smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name c1ccc(CN2C[C@@H]3CCC[C@H]([NH2+]CCc4cccnc4)[C@H]3C2)cc1 ZINC000248389637 1028880406 /nfs/dbraw/zinc/88/04/06/1028880406.db2.gz AYCGRFPNHSLLSC-FKBYEOEOSA-N 1 3 335.495 3.514 10 0 EHAEHO CN1CCC[C@H]1CC[N@@H+]1CCC[C@H](c2nc(-c3ccccc3)c[nH]2)C1 ZINC000128598063 1027454364 /nfs/dbraw/zinc/45/43/64/1027454364.db2.gz NONKGHULTPLZNR-OALUTQOASA-N 1 3 338.499 3.740 10 0 EHAEHO CN1CCC[C@H]1CC[N@H+]1CCC[C@H](c2nc(-c3ccccc3)c[nH]2)C1 ZINC000128598063 1027454377 /nfs/dbraw/zinc/45/43/77/1027454377.db2.gz NONKGHULTPLZNR-OALUTQOASA-N 1 3 338.499 3.740 10 0 EHAEHO CC[NH+]1CCC([C@@H](C)NCc2cc(F)ccc2Br)CC1 ZINC000038039073 202092386 /nfs/dbraw/zinc/09/23/86/202092386.db2.gz WCPNCXKUXWOUAR-GFCCVEGCSA-N 1 3 343.284 3.798 10 0 EHAEHO c1ccc(CN2C[C@@H]3CCC[C@@H]([NH2+]CCc4ccccn4)[C@@H]3C2)cc1 ZINC000248407589 1028893573 /nfs/dbraw/zinc/89/35/73/1028893573.db2.gz UKYFTXAHOJTORY-KSEOMHKRSA-N 1 3 335.495 3.514 10 0 EHAEHO CCC[NH+]1CCC(CNCc2ccc(CSC(F)F)o2)CC1 ZINC000105446320 1135947962 /nfs/dbraw/zinc/94/79/62/1135947962.db2.gz KAJHFPLNKSKKAV-UHFFFAOYSA-N 1 3 332.460 3.947 10 0 EHAEHO Cc1c[nH+]ccc1N1CCCN(Cc2ccnc3ccccc23)CC1 ZINC000065387016 563959361 /nfs/dbraw/zinc/95/93/61/563959361.db2.gz NYMGDDMDXNBQTG-UHFFFAOYSA-N 1 3 332.451 3.651 10 0 EHAEHO C[C@@H](c1ccccc1Cl)N1CCCC[C@@H]([NH+]2CCN(C)CC2)C1 ZINC000246490552 1028652852 /nfs/dbraw/zinc/65/28/52/1028652852.db2.gz GQXYZVYFUHDJDE-DLBZAZTESA-N 1 3 335.923 3.503 10 0 EHAEHO C[C@H](c1cccc(Cl)c1)N1CCCC[C@@H]([NH+]2CCN(C)CC2)C1 ZINC000245413235 1028706173 /nfs/dbraw/zinc/70/61/73/1028706173.db2.gz BFDHPUGJERBBHR-VQIMIIECSA-N 1 3 335.923 3.503 10 0 EHAEHO c1ccc(CN2C[C@@H]3CCC[C@H]([NH2+]CCc4ccccn4)[C@H]3C2)cc1 ZINC000248407587 1028896104 /nfs/dbraw/zinc/89/61/04/1028896104.db2.gz UKYFTXAHOJTORY-BVSLBCMMSA-N 1 3 335.495 3.514 10 0 EHAEHO Cc1cccc2c1ncc(C)c2N1CCC([C@@H]2OCCC[C@@H]2[NH3+])CC1 ZINC000333626017 1138313351 /nfs/dbraw/zinc/31/33/51/1138313351.db2.gz FVEUHKUOAFVUFY-RXVVDRJESA-N 1 3 339.483 3.574 10 0 EHAEHO COc1ccc2c(c1)[nH+]ccc2N1CCN(Cc2ccccc2)CC1 ZINC000040175339 537019686 /nfs/dbraw/zinc/01/96/86/537019686.db2.gz NTXDNRNQQXAWFV-UHFFFAOYSA-N 1 3 333.435 3.566 10 0 EHAEHO C[C@H](c1ccccc1Cl)N1CCCC[C@H]([NH+]2CCN(C)CC2)C1 ZINC000179305532 1031765753 /nfs/dbraw/zinc/76/57/53/1031765753.db2.gz GQXYZVYFUHDJDE-SJORKVTESA-N 1 3 335.923 3.503 10 0 EHAEHO C[NH2+][C@H](CCN(C)[C@@H]1CCSC1)c1ccc(Br)cc1 ZINC000053939603 214205605 /nfs/dbraw/zinc/20/56/05/214205605.db2.gz WCPZLOMDAOWUQO-HUUCEWRRSA-N 1 3 343.334 3.537 10 0 EHAEHO C[N@@H+]1CC[C@@H](C2CCN(Cc3c[nH]nc3C3CCCCC3)CC2)C1 ZINC000012317778 564033913 /nfs/dbraw/zinc/03/39/13/564033913.db2.gz BHFXDGKCVAMRBP-GOSISDBHSA-N 1 3 330.520 3.621 10 0 EHAEHO C[N@H+]1CC[C@@H](C2CCN(Cc3c[nH]nc3C3CCCCC3)CC2)C1 ZINC000012317778 564033914 /nfs/dbraw/zinc/03/39/14/564033914.db2.gz BHFXDGKCVAMRBP-GOSISDBHSA-N 1 3 330.520 3.621 10 0 EHAEHO C[N@H+]1[C@@H]2CC[C@H]1CC(CNCc1ccc(Br)cc1F)C2 ZINC000038019160 202086374 /nfs/dbraw/zinc/08/63/74/202086374.db2.gz BFZFXFWTXVSZKF-PHTAMDTFSA-N 1 3 341.268 3.551 10 0 EHAEHO C[N@@H+]1[C@@H]2CC[C@H]1CC(CNCc1ccc(Br)cc1F)C2 ZINC000038019160 202086375 /nfs/dbraw/zinc/08/63/75/202086375.db2.gz BFZFXFWTXVSZKF-PHTAMDTFSA-N 1 3 341.268 3.551 10 0 EHAEHO COc1cc(CNC[C@@H]2CCC[N@H+](C)[C@@H]2c2cccs2)ccc1O ZINC000245731089 1029185191 /nfs/dbraw/zinc/18/51/91/1029185191.db2.gz QEBUADMETZKBIE-KXBFYZLASA-N 1 3 346.496 3.635 10 0 EHAEHO COc1cc(CNC[C@@H]2CCC[N@@H+](C)[C@@H]2c2cccs2)ccc1O ZINC000245731089 1029185202 /nfs/dbraw/zinc/18/52/02/1029185202.db2.gz QEBUADMETZKBIE-KXBFYZLASA-N 1 3 346.496 3.635 10 0 EHAEHO c1ccc(CN2CCC[C@H]3C[N@H+](CCc4ccncc4)CC[C@H]32)cc1 ZINC000248183644 1028858053 /nfs/dbraw/zinc/85/80/53/1028858053.db2.gz WWMPTANBNOGKJX-FCHUYYIVSA-N 1 3 335.495 3.611 10 0 EHAEHO c1ccc(CN2CCC[C@H]3C[N@@H+](CCc4ccncc4)CC[C@H]32)cc1 ZINC000248183644 1028858072 /nfs/dbraw/zinc/85/80/72/1028858072.db2.gz WWMPTANBNOGKJX-FCHUYYIVSA-N 1 3 335.495 3.611 10 0 EHAEHO C[C@H](c1cccc(Cl)c1)N1CCCC[C@H]([NH+]2CCN(C)CC2)C1 ZINC000174890659 1031286367 /nfs/dbraw/zinc/28/63/67/1031286367.db2.gz BFDHPUGJERBBHR-APWZRJJASA-N 1 3 335.923 3.503 10 0 EHAEHO C[C@H](NCC1C[C@H]2CC[C@@H](C1)[N@H+]2C)c1ccccc1Br ZINC000038018940 202087348 /nfs/dbraw/zinc/08/73/48/202087348.db2.gz VAGPCRBMJJBUJB-AVOUXACISA-N 1 3 337.305 3.973 10 0 EHAEHO C[C@H](NCC1C[C@H]2CC[C@@H](C1)[N@@H+]2C)c1ccccc1Br ZINC000038018940 202087349 /nfs/dbraw/zinc/08/73/49/202087349.db2.gz VAGPCRBMJJBUJB-AVOUXACISA-N 1 3 337.305 3.973 10 0 EHAEHO CCN(CC)Cc1cc([C@H](C)[NH2+][C@@H]2C[C@H]3OCCC[C@@H]23)ccc1OC ZINC000251661623 1029142236 /nfs/dbraw/zinc/14/22/36/1029142236.db2.gz IBHQEZCTYLVLKZ-XJRBWHPUSA-N 1 3 346.515 3.755 10 0 EHAEHO CCCOc1c(Cl)cc(Cl)cc1CNCC1CC[NH2+]CC1 ZINC000020967928 212193786 /nfs/dbraw/zinc/19/37/86/212193786.db2.gz UENOFVMIIHJIRI-UHFFFAOYSA-N 1 3 331.287 3.871 10 0 EHAEHO O[C@H](C[C@@H]1CCCCCN1CCC[NH+]1CCCC1)c1cccs1 ZINC000119373741 1032918645 /nfs/dbraw/zinc/91/86/45/1032918645.db2.gz OHLXWYWQZFWMHP-ZWKOTPCHSA-N 1 3 336.545 3.902 10 0 EHAEHO C[C@H](c1ccccc1Cl)N1CCCC[C@@H]([NH+]2CCN(C)CC2)C1 ZINC000246490563 1028652716 /nfs/dbraw/zinc/65/27/16/1028652716.db2.gz GQXYZVYFUHDJDE-IAGOWNOFSA-N 1 3 335.923 3.503 10 0 EHAEHO CC[NH+]1CCC([C@H](C)NCc2cc(F)ccc2Br)CC1 ZINC000038039074 213195709 /nfs/dbraw/zinc/19/57/09/213195709.db2.gz WCPNCXKUXWOUAR-LBPRGKRZSA-N 1 3 343.284 3.798 10 0 EHAEHO CCN(CC)Cc1cc([C@H](C)[NH2+][C@@H]2C[C@@H]3OCCC[C@H]23)ccc1OC ZINC000251661627 1029142293 /nfs/dbraw/zinc/14/22/93/1029142293.db2.gz IBHQEZCTYLVLKZ-ZRRCRCOKSA-N 1 3 346.515 3.755 10 0 EHAEHO Cc1ccc(-c2nc(CCN[C@@H]3C[C@H](C)[N@@H+](C)C[C@H]3C)co2)cc1 ZINC000246945150 1028716329 /nfs/dbraw/zinc/71/63/29/1028716329.db2.gz HXSAFJMVVZJNAN-JTDSTZFVSA-N 1 3 327.472 3.511 10 0 EHAEHO Cc1ccc(-c2nc(CCN[C@@H]3C[C@H](C)[N@H+](C)C[C@H]3C)co2)cc1 ZINC000246945150 1028716338 /nfs/dbraw/zinc/71/63/38/1028716338.db2.gz HXSAFJMVVZJNAN-JTDSTZFVSA-N 1 3 327.472 3.511 10 0 EHAEHO CN1CCC[C@H]1CC[N@@H+]1CCC[C@@H](c2nc(-c3ccccc3)c[nH]2)C1 ZINC000245607602 1028917598 /nfs/dbraw/zinc/91/75/98/1028917598.db2.gz NONKGHULTPLZNR-MOPGFXCFSA-N 1 3 338.499 3.740 10 0 EHAEHO CN1CCC[C@H]1CC[N@H+]1CCC[C@@H](c2nc(-c3ccccc3)c[nH]2)C1 ZINC000245607602 1028917610 /nfs/dbraw/zinc/91/76/10/1028917610.db2.gz NONKGHULTPLZNR-MOPGFXCFSA-N 1 3 338.499 3.740 10 0 EHAEHO C[C@@H](c1cccc(Cl)c1)N1CCCC[C@@H]([NH+]2CCN(C)CC2)C1 ZINC000245413234 1028706243 /nfs/dbraw/zinc/70/62/43/1028706243.db2.gz BFDHPUGJERBBHR-QFBILLFUSA-N 1 3 335.923 3.503 10 0 EHAEHO C[NH+](C)Cc1ccccc1CNCc1cc(Br)cs1 ZINC000020307115 212117620 /nfs/dbraw/zinc/11/76/20/212117620.db2.gz PDEGSFIVOSMTCA-UHFFFAOYSA-N 1 3 339.302 3.862 10 0 EHAEHO O[C@@H](C[C@@H]1CCCCCN1CCC[NH+]1CCCC1)c1cccs1 ZINC000119373862 1032917631 /nfs/dbraw/zinc/91/76/31/1032917631.db2.gz OHLXWYWQZFWMHP-ROUUACIJSA-N 1 3 336.545 3.902 10 0 EHAEHO c1ccc(CN2C[C@@H]3CCC[C@@H]([NH2+]CCc4ccccn4)[C@H]3C2)cc1 ZINC000248407588 1028894544 /nfs/dbraw/zinc/89/45/44/1028894544.db2.gz UKYFTXAHOJTORY-ILWGZMRPSA-N 1 3 335.495 3.514 10 0 EHAEHO C[C@@H](NCC1C[C@H]2CC[C@@H](C1)[N@H+]2C)c1ccccc1Br ZINC000038018941 213191733 /nfs/dbraw/zinc/19/17/33/213191733.db2.gz VAGPCRBMJJBUJB-FFHGMXDLSA-N 1 3 337.305 3.973 10 0 EHAEHO C[C@@H](NCC1C[C@H]2CC[C@@H](C1)[N@@H+]2C)c1ccccc1Br ZINC000038018941 213191735 /nfs/dbraw/zinc/19/17/35/213191735.db2.gz VAGPCRBMJJBUJB-FFHGMXDLSA-N 1 3 337.305 3.973 10 0 EHAEHO C[C@@H](N[C@@H](C)C1CC[NH+](C)CC1)c1ccccc1Br ZINC000036945386 213127085 /nfs/dbraw/zinc/12/70/85/213127085.db2.gz PCNRFPVXOAZTCE-QWHCGFSZSA-N 1 3 325.294 3.830 10 0 EHAEHO CN1CCC[C@@H]1CC[N@@H+]1CCC[C@H](c2nc(-c3ccccc3)c[nH]2)C1 ZINC000128597842 1027454840 /nfs/dbraw/zinc/45/48/40/1027454840.db2.gz NONKGHULTPLZNR-RBUKOAKNSA-N 1 3 338.499 3.740 10 0 EHAEHO CN1CCC[C@@H]1CC[N@H+]1CCC[C@H](c2nc(-c3ccccc3)c[nH]2)C1 ZINC000128597842 1027454847 /nfs/dbraw/zinc/45/48/47/1027454847.db2.gz NONKGHULTPLZNR-RBUKOAKNSA-N 1 3 338.499 3.740 10 0 EHAEHO c1ccc(CN2C[C@@H]3CCC[C@@H]([NH2+]CCc4cccnc4)[C@H]3C2)cc1 ZINC000248389635 1028880891 /nfs/dbraw/zinc/88/08/91/1028880891.db2.gz AYCGRFPNHSLLSC-FDFHNCONSA-N 1 3 335.495 3.514 10 0 EHAEHO c1[nH]c([C@@H]2CCC[N@@H+](CCCN3CCCC3)C2)nc1-c1ccccc1 ZINC000119962358 1037917030 /nfs/dbraw/zinc/91/70/30/1037917030.db2.gz FARYGHPLTZUTKU-LJQANCHMSA-N 1 3 338.499 3.742 10 0 EHAEHO c1[nH]c([C@@H]2CCC[N@H+](CCCN3CCCC3)C2)nc1-c1ccccc1 ZINC000119962358 1037917045 /nfs/dbraw/zinc/91/70/45/1037917045.db2.gz FARYGHPLTZUTKU-LJQANCHMSA-N 1 3 338.499 3.742 10 0 EHAEHO c1ccc(CN2C[C@@H]3CCC[C@@H]([NH2+]CCc4cccnc4)[C@@H]3C2)cc1 ZINC000248389632 1028881132 /nfs/dbraw/zinc/88/11/32/1028881132.db2.gz AYCGRFPNHSLLSC-BHDDXSALSA-N 1 3 335.495 3.514 10 0 EHAEHO CCc1ccc2nccc(N3CCC([C@H]4OCCC[C@H]4[NH3+])CC3)c2c1 ZINC000333496437 1138296967 /nfs/dbraw/zinc/29/69/67/1138296967.db2.gz DWZXFUILPSSCGV-WIYYLYMNSA-N 1 3 339.483 3.520 10 0 EHAEHO Cc1cccc2c1ncc(C)c2N1CCC([C@@H]2OCCC[C@H]2[NH3+])CC1 ZINC000333626016 1138313373 /nfs/dbraw/zinc/31/33/73/1138313373.db2.gz FVEUHKUOAFVUFY-NQIIRXRSSA-N 1 3 339.483 3.574 10 0 EHAEHO C[NH2+][C@@H](CCN1CCCC[C@@H]1C)c1ccc(Br)cc1 ZINC000053937589 214205899 /nfs/dbraw/zinc/20/58/99/214205899.db2.gz VJCXXUHOMGFBSR-BBRMVZONSA-N 1 3 325.294 3.974 10 0 EHAEHO CCN(CC)Cc1cc([C@H](C)[NH2+][C@@H]2C[C@@H]3OCCC[C@@H]23)ccc1OC ZINC000251661618 1029143243 /nfs/dbraw/zinc/14/32/43/1029143243.db2.gz IBHQEZCTYLVLKZ-RMYQPGKMSA-N 1 3 346.515 3.755 10 0 EHAEHO CCCOc1c(Cl)cc(C[NH2+]CCCN(C)C)cc1OCC ZINC000020968137 212193183 /nfs/dbraw/zinc/19/31/83/212193183.db2.gz NFWLYCLHRIVORL-UHFFFAOYSA-N 1 3 328.884 3.569 10 0 EHAEHO C[NH2+][C@H](CCN1CCC(C)CC1)c1ccc(Br)cc1 ZINC000053937329 214205376 /nfs/dbraw/zinc/20/53/76/214205376.db2.gz CVHLQUQCNQHWNN-MRXNPFEDSA-N 1 3 325.294 3.832 10 0 EHAEHO C[NH+](C)CCNc1cc(N2CCCCC2)nc2ccc(Cl)cc21 ZINC000253495239 244004792 /nfs/dbraw/zinc/00/47/92/244004792.db2.gz OYFLQJCBWNWLOK-UHFFFAOYSA-N 1 3 332.879 3.852 10 0 EHAEHO C[C@@H](c1ccccc1Cl)N1CCCC[C@H]([NH+]2CCN(C)CC2)C1 ZINC000179305522 1031764726 /nfs/dbraw/zinc/76/47/26/1031764726.db2.gz GQXYZVYFUHDJDE-IRXDYDNUSA-N 1 3 335.923 3.503 10 0 EHAEHO CC(C)C[NH+]1CCC([C@H]2CCN(Cc3cnn(C(C)C)c3)C2)CC1 ZINC000011840824 211254341 /nfs/dbraw/zinc/25/43/41/211254341.db2.gz LZRNKAQLPRXRQT-FQEVSTJZSA-N 1 3 332.536 3.654 10 0 EHAEHO COc1cc(CNC[C@@H]2CCC[N@H+](C)[C@H]2c2cccs2)ccc1O ZINC000180148032 1031861108 /nfs/dbraw/zinc/86/11/08/1031861108.db2.gz QEBUADMETZKBIE-HNAYVOBHSA-N 1 3 346.496 3.635 10 0 EHAEHO COc1cc(CNC[C@@H]2CCC[N@@H+](C)[C@H]2c2cccs2)ccc1O ZINC000180148032 1031861120 /nfs/dbraw/zinc/86/11/20/1031861120.db2.gz QEBUADMETZKBIE-HNAYVOBHSA-N 1 3 346.496 3.635 10 0 EHAEHO COc1ccc2[nH]cc(C3CC[NH+](CCCN4CCCC4)CC3)c2c1 ZINC000193479031 1036689036 /nfs/dbraw/zinc/68/90/36/1036689036.db2.gz PZVWNNAKJHXJIO-UHFFFAOYSA-N 1 3 341.499 3.842 10 0 EHAEHO c1ccc(CN2CCC[C@@H]3C[N@H+](CCc4ccncc4)CC[C@H]32)cc1 ZINC000248183645 1028859463 /nfs/dbraw/zinc/85/94/63/1028859463.db2.gz WWMPTANBNOGKJX-FGZHOGPDSA-N 1 3 335.495 3.611 10 0 EHAEHO c1ccc(CN2CCC[C@@H]3C[N@@H+](CCc4ccncc4)CC[C@H]32)cc1 ZINC000248183645 1028859477 /nfs/dbraw/zinc/85/94/77/1028859477.db2.gz WWMPTANBNOGKJX-FGZHOGPDSA-N 1 3 335.495 3.611 10 0 EHAEHO CCc1ccc2nccc(N3CCC([C@@H]4OCCC[C@H]4[NH3+])CC3)c2c1 ZINC000333496431 1138296807 /nfs/dbraw/zinc/29/68/07/1138296807.db2.gz DWZXFUILPSSCGV-NQIIRXRSSA-N 1 3 339.483 3.520 10 0 EHAEHO Cc1cccc2c1ncc(C)c2N1CCC([C@H]2OCCC[C@@H]2[NH3+])CC1 ZINC000333626014 1138313262 /nfs/dbraw/zinc/31/32/62/1138313262.db2.gz FVEUHKUOAFVUFY-GHTZIAJQSA-N 1 3 339.483 3.574 10 0 EHAEHO COc1cc(CNC[C@H]2CCC[N@H+](C)[C@@H]2c2cccs2)ccc1O ZINC000245731088 1029186234 /nfs/dbraw/zinc/18/62/34/1029186234.db2.gz QEBUADMETZKBIE-BEFAXECRSA-N 1 3 346.496 3.635 10 0 EHAEHO COc1cc(CNC[C@H]2CCC[N@@H+](C)[C@@H]2c2cccs2)ccc1O ZINC000245731088 1029186241 /nfs/dbraw/zinc/18/62/41/1029186241.db2.gz QEBUADMETZKBIE-BEFAXECRSA-N 1 3 346.496 3.635 10 0 EHAEHO CCN(CC)Cc1cc([C@H](C)[NH2+][C@@H]2C[C@H]3OCCC[C@H]23)ccc1OC ZINC000187297638 1035808243 /nfs/dbraw/zinc/80/82/43/1035808243.db2.gz IBHQEZCTYLVLKZ-BQBKMSKFSA-N 1 3 346.515 3.755 10 0 EHAEHO c1[nH]c([C@H]2CCC[N@@H+](CCCN3CCCC3)C2)nc1-c1ccccc1 ZINC000119962517 1037917496 /nfs/dbraw/zinc/91/74/96/1037917496.db2.gz FARYGHPLTZUTKU-IBGZPJMESA-N 1 3 338.499 3.742 10 0 EHAEHO c1[nH]c([C@H]2CCC[N@H+](CCCN3CCCC3)C2)nc1-c1ccccc1 ZINC000119962517 1037917507 /nfs/dbraw/zinc/91/75/07/1037917507.db2.gz FARYGHPLTZUTKU-IBGZPJMESA-N 1 3 338.499 3.742 10 0 EHAEHO Cc1ccc(-c2nc(CCN[C@@H]3C[C@@H](C)[N@@H+](C)C[C@H]3C)co2)cc1 ZINC000246945128 1028715552 /nfs/dbraw/zinc/71/55/52/1028715552.db2.gz HXSAFJMVVZJNAN-GPMSIDNRSA-N 1 3 327.472 3.511 10 0 EHAEHO Cc1ccc(-c2nc(CCN[C@@H]3C[C@@H](C)[N@H+](C)C[C@H]3C)co2)cc1 ZINC000246945128 1028715554 /nfs/dbraw/zinc/71/55/54/1028715554.db2.gz HXSAFJMVVZJNAN-GPMSIDNRSA-N 1 3 327.472 3.511 10 0 EHAEHO C[C@@H]1CC([NH2+]C[C@@H]2CCCCN(Cc3ccccc3)C2)C[C@@H](C)O1 ZINC000377330461 1037562640 /nfs/dbraw/zinc/56/26/40/1037562640.db2.gz NLELRHCYVNGTBH-GGPKGHCWSA-N 1 3 330.516 3.834 10 0 EHAEHO C[C@@H]1CC([NH2+]C[C@H]2CCCCN(Cc3ccccc3)C2)C[C@@H](C)O1 ZINC000377330465 1037563406 /nfs/dbraw/zinc/56/34/06/1037563406.db2.gz NLELRHCYVNGTBH-QWFCFKBJSA-N 1 3 330.516 3.834 10 0 EHAEHO COc1cc(C[N@@H+]2CC[C@H]3[C@@H](CCCN3C3CC3)C2)ccc1SC ZINC000246497363 1028631672 /nfs/dbraw/zinc/63/16/72/1028631672.db2.gz HKUABMWXJMNKKO-WMZOPIPTSA-N 1 3 346.540 3.866 10 0 EHAEHO COc1cc(C[N@H+]2CC[C@H]3[C@@H](CCCN3C3CC3)C2)ccc1SC ZINC000246497363 1028631682 /nfs/dbraw/zinc/63/16/82/1028631682.db2.gz HKUABMWXJMNKKO-WMZOPIPTSA-N 1 3 346.540 3.866 10 0 EHAEHO CN(CCC[C@H]1CCCC[NH2+]1)Cc1csc(Br)c1 ZINC000050953593 214073637 /nfs/dbraw/zinc/07/36/37/214073637.db2.gz YNAURRXYRQUXIX-CYBMUJFWSA-N 1 3 331.323 3.865 10 0 EHAEHO C[NH2+][C@@H](CCN1CCC[C@@H](C)C1)c1ccc(Br)cc1 ZINC000053937829 214206606 /nfs/dbraw/zinc/20/66/06/214206606.db2.gz DUFGGKYVXYVXKS-CJNGLKHVSA-N 1 3 325.294 3.832 10 0 EHAEHO C[C@@H](N[C@@H](C)c1ccccc1Br)C1CC[NH+](C)CC1 ZINC000036945387 213127326 /nfs/dbraw/zinc/12/73/26/213127326.db2.gz PCNRFPVXOAZTCE-OLZOCXBDSA-N 1 3 325.294 3.830 10 0 EHAEHO O[C@H](C[C@H]1CCCCCN1CCC[NH+]1CCCC1)c1cccs1 ZINC000119373985 1032918413 /nfs/dbraw/zinc/91/84/13/1032918413.db2.gz OHLXWYWQZFWMHP-QZTJIDSGSA-N 1 3 336.545 3.902 10 0 EHAEHO C[NH2+][C@@H](CCN(C)[C@@H]1CCSC1)c1ccc(Br)cc1 ZINC000053939602 214205796 /nfs/dbraw/zinc/20/57/96/214205796.db2.gz WCPZLOMDAOWUQO-CABCVRRESA-N 1 3 343.334 3.537 10 0 EHAEHO C[N@H+]1[C@@H]2CC[C@H]1CC(CNCc1cc(Br)ccc1F)C2 ZINC000038019123 213191059 /nfs/dbraw/zinc/19/10/59/213191059.db2.gz HMPNNVCJQFEWNO-PHTAMDTFSA-N 1 3 341.268 3.551 10 0 EHAEHO C[N@@H+]1[C@@H]2CC[C@H]1CC(CNCc1cc(Br)ccc1F)C2 ZINC000038019123 213191062 /nfs/dbraw/zinc/19/10/62/213191062.db2.gz HMPNNVCJQFEWNO-PHTAMDTFSA-N 1 3 341.268 3.551 10 0 EHAEHO CCN1CC[C@@H](C[NH2+]C2CC(c3cccc(Br)c3)C2)C1 ZINC000037644374 521710426 /nfs/dbraw/zinc/71/04/26/521710426.db2.gz WSRRWGXJEWIFNU-KTAKPFMOSA-N 1 3 337.305 3.627 10 0 EHAEHO C[N@@H+]1CC[C@H](C2CCN(Cc3c[nH]nc3C3CCCCC3)CC2)C1 ZINC000012317779 211343188 /nfs/dbraw/zinc/34/31/88/211343188.db2.gz BHFXDGKCVAMRBP-SFHVURJKSA-N 1 3 330.520 3.621 10 0 EHAEHO C[N@H+]1CC[C@H](C2CCN(Cc3c[nH]nc3C3CCCCC3)CC2)C1 ZINC000012317779 211343194 /nfs/dbraw/zinc/34/31/94/211343194.db2.gz BHFXDGKCVAMRBP-SFHVURJKSA-N 1 3 330.520 3.621 10 0 EHAEHO CCC1CCN(CC[C@H]([NH3+])c2cccc(Br)c2)CC1 ZINC000053971969 214207648 /nfs/dbraw/zinc/20/76/48/214207648.db2.gz LVQHCILSMVEFLF-INIZCTEOSA-N 1 3 325.294 3.961 10 0 EHAEHO Cn1cc(C[N@@H+]2CC[C@]3(C2)CCCN(CC2CC2)C3)c2ccccc21 ZINC000012307715 211341839 /nfs/dbraw/zinc/34/18/39/211341839.db2.gz BHOAVKRLPHRBSU-JOCHJYFZSA-N 1 3 337.511 3.876 10 0 EHAEHO Cn1cc(C[N@H+]2CC[C@]3(C2)CCCN(CC2CC2)C3)c2ccccc21 ZINC000012307715 211341842 /nfs/dbraw/zinc/34/18/42/211341842.db2.gz BHOAVKRLPHRBSU-JOCHJYFZSA-N 1 3 337.511 3.876 10 0 EHAEHO CN1CCC[C@@H]1CC[N@@H+]1CCC[C@@H](c2nc(-c3ccccc3)c[nH]2)C1 ZINC000245607606 1028918110 /nfs/dbraw/zinc/91/81/10/1028918110.db2.gz NONKGHULTPLZNR-RTBURBONSA-N 1 3 338.499 3.740 10 0 EHAEHO CN1CCC[C@@H]1CC[N@H+]1CCC[C@@H](c2nc(-c3ccccc3)c[nH]2)C1 ZINC000245607606 1028918126 /nfs/dbraw/zinc/91/81/26/1028918126.db2.gz NONKGHULTPLZNR-RTBURBONSA-N 1 3 338.499 3.740 10 0 EHAEHO CCc1nc2ccccc2n1C1CC[NH+](CCCN2CCCC2)CC1 ZINC000180961730 1031929617 /nfs/dbraw/zinc/92/96/17/1031929617.db2.gz IEJKNAYXEKFUHM-UHFFFAOYSA-N 1 3 340.515 3.722 10 0 EHAEHO CCc1ccc2nccc(N3CCC([C@@H]4OCCC[C@@H]4[NH3+])CC3)c2c1 ZINC000333496433 1138296860 /nfs/dbraw/zinc/29/68/60/1138296860.db2.gz DWZXFUILPSSCGV-RXVVDRJESA-N 1 3 339.483 3.520 10 0 EHAEHO C[C@@H](c1cccc(Cl)c1)N1CCCC[C@H]([NH+]2CCN(C)CC2)C1 ZINC000174890641 1031287004 /nfs/dbraw/zinc/28/70/04/1031287004.db2.gz BFDHPUGJERBBHR-LPHOPBHVSA-N 1 3 335.923 3.503 10 0 EHAEHO c1cncc(CN2CCC([C@H]3CC[N@@H+](CC4CCCC4)C3)CC2)c1 ZINC000012303956 211339669 /nfs/dbraw/zinc/33/96/69/211339669.db2.gz KNRNSQYLIVAZQH-NRFANRHFSA-N 1 3 327.516 3.806 10 0 EHAEHO c1cncc(CN2CCC([C@H]3CC[N@H+](CC4CCCC4)C3)CC2)c1 ZINC000012303956 211339674 /nfs/dbraw/zinc/33/96/74/211339674.db2.gz KNRNSQYLIVAZQH-NRFANRHFSA-N 1 3 327.516 3.806 10 0 EHAEHO C[NH+](C)Cc1ccccc1CNCc1ccc(Br)s1 ZINC000020128654 212103816 /nfs/dbraw/zinc/10/38/16/212103816.db2.gz KCGFHZHGUMXRID-UHFFFAOYSA-N 1 3 339.302 3.862 10 0 EHAEHO COc1cc(C[N@@H+]2CC[C@@H]3[C@@H](CCCN3C3CC3)C2)ccc1SC ZINC000246497351 1028629937 /nfs/dbraw/zinc/62/99/37/1028629937.db2.gz HKUABMWXJMNKKO-FUHWJXTLSA-N 1 3 346.540 3.866 10 0 EHAEHO COc1cc(C[N@H+]2CC[C@@H]3[C@@H](CCCN3C3CC3)C2)ccc1SC ZINC000246497351 1028629954 /nfs/dbraw/zinc/62/99/54/1028629954.db2.gz HKUABMWXJMNKKO-FUHWJXTLSA-N 1 3 346.540 3.866 10 0 EHAEHO C[C@H](N[C@@H](C)C1CC[NH+](C)CC1)c1ccccc1Br ZINC000036945385 213127721 /nfs/dbraw/zinc/12/77/21/213127721.db2.gz PCNRFPVXOAZTCE-STQMWFEESA-N 1 3 325.294 3.830 10 0 EHAEHO c1cncc(CN2CCC([C@@H]3CC[N@@H+](C4CCCCC4)C3)CC2)c1 ZINC000012434929 211380628 /nfs/dbraw/zinc/38/06/28/211380628.db2.gz OJUWARCYHBNGDB-HXUWFJFHSA-N 1 3 327.516 3.948 10 0 EHAEHO c1cncc(CN2CCC([C@@H]3CC[N@H+](C4CCCCC4)C3)CC2)c1 ZINC000012434929 211380630 /nfs/dbraw/zinc/38/06/30/211380630.db2.gz OJUWARCYHBNGDB-HXUWFJFHSA-N 1 3 327.516 3.948 10 0 EHAEHO COc1ccc2[nH+]ccc(N3CCN(Cc4ccccc4)CC3)c2c1 ZINC000040175340 132399196 /nfs/dbraw/zinc/39/91/96/132399196.db2.gz FJQMHENJGJWRKN-UHFFFAOYSA-N 1 3 333.435 3.566 10 0 EHAEHO CC[NH2+][C@H](CCN(CC)C1CC1)c1cccc(Br)c1 ZINC000053939041 214206315 /nfs/dbraw/zinc/20/63/15/214206315.db2.gz RKAWBEQORBQQEA-MRXNPFEDSA-N 1 3 325.294 3.974 10 0 EHAEHO C[NH2+][C@@H](CCN1CCC(C)CC1)c1ccc(Br)cc1 ZINC000053937327 214206550 /nfs/dbraw/zinc/20/65/50/214206550.db2.gz CVHLQUQCNQHWNN-INIZCTEOSA-N 1 3 325.294 3.832 10 0 EHAEHO c1cncc(CN2CCC([C@H]3CC[N@@H+](C4CCCCC4)C3)CC2)c1 ZINC000012434930 211379217 /nfs/dbraw/zinc/37/92/17/211379217.db2.gz OJUWARCYHBNGDB-FQEVSTJZSA-N 1 3 327.516 3.948 10 0 EHAEHO c1cncc(CN2CCC([C@H]3CC[N@H+](C4CCCCC4)C3)CC2)c1 ZINC000012434930 211379220 /nfs/dbraw/zinc/37/92/20/211379220.db2.gz OJUWARCYHBNGDB-FQEVSTJZSA-N 1 3 327.516 3.948 10 0 EHAEHO CC[NH2+][C@@H](CCN(CC)C1CC1)c1cccc(Br)c1 ZINC000053939039 214205344 /nfs/dbraw/zinc/20/53/44/214205344.db2.gz RKAWBEQORBQQEA-INIZCTEOSA-N 1 3 325.294 3.974 10 0 EHAEHO CCN1CCC[C@H]([C@@H](C)[NH2+]Cc2ccc(Br)s2)C1 ZINC000038018426 213190548 /nfs/dbraw/zinc/19/05/48/213190548.db2.gz GCMDRSNUXZUSKP-NEPJUHHUSA-N 1 3 331.323 3.721 10 0 EHAEHO O[C@@H](C[C@H]1CCCCCN1CCC[NH+]1CCCC1)c1cccs1 ZINC000119374121 1032917319 /nfs/dbraw/zinc/91/73/19/1032917319.db2.gz OHLXWYWQZFWMHP-MSOLQXFVSA-N 1 3 336.545 3.902 10 0 EHAEHO CCc1ccc2nccc(N3CCC([C@H]4OCCC[C@@H]4[NH3+])CC3)c2c1 ZINC000333496430 1138296926 /nfs/dbraw/zinc/29/69/26/1138296926.db2.gz DWZXFUILPSSCGV-GHTZIAJQSA-N 1 3 339.483 3.520 10 0 EHAEHO CC(C)C[NH+]1CCC([C@@H]2CCN(Cc3cnn(C(C)C)c3)C2)CC1 ZINC000011840822 211253770 /nfs/dbraw/zinc/25/37/70/211253770.db2.gz LZRNKAQLPRXRQT-HXUWFJFHSA-N 1 3 332.536 3.654 10 0 EHAEHO Cc1cccc2c1ncc(C)c2N1CCC([C@H]2OCCC[C@H]2[NH3+])CC1 ZINC000333626018 1138313268 /nfs/dbraw/zinc/31/32/68/1138313268.db2.gz FVEUHKUOAFVUFY-WIYYLYMNSA-N 1 3 339.483 3.574 10 0 EHAEHO CC[NH2+][C@H](CCN1CCC[C@@H]1C)c1cccc(Br)c1 ZINC000053936856 214205551 /nfs/dbraw/zinc/20/55/51/214205551.db2.gz XLCSPFWDYJUTKZ-XJKSGUPXSA-N 1 3 325.294 3.974 10 0 EHAEHO CCN1CCC[C@@H]([C@@H](C)[NH2+]Cc2ccc(Br)s2)C1 ZINC000038018427 213189953 /nfs/dbraw/zinc/18/99/53/213189953.db2.gz GCMDRSNUXZUSKP-VXGBXAGGSA-N 1 3 331.323 3.721 10 0 EHAEHO Cn1cc(C[N@@H+]2CC[C@@]3(C2)CCCN(CC2CC2)C3)c2ccccc21 ZINC000012307716 211341763 /nfs/dbraw/zinc/34/17/63/211341763.db2.gz BHOAVKRLPHRBSU-QFIPXVFZSA-N 1 3 337.511 3.876 10 0 EHAEHO Cn1cc(C[N@H+]2CC[C@@]3(C2)CCCN(CC2CC2)C3)c2ccccc21 ZINC000012307716 211341767 /nfs/dbraw/zinc/34/17/67/211341767.db2.gz BHOAVKRLPHRBSU-QFIPXVFZSA-N 1 3 337.511 3.876 10 0 EHAEHO COc1cc(CNC[C@H]2CCC[N@H+](C)[C@H]2c2cccs2)ccc1O ZINC000180148011 1031862155 /nfs/dbraw/zinc/86/21/55/1031862155.db2.gz QEBUADMETZKBIE-DNVCBOLYSA-N 1 3 346.496 3.635 10 0 EHAEHO COc1cc(CNC[C@H]2CCC[N@@H+](C)[C@H]2c2cccs2)ccc1O ZINC000180148011 1031862173 /nfs/dbraw/zinc/86/21/73/1031862173.db2.gz QEBUADMETZKBIE-DNVCBOLYSA-N 1 3 346.496 3.635 10 0 EHAEHO CC[NH2+][C@@H](CCN1CCC[C@@H]1C)c1cccc(Br)c1 ZINC000053936854 214205631 /nfs/dbraw/zinc/20/56/31/214205631.db2.gz XLCSPFWDYJUTKZ-BBRMVZONSA-N 1 3 325.294 3.974 10 0 EHAEHO CCC1CCN(CC[C@@H]([NH3+])c2cccc(Br)c2)CC1 ZINC000053971970 214207456 /nfs/dbraw/zinc/20/74/56/214207456.db2.gz LVQHCILSMVEFLF-MRXNPFEDSA-N 1 3 325.294 3.961 10 0 EHAEHO CCN1CC[C@H](C[NH2+]C2CC(c3cccc(Br)c3)C2)C1 ZINC000037644373 521717245 /nfs/dbraw/zinc/71/72/45/521717245.db2.gz WSRRWGXJEWIFNU-BZOOQXSSSA-N 1 3 337.305 3.627 10 0 EHAEHO