP CC(=O)c1cccc(C[NH+]2CC[C@@]3(C2)CCC[N@@H+](Cc2ccc(F)cc2)C3)c1 ZINC000012718627 207331082 /nfs/dbraw/zinc/33/10/82/207331082.db2.gz XKUPIRNRBUHQIQ-DEOSSOPVSA-N 2 2 380.507 4.516 50 0 GJAALP Cc1ccc2[nH+]ccc(N3CCC[C@H](c4[nH+]ccn4Cc4ccncc4)C3)c2c1 ZINC000095528698 136181619 /nfs/dbraw/zinc/18/16/19/136181619.db2.gz SBBAXENZPJVIOW-FQEVSTJZSA-N 2 2 383.499 4.567 50 0 GJAALP CCCCc1[nH+]c2ccccc2c(NC(=O)C[NH2+]C2CCCCC2)c1CCC ZINC000005808088 521257192 /nfs/dbraw/zinc/25/71/92/521257192.db2.gz SDGDDPZBDRPWTI-UHFFFAOYSA-N 2 2 381.564 4.813 50 0 GJAALP c1cn(-c2nc(C[NH+]3CCCCC3)nc3scc(-c4ccccc4)c32)c[nH+]1 ZINC000032533615 570220648 /nfs/dbraw/zinc/22/06/48/570220648.db2.gz VTQSBWCWGGFUAU-UHFFFAOYSA-N 2 2 375.501 4.530 50 0 GJAALP CC[N@@H+]1CC[C@H]([NH+](C)Cc2cc3ccc(SC)cc3nc2Cl)[C@@H](C)C1 ZINC000229848068 570666761 /nfs/dbraw/zinc/66/67/61/570666761.db2.gz PGEKTUCFYIHRFP-LIRRHRJNSA-N 2 2 377.985 4.772 50 0 GJAALP CC[N@H+]1CC[C@H]([NH+](C)Cc2cc3ccc(SC)cc3nc2Cl)[C@@H](C)C1 ZINC000229848068 570666769 /nfs/dbraw/zinc/66/67/69/570666769.db2.gz PGEKTUCFYIHRFP-LIRRHRJNSA-N 2 2 377.985 4.772 50 0 GJAALP CC[NH+]1CC[C@H]([N@H+](C)Cc2cc3ccc(SC)cc3nc2Cl)[C@@H](C)C1 ZINC000229848068 570666773 /nfs/dbraw/zinc/66/67/73/570666773.db2.gz PGEKTUCFYIHRFP-LIRRHRJNSA-N 2 2 377.985 4.772 50 0 GJAALP CC[NH+]1CC[C@H]([N@@H+](C)Cc2cc3ccc(SC)cc3nc2Cl)[C@@H](C)C1 ZINC000229848068 570666777 /nfs/dbraw/zinc/66/67/77/570666777.db2.gz PGEKTUCFYIHRFP-LIRRHRJNSA-N 2 2 377.985 4.772 50 0 GJAALP