smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCC(CC)(C[NH3+])N[C@@H](C)c1ccccc1 ZINC000062151986 168324656 /nfs/dbraw/zinc/32/46/56/168324656.db2.gz FFCYXXDRXVCEJL-LBPRGKRZSA-N 1 3 220.360 2.855 50 0 BFAAHO CC[NH+]1CCC(N[C@@H](C)c2ccccc2)CC1 ZINC000000802056 342693103 /nfs/dbraw/zinc/69/31/03/342693103.db2.gz FCHIXBOAKWKZHI-ZDUSSCGKSA-N 1 3 232.371 2.822 50 0 BFAAHO CCN1CCC[C@H](C[NH2+]C[C@H]2CC=CCC2)C1 ZINC000120519252 350929926 /nfs/dbraw/zinc/92/99/26/350929926.db2.gz QHASYNVYRJRCPZ-LSDHHAIUSA-N 1 3 236.403 2.664 50 0 BFAAHO CCC[NH+](CCC)CC[C@H]1CCCCN1 ZINC000034972533 169148019 /nfs/dbraw/zinc/14/80/19/169148019.db2.gz OMOJDXHBJLPQIJ-CYBMUJFWSA-N 1 3 212.381 2.641 50 0 BFAAHO CCCCN(CCC[NH3+])Cc1ccccc1 ZINC000032919747 385193050 /nfs/dbraw/zinc/19/30/50/385193050.db2.gz HGBNEDDSLZOPLJ-UHFFFAOYSA-N 1 3 220.360 2.638 50 0 BFAAHO C[C@@H]1CCCCN1CCC[NH2+]C1CCCC1 ZINC000019912906 176072283 /nfs/dbraw/zinc/07/22/83/176072283.db2.gz RIISKPJSWRWGHM-CYBMUJFWSA-N 1 3 224.392 2.783 50 0 BFAAHO C1CC[NH+](C2CCN(C3CCCCC3)CC2)C1 ZINC000000317407 342683322 /nfs/dbraw/zinc/68/33/22/342683322.db2.gz MBDMPDVVPFZYRP-UHFFFAOYSA-N 1 3 236.403 2.879 50 0 BFAAHO C1CCN(C2CC[NH+](C3CCCCC3)CC2)C1 ZINC000000317407 342683323 /nfs/dbraw/zinc/68/33/23/342683323.db2.gz MBDMPDVVPFZYRP-UHFFFAOYSA-N 1 3 236.403 2.879 50 0 BFAAHO C[N@H+](CC[C@@H]1CCCCN1)C1CCCCC1 ZINC000034972503 343281874 /nfs/dbraw/zinc/28/18/74/343281874.db2.gz PTKLZJHYEPWSHC-ZDUSSCGKSA-N 1 3 224.392 2.783 50 0 BFAAHO C[N@@H+](CC[C@@H]1CCCCN1)C1CCCCC1 ZINC000034972503 343281875 /nfs/dbraw/zinc/28/18/75/343281875.db2.gz PTKLZJHYEPWSHC-ZDUSSCGKSA-N 1 3 224.392 2.783 50 0 BFAAHO [NH3+]CC1CCN(Cc2ccc(Cl)cc2)CC1 ZINC000011889010 181365147 /nfs/dbraw/zinc/36/51/47/181365147.db2.gz WHVIVCBGEGNBKW-UHFFFAOYSA-N 1 3 238.762 2.511 50 0 BFAAHO CC1(C)CCC[C@@H]1[NH2+][C@@H]1CCN2CCC[C@H]2C1 ZINC000251180700 388745847 /nfs/dbraw/zinc/74/58/47/388745847.db2.gz QTMLNUMBLBWNSJ-RDBSUJKOSA-N 1 3 236.403 2.782 50 0 BFAAHO C(C1CCCCC1)N1CCC[C@]2(CC[NH2+]C2)C1 ZINC000072141616 188306549 /nfs/dbraw/zinc/30/65/49/188306549.db2.gz PNLPASNFZZTOFD-OAHLLOKOSA-N 1 3 236.403 2.642 50 0 BFAAHO CCC[NH+](CCC)CC[C@@H]1CCCCN1 ZINC000034972531 169146758 /nfs/dbraw/zinc/14/67/58/169146758.db2.gz OMOJDXHBJLPQIJ-ZDUSSCGKSA-N 1 3 212.381 2.641 50 0 BFAAHO CC[C@H]1CN(c2cc[nH+]c(C)c2)CCN1C(C)C ZINC000096130435 384437208 /nfs/dbraw/zinc/43/72/08/384437208.db2.gz RJNAZRRMDMWWQX-AWEZNQCLSA-N 1 3 247.386 2.699 50 0 BFAAHO CC/C=C(\C)CN1CCC2(CC[NH2+]CC2)CC1 ZINC000072135216 397976514 /nfs/dbraw/zinc/97/65/14/397976514.db2.gz LEECOMZQUIUTMD-LNKIKWGQSA-N 1 3 236.403 2.808 50 0 BFAAHO C[C@@H](c1ccc(F)cc1)N1CCC(C[NH3+])CC1 ZINC000044511665 176015879 /nfs/dbraw/zinc/01/58/79/176015879.db2.gz YMZPRRPCAKSMHI-NSHDSACASA-N 1 3 236.334 2.557 50 0 BFAAHO CC[N@@H+]1CCC[C@@H]1CNCc1ccccc1C ZINC000022935921 343057014 /nfs/dbraw/zinc/05/70/14/343057014.db2.gz ABSIFLHDOZCSOW-OAHLLOKOSA-N 1 3 232.371 2.569 50 0 BFAAHO CC[N@H+]1CCC[C@@H]1CNCc1ccccc1C ZINC000022935921 343057015 /nfs/dbraw/zinc/05/70/15/343057015.db2.gz ABSIFLHDOZCSOW-OAHLLOKOSA-N 1 3 232.371 2.569 50 0 BFAAHO CCN1CCC[C@@H](C[NH2+]C[C@@H]2CC=CCC2)C1 ZINC000195545001 347460634 /nfs/dbraw/zinc/46/06/34/347460634.db2.gz QHASYNVYRJRCPZ-CABCVRRESA-N 1 3 236.403 2.664 50 0 BFAAHO C[C@H](CC[NH+](C)C)Nc1ccnc2ccccc21 ZINC000049558532 356482283 /nfs/dbraw/zinc/48/22/83/356482283.db2.gz BUDYSZHUUJFKQT-GFCCVEGCSA-N 1 3 243.354 2.987 50 0 BFAAHO c1ccc2c(c1)CNCc1ccccc1C[NH2+]C2 ZINC000000393375 383862131 /nfs/dbraw/zinc/86/21/31/383862131.db2.gz CDMYYIBQLSCGMT-UHFFFAOYSA-N 1 3 238.334 2.580 50 0 BFAAHO CC1CCN(CCC[NH2+]Cc2ccccc2)CC1 ZINC000020146328 168178518 /nfs/dbraw/zinc/17/85/18/168178518.db2.gz UIZFLYUMKVSKKC-UHFFFAOYSA-N 1 3 246.398 2.898 50 0 BFAAHO C[C@H](c1ccc(F)cc1)N1CCC(C[NH3+])CC1 ZINC000044511667 177034148 /nfs/dbraw/zinc/03/41/48/177034148.db2.gz YMZPRRPCAKSMHI-LLVKDONJSA-N 1 3 236.334 2.557 50 0 BFAAHO C[C@H]1C[C@H](C)C[NH+](Cc2ccccc2CN)C1 ZINC000020284066 177358898 /nfs/dbraw/zinc/35/88/98/177358898.db2.gz DFPKKVOOAFAELB-STQMWFEESA-N 1 3 232.371 2.623 50 0 BFAAHO CN(C1CCCCC1)C1C[C@H]2CC[C@@H](C1)[NH2+]2 ZINC000014629109 342882881 /nfs/dbraw/zinc/88/28/81/342882881.db2.gz XLFOFZOBMGBKMZ-ONXXMXGDSA-N 1 3 222.376 2.534 50 0 BFAAHO NCc1ccccc1C[NH+]1CCCCCCC1 ZINC000020265139 342979681 /nfs/dbraw/zinc/97/96/81/342979681.db2.gz AHUYSUJNCQFNES-UHFFFAOYSA-N 1 3 232.371 2.911 50 0 BFAAHO CC[C@@H](C)N(CCC[NH3+])Cc1cccs1 ZINC000032919836 343244600 /nfs/dbraw/zinc/24/46/00/343244600.db2.gz UYBXHGRUMLNCFN-LLVKDONJSA-N 1 3 226.389 2.697 50 0 BFAAHO C(CC1CCCCCC1)[NH2+]C1CCNCC1 ZINC000199297603 345727099 /nfs/dbraw/zinc/72/70/99/345727099.db2.gz YYUYTKKKOIDEGN-UHFFFAOYSA-N 1 3 224.392 2.689 50 0 BFAAHO C[C@@H](NCCC[NH3+])c1cccc2ccccc21 ZINC000037713169 188254765 /nfs/dbraw/zinc/25/47/65/188254765.db2.gz TYZMYZHRTKVUEJ-GFCCVEGCSA-N 1 3 228.339 2.839 50 0 BFAAHO [NH3+]CC1CCN(Cc2ccccc2Cl)CC1 ZINC000002883770 181365476 /nfs/dbraw/zinc/36/54/76/181365476.db2.gz RUSJZUMIGVPPQH-UHFFFAOYSA-N 1 3 238.762 2.511 50 0 BFAAHO NCc1cccc(C[NH+]2CCCCCCC2)c1 ZINC000020265136 384607309 /nfs/dbraw/zinc/60/73/09/384607309.db2.gz NIPCPNZNRIYZBR-UHFFFAOYSA-N 1 3 232.371 2.911 50 0 BFAAHO CC[C@H](C)[NH+]1CCC(N2CCCCC2)CC1 ZINC000004129576 171317309 /nfs/dbraw/zinc/31/73/09/171317309.db2.gz AYVCPNHNBINYTP-ZDUSSCGKSA-N 1 3 224.392 2.735 50 0 BFAAHO C[C@H]1CCCCN1CCC[NH2+]C1CCCC1 ZINC000019912907 177074926 /nfs/dbraw/zinc/07/49/26/177074926.db2.gz RIISKPJSWRWGHM-ZDUSSCGKSA-N 1 3 224.392 2.783 50 0 BFAAHO CN(C)Cc1ccc(-c2ccccc2C[NH3+])cc1 ZINC000015544681 342897858 /nfs/dbraw/zinc/89/78/58/342897858.db2.gz HKNWTQBRDQXKPW-UHFFFAOYSA-N 1 3 240.350 2.874 50 0 BFAAHO CN(C)Cc1ccc([C@H]2CCCC[NH2+]2)cc1 ZINC000019087956 342941411 /nfs/dbraw/zinc/94/14/11/342941411.db2.gz LKYXWYHLHCVKNO-CQSZACIVSA-N 1 3 218.344 2.563 50 0 BFAAHO CCN1CCC[C@@H](C[NH2+]C[C@H]2CC=CCC2)C1 ZINC000120519416 350929744 /nfs/dbraw/zinc/92/97/44/350929744.db2.gz QHASYNVYRJRCPZ-GJZGRUSLSA-N 1 3 236.403 2.664 50 0 BFAAHO Cc1ccsc1CN(C)C1CC[NH+](C)CC1 ZINC000000236641 356357354 /nfs/dbraw/zinc/35/73/54/356357354.db2.gz CPAMYMZJEGQTJO-UHFFFAOYSA-N 1 3 238.400 2.583 50 0 BFAAHO CN(C)Cc1ccc([C@@H]2CCCC[NH2+]2)cc1 ZINC000019087953 172501403 /nfs/dbraw/zinc/50/14/03/172501403.db2.gz LKYXWYHLHCVKNO-AWEZNQCLSA-N 1 3 218.344 2.563 50 0 BFAAHO CN(C)Cc1ccccc1[C@@H]1CCCC[NH2+]1 ZINC000004234862 342744967 /nfs/dbraw/zinc/74/49/67/342744967.db2.gz CJBNGRDOGNMGFQ-AWEZNQCLSA-N 1 3 218.344 2.563 50 0 BFAAHO [NH3+][C@@H](CCN1CCCCC1)c1ccccc1 ZINC000002538805 342723417 /nfs/dbraw/zinc/72/34/17/342723417.db2.gz AQRWYAQXDIBCCU-AWEZNQCLSA-N 1 3 218.344 2.562 50 0 BFAAHO CCN(Cc1ccccc1)C[C@@H]1CCC[NH2+]C1 ZINC000020270220 342979430 /nfs/dbraw/zinc/97/94/30/342979430.db2.gz XVMDVZQLPOVYQP-OAHLLOKOSA-N 1 3 232.371 2.508 50 0 BFAAHO C(C1CCCCC1)N1CCC[C@@]2(CC[NH2+]C2)C1 ZINC000072141618 187276919 /nfs/dbraw/zinc/27/69/19/187276919.db2.gz PNLPASNFZZTOFD-HNNXBMFYSA-N 1 3 236.403 2.642 50 0 BFAAHO CCN1CCC[C@H](C[NH2+]C[C@@H]2CC=CCC2)C1 ZINC000195545002 361701843 /nfs/dbraw/zinc/70/18/43/361701843.db2.gz QHASYNVYRJRCPZ-HUUCEWRRSA-N 1 3 236.403 2.664 50 0 BFAAHO [NH3+]CC1CCN(Cc2cccc(Cl)c2)CC1 ZINC000011889006 181365037 /nfs/dbraw/zinc/36/50/37/181365037.db2.gz MYSKYKSEXUWHLM-UHFFFAOYSA-N 1 3 238.762 2.511 50 0 BFAAHO CCCN(Cc1ccccc1)C[C@H]1CCC[NH2+]C1 ZINC000132295592 169176646 /nfs/dbraw/zinc/17/66/46/169176646.db2.gz ACJCBEPQNIHMRH-INIZCTEOSA-N 1 3 246.398 2.898 50 0 BFAAHO CCC[N@@H+](Cc1ccccc1)C[C@H]1CCCNC1 ZINC000132295592 169176649 /nfs/dbraw/zinc/17/66/49/169176649.db2.gz ACJCBEPQNIHMRH-INIZCTEOSA-N 1 3 246.398 2.898 50 0 BFAAHO CCC[N@H+](Cc1ccccc1)C[C@H]1CCCNC1 ZINC000132295592 169176651 /nfs/dbraw/zinc/17/66/51/169176651.db2.gz ACJCBEPQNIHMRH-INIZCTEOSA-N 1 3 246.398 2.898 50 0 BFAAHO CN1CCC[C@@H]1CC[NH2+]C1CCCCCC1 ZINC000004985713 173027681 /nfs/dbraw/zinc/02/76/81/173027681.db2.gz BQRISDKXWFCCJB-CQSZACIVSA-N 1 3 224.392 2.783 50 0 BFAAHO C(CN1CCC2(CCC2)C1)C[NH+]1CCCCC1 ZINC000097103364 491125097 /nfs/dbraw/zinc/12/50/97/491125097.db2.gz FGSDGVZIRNYRNL-UHFFFAOYSA-N 1 3 236.403 2.738 50 0 BFAAHO CCCCN1CC2CC(C1)C[NH+](CCCC)C2 ZINC000001997876 383944283 /nfs/dbraw/zinc/94/42/83/383944283.db2.gz QEZOCSVNNUPJPG-UHFFFAOYSA-N 1 3 238.419 2.840 50 0 BFAAHO C[C@@H]1CCCC[N@@H+]1Cc1ccccc1CN ZINC000021952182 176073003 /nfs/dbraw/zinc/07/30/03/176073003.db2.gz RNFKVHRDFQMOCR-GFCCVEGCSA-N 1 3 218.344 2.520 50 0 BFAAHO C[C@@H]1CCCC[N@H+]1Cc1ccccc1CN ZINC000021952182 176073005 /nfs/dbraw/zinc/07/30/05/176073005.db2.gz RNFKVHRDFQMOCR-GFCCVEGCSA-N 1 3 218.344 2.520 50 0 BFAAHO C[C@H]1CCCC[N@@H+]1Cc1ccccc1CN ZINC000021952184 177076830 /nfs/dbraw/zinc/07/68/30/177076830.db2.gz RNFKVHRDFQMOCR-LBPRGKRZSA-N 1 3 218.344 2.520 50 0 BFAAHO C[C@H]1CCCC[N@H+]1Cc1ccccc1CN ZINC000021952184 177076831 /nfs/dbraw/zinc/07/68/31/177076831.db2.gz RNFKVHRDFQMOCR-LBPRGKRZSA-N 1 3 218.344 2.520 50 0 BFAAHO [NH3+][C@H](CCN1CCCCC1)c1ccccc1 ZINC000012357654 342849798 /nfs/dbraw/zinc/84/97/98/342849798.db2.gz AQRWYAQXDIBCCU-CQSZACIVSA-N 1 3 218.344 2.562 50 0 BFAAHO C[N@H+](CC[C@H]1CCCCN1)C1CCCCC1 ZINC000034972504 343281882 /nfs/dbraw/zinc/28/18/82/343281882.db2.gz PTKLZJHYEPWSHC-CYBMUJFWSA-N 1 3 224.392 2.783 50 0 BFAAHO C[N@@H+](CC[C@H]1CCCCN1)C1CCCCC1 ZINC000034972504 343281883 /nfs/dbraw/zinc/28/18/83/343281883.db2.gz PTKLZJHYEPWSHC-CYBMUJFWSA-N 1 3 224.392 2.783 50 0 BFAAHO C[C@@H]1C[C@H](C)[C@H](CN)[C@H](C2CCCCC2)[NH2+]1 ZINC000757216137 582560668 /nfs/dbraw/zinc/56/06/68/582560668.db2.gz XYBJZRPJUJXPHN-XCCSTKFXSA-N 1 3 224.392 2.528 50 0 BFAAHO C[C@@H]1C[C@H](C)[C@@H](CN)[C@H](C2CCCCC2)[NH2+]1 ZINC000757216135 586440648 /nfs/dbraw/zinc/44/06/48/586440648.db2.gz XYBJZRPJUJXPHN-UNJBNNCHSA-N 1 3 224.392 2.528 50 0 BFAAHO C1=CC[C@H](CN2CCC([NH+]3CCCC3)CC2)CC1 ZINC000020994858 343001682 /nfs/dbraw/zinc/00/16/82/343001682.db2.gz VIJZKYQCMHJDAQ-HNNXBMFYSA-N 1 3 248.414 2.903 50 0 BFAAHO C1=CC[C@H](C[NH+]2CCC(N3CCCC3)CC2)CC1 ZINC000020994858 343001686 /nfs/dbraw/zinc/00/16/86/343001686.db2.gz VIJZKYQCMHJDAQ-HNNXBMFYSA-N 1 3 248.414 2.903 50 0 BFAAHO C1=CC[C@@H](CN2CCC([NH+]3CCCC3)CC2)CC1 ZINC000020994861 343001693 /nfs/dbraw/zinc/00/16/93/343001693.db2.gz VIJZKYQCMHJDAQ-OAHLLOKOSA-N 1 3 248.414 2.903 50 0 BFAAHO C1=CC[C@@H](C[NH+]2CCC(N3CCCC3)CC2)CC1 ZINC000020994861 343001695 /nfs/dbraw/zinc/00/16/95/343001695.db2.gz VIJZKYQCMHJDAQ-OAHLLOKOSA-N 1 3 248.414 2.903 50 0 BFAAHO [NH3+]C1C[C@H]2CCC[C@@H](C1)N2Cc1ccccc1 ZINC000012506015 181345210 /nfs/dbraw/zinc/34/52/10/181345210.db2.gz UWEVJKJUENNRQT-GOOCMWNKSA-N 1 3 230.355 2.531 50 0 BFAAHO c1ccc(C[NH2+]CCCN2CCCCC2)cc1 ZINC000020128843 388406442 /nfs/dbraw/zinc/40/64/42/388406442.db2.gz KXENVEDQXIFHNM-UHFFFAOYSA-N 1 3 232.371 2.652 50 0 BFAAHO C[C@@H]1C[C@H](C)[C@H](CN)[C@@H](C2CCCCC2)[NH2+]1 ZINC000757216136 582560846 /nfs/dbraw/zinc/56/08/46/582560846.db2.gz XYBJZRPJUJXPHN-UZGDPCLZSA-N 1 3 224.392 2.528 50 0 BFAAHO CN(C)Cc1ccccc1[C@H]1CCCCC[NH2+]1 ZINC000004234908 342744969 /nfs/dbraw/zinc/74/49/69/342744969.db2.gz LDSMIZOJFSCJMT-OAHLLOKOSA-N 1 3 232.371 2.953 50 0 BFAAHO CC[N@@H+]1CCC[C@H]1CNCc1ccccc1C ZINC000022935923 343056903 /nfs/dbraw/zinc/05/69/03/343056903.db2.gz ABSIFLHDOZCSOW-HNNXBMFYSA-N 1 3 232.371 2.569 50 0 BFAAHO CC[N@H+]1CCC[C@H]1CNCc1ccccc1C ZINC000022935923 343056904 /nfs/dbraw/zinc/05/69/04/343056904.db2.gz ABSIFLHDOZCSOW-HNNXBMFYSA-N 1 3 232.371 2.569 50 0 BFAAHO C(=C/C[NH+]1CCCCC1)\CN1CCCCC1 ZINC000001842984 166226128 /nfs/dbraw/zinc/22/61/28/166226128.db2.gz GGMZNKPVYRGGPT-BQYQJAHWSA-N 1 3 222.376 2.514 50 0 BFAAHO CCCN1CCC([NH2+]Cc2ccccc2)CC1 ZINC000019886012 169187907 /nfs/dbraw/zinc/18/79/07/169187907.db2.gz QSJXFJNMZMPGPJ-UHFFFAOYSA-N 1 3 232.371 2.651 50 0 BFAAHO CC[N@H+](C[C@@H]1CCCNC1)C1CCCCC1 ZINC000019435640 384521224 /nfs/dbraw/zinc/52/12/24/384521224.db2.gz PHFCZQZHJYWZDT-CYBMUJFWSA-N 1 3 224.392 2.641 50 0 BFAAHO CC[N@@H+](C[C@@H]1CCCNC1)C1CCCCC1 ZINC000019435640 384521231 /nfs/dbraw/zinc/52/12/31/384521231.db2.gz PHFCZQZHJYWZDT-CYBMUJFWSA-N 1 3 224.392 2.641 50 0 BFAAHO C[C@@H]1C[C@H](C)C[N@@H+](Cc2ccccc2CN)C1 ZINC000020284060 177314735 /nfs/dbraw/zinc/31/47/35/177314735.db2.gz DFPKKVOOAFAELB-BETUJISGSA-N 1 3 232.371 2.623 50 0 BFAAHO C[C@@H]1C[C@H](C)C[N@H+](Cc2ccccc2CN)C1 ZINC000020284060 177314736 /nfs/dbraw/zinc/31/47/36/177314736.db2.gz DFPKKVOOAFAELB-BETUJISGSA-N 1 3 232.371 2.623 50 0 BFAAHO CC(C)c1ccc(CNC2CC[NH+](C)CC2)cc1 ZINC000037248606 361779241 /nfs/dbraw/zinc/77/92/41/361779241.db2.gz MECBJLGGZOUDHV-UHFFFAOYSA-N 1 3 246.398 2.994 50 0 BFAAHO CC[C@@H](C)[NH+]1CCC(N2CCCCC2)CC1 ZINC000004129575 398328581 /nfs/dbraw/zinc/32/85/81/398328581.db2.gz AYVCPNHNBINYTP-CYBMUJFWSA-N 1 3 224.392 2.735 50 0 BFAAHO CCN(Cc1ccccc1)C[C@H]1CCC[NH2+]C1 ZINC000020270221 342979537 /nfs/dbraw/zinc/97/95/37/342979537.db2.gz XVMDVZQLPOVYQP-HNNXBMFYSA-N 1 3 232.371 2.508 50 0 BFAAHO C1CCC([NH+]2CCC(N3CCCCC3)CC2)C1 ZINC000000245374 188099827 /nfs/dbraw/zinc/09/98/27/188099827.db2.gz ZNGCVWLNUBTCFK-UHFFFAOYSA-N 1 3 236.403 2.879 50 0 BFAAHO CC[N@H+](C[C@H]1CCCNC1)C1CCCCC1 ZINC000019435642 384522274 /nfs/dbraw/zinc/52/22/74/384522274.db2.gz PHFCZQZHJYWZDT-ZDUSSCGKSA-N 1 3 224.392 2.641 50 0 BFAAHO CC[N@@H+](C[C@H]1CCCNC1)C1CCCCC1 ZINC000019435642 384522276 /nfs/dbraw/zinc/52/22/76/384522276.db2.gz PHFCZQZHJYWZDT-ZDUSSCGKSA-N 1 3 224.392 2.641 50 0 BFAAHO CC[C@H](C)N(CCC[NH3+])Cc1cccs1 ZINC000032919838 171313337 /nfs/dbraw/zinc/31/33/37/171313337.db2.gz UYBXHGRUMLNCFN-NSHDSACASA-N 1 3 226.389 2.697 50 0 BFAAHO CC[C@@H](C)[NH+]1CCC(N2CCC(C)CC2)CC1 ZINC000004745814 342751507 /nfs/dbraw/zinc/75/15/07/342751507.db2.gz NYRMETGDANWFFF-CQSZACIVSA-N 1 3 238.419 2.981 50 0 BFAAHO c1csc(C[NH2+]CCCN2CCCCC2)c1 ZINC000020128727 342970611 /nfs/dbraw/zinc/97/06/11/342970611.db2.gz ZHGNXNYMMQBMPE-UHFFFAOYSA-N 1 3 238.400 2.714 50 0 BFAAHO CC1(C)CCC[C@@H]1[NH2+][C@H]1CCN2CCC[C@@H]2C1 ZINC000089919262 344263351 /nfs/dbraw/zinc/26/33/51/344263351.db2.gz QTMLNUMBLBWNSJ-MJBXVCDLSA-N 1 3 236.403 2.782 50 0 BFAAHO C[C@@H](CC[NH+](C)C)Nc1ccnc2ccccc21 ZINC000049558531 356482096 /nfs/dbraw/zinc/48/20/96/356482096.db2.gz BUDYSZHUUJFKQT-LBPRGKRZSA-N 1 3 243.354 2.987 50 0 BFAAHO CCCN(Cc1ccccc1)C[C@@H]1CCC[NH2+]C1 ZINC000132295368 169177525 /nfs/dbraw/zinc/17/75/25/169177525.db2.gz ACJCBEPQNIHMRH-MRXNPFEDSA-N 1 3 246.398 2.898 50 0 BFAAHO CCC[N@@H+](Cc1ccccc1)C[C@@H]1CCCNC1 ZINC000132295368 169177526 /nfs/dbraw/zinc/17/75/26/169177526.db2.gz ACJCBEPQNIHMRH-MRXNPFEDSA-N 1 3 246.398 2.898 50 0 BFAAHO CCC[N@H+](Cc1ccccc1)C[C@@H]1CCCNC1 ZINC000132295368 169177528 /nfs/dbraw/zinc/17/75/28/169177528.db2.gz ACJCBEPQNIHMRH-MRXNPFEDSA-N 1 3 246.398 2.898 50 0 BFAAHO CC[C@H]1CCCC[N@@H+]1CC[C@H]1CCCCN1 ZINC000248022170 384582501 /nfs/dbraw/zinc/58/25/01/384582501.db2.gz JPRFWBGCRQMGHE-KGLIPLIRSA-N 1 3 224.392 2.783 50 0 BFAAHO CC[C@H]1CCCC[N@H+]1CC[C@H]1CCCCN1 ZINC000248022170 384582513 /nfs/dbraw/zinc/58/25/13/384582513.db2.gz JPRFWBGCRQMGHE-KGLIPLIRSA-N 1 3 224.392 2.783 50 0 BFAAHO CC[C@H]1CCCCN1CC[C@H]1CCCC[NH2+]1 ZINC000248022170 384582521 /nfs/dbraw/zinc/58/25/21/384582521.db2.gz JPRFWBGCRQMGHE-KGLIPLIRSA-N 1 3 224.392 2.783 50 0 BFAAHO CC[C@H](C)[NH+]1CCC(N2CCC(C)CC2)CC1 ZINC000004745816 171317344 /nfs/dbraw/zinc/31/73/44/171317344.db2.gz NYRMETGDANWFFF-AWEZNQCLSA-N 1 3 238.419 2.981 50 0 BFAAHO CN(C)Cc1ccccc1[C@H]1CCCC[NH2+]1 ZINC000004234863 342744784 /nfs/dbraw/zinc/74/47/84/342744784.db2.gz CJBNGRDOGNMGFQ-CQSZACIVSA-N 1 3 218.344 2.563 50 0 BFAAHO CC[C@@H]1CCCC[N@@H+]1CC[C@H]1CCCCN1 ZINC000248022172 345015236 /nfs/dbraw/zinc/01/52/36/345015236.db2.gz JPRFWBGCRQMGHE-ZIAGYGMSSA-N 1 3 224.392 2.783 50 0 BFAAHO CC[C@@H]1CCCC[N@H+]1CC[C@H]1CCCCN1 ZINC000248022172 345015238 /nfs/dbraw/zinc/01/52/38/345015238.db2.gz JPRFWBGCRQMGHE-ZIAGYGMSSA-N 1 3 224.392 2.783 50 0 BFAAHO CC[C@@H]1CCCCN1CC[C@H]1CCCC[NH2+]1 ZINC000248022172 345015241 /nfs/dbraw/zinc/01/52/41/345015241.db2.gz JPRFWBGCRQMGHE-ZIAGYGMSSA-N 1 3 224.392 2.783 50 0 BFAAHO Cc1ccc2nc(C)cc(NCC[NH+](C)C)c2c1 ZINC000000120816 178975627 /nfs/dbraw/zinc/97/56/27/178975627.db2.gz GLYWBGGSWFLAOF-UHFFFAOYSA-N 1 3 243.354 2.825 50 0 BFAAHO c1ccc(C[N@@H+]2CCCCC23CCNCC3)cc1 ZINC000059099618 183397208 /nfs/dbraw/zinc/39/72/08/183397208.db2.gz QKKQOABRVDBFKQ-UHFFFAOYSA-N 1 3 244.382 2.795 50 0 BFAAHO c1ccc(C[N@H+]2CCCCC23CCNCC3)cc1 ZINC000059099618 183397209 /nfs/dbraw/zinc/39/72/09/183397209.db2.gz QKKQOABRVDBFKQ-UHFFFAOYSA-N 1 3 244.382 2.795 50 0 BFAAHO c1ccc(CN2CCCCC23CC[NH2+]CC3)cc1 ZINC000059099618 183397210 /nfs/dbraw/zinc/39/72/10/183397210.db2.gz QKKQOABRVDBFKQ-UHFFFAOYSA-N 1 3 244.382 2.795 50 0 BFAAHO NCc1cccc(C[NH+]2CCCCCC2)c1 ZINC000006677786 384162463 /nfs/dbraw/zinc/16/24/63/384162463.db2.gz SUTMDIQABALFGJ-UHFFFAOYSA-N 1 3 218.344 2.521 50 0 BFAAHO CC[C@@H]1CN(c2cc[nH+]c(C)c2)CCN1C(C)C ZINC000096130434 384436925 /nfs/dbraw/zinc/43/69/25/384436925.db2.gz RJNAZRRMDMWWQX-CQSZACIVSA-N 1 3 247.386 2.699 50 0 BFAAHO C[C@H](NCCC[NH3+])c1cccc2ccccc21 ZINC000037713168 176844830 /nfs/dbraw/zinc/84/48/30/176844830.db2.gz TYZMYZHRTKVUEJ-LBPRGKRZSA-N 1 3 228.339 2.839 50 0 BFAAHO CC1(C)CCC[C@@H]1[NH2+][C@H]1CCN2CCC[C@H]2C1 ZINC000251180696 388746154 /nfs/dbraw/zinc/74/61/54/388746154.db2.gz QTMLNUMBLBWNSJ-IHRRRGAJSA-N 1 3 236.403 2.782 50 0 BFAAHO C[C@@H]1C[C@@H](C)C[NH+](Cc2ccccc2CN)C1 ZINC000020284057 176361467 /nfs/dbraw/zinc/36/14/67/176361467.db2.gz DFPKKVOOAFAELB-CHWSQXEVSA-N 1 3 232.371 2.623 50 0 BFAAHO CCC(CC)(C[NH3+])N[C@H](C)c1ccccc1 ZINC000062151988 168323912 /nfs/dbraw/zinc/32/39/12/168323912.db2.gz FFCYXXDRXVCEJL-GFCCVEGCSA-N 1 3 220.360 2.855 50 0 BFAAHO CCC(CC)CN1CCC([NH2+]C(C)C)CC1 ZINC000097032319 168350521 /nfs/dbraw/zinc/35/05/21/168350521.db2.gz GVLOVQDSGXYCMN-UHFFFAOYSA-N 1 3 226.408 2.885 50 0 BFAAHO CC[NH+]1CCC(N[C@H](C)c2ccccc2)CC1 ZINC000000802057 342693100 /nfs/dbraw/zinc/69/31/00/342693100.db2.gz FCHIXBOAKWKZHI-CYBMUJFWSA-N 1 3 232.371 2.822 50 0 BFAAHO CN(C)Cc1ccccc1[C@@H]1CCCCC[NH2+]1 ZINC000004234907 342744932 /nfs/dbraw/zinc/74/49/32/342744932.db2.gz LDSMIZOJFSCJMT-HNNXBMFYSA-N 1 3 232.371 2.953 50 0 BFAAHO CC[C@H]1CCCC[N@@H+]1CC[C@@H]1CCCCN1 ZINC000020180480 342974838 /nfs/dbraw/zinc/97/48/38/342974838.db2.gz JPRFWBGCRQMGHE-KBPBESRZSA-N 1 3 224.392 2.783 50 0 BFAAHO CC[C@H]1CCCC[N@H+]1CC[C@@H]1CCCCN1 ZINC000020180480 342974839 /nfs/dbraw/zinc/97/48/39/342974839.db2.gz JPRFWBGCRQMGHE-KBPBESRZSA-N 1 3 224.392 2.783 50 0 BFAAHO CC[C@H]1CCCCN1CC[C@@H]1CCCC[NH2+]1 ZINC000020180480 342974841 /nfs/dbraw/zinc/97/48/41/342974841.db2.gz JPRFWBGCRQMGHE-KBPBESRZSA-N 1 3 224.392 2.783 50 0 BFAAHO CC[C@@H]1CCCC[N@@H+]1CC[C@@H]1CCCCN1 ZINC000020180478 342974911 /nfs/dbraw/zinc/97/49/11/342974911.db2.gz JPRFWBGCRQMGHE-UONOGXRCSA-N 1 3 224.392 2.783 50 0 BFAAHO CC[C@@H]1CCCC[N@H+]1CC[C@@H]1CCCCN1 ZINC000020180478 342974912 /nfs/dbraw/zinc/97/49/12/342974912.db2.gz JPRFWBGCRQMGHE-UONOGXRCSA-N 1 3 224.392 2.783 50 0 BFAAHO CC[C@@H]1CCCCN1CC[C@@H]1CCCC[NH2+]1 ZINC000020180478 342974914 /nfs/dbraw/zinc/97/49/14/342974914.db2.gz JPRFWBGCRQMGHE-UONOGXRCSA-N 1 3 224.392 2.783 50 0 BFAAHO NCc1ccccc1C[NH+]1CCCCCC1 ZINC000020284053 342980170 /nfs/dbraw/zinc/98/01/70/342980170.db2.gz ZCAYBUPHLOBUEQ-UHFFFAOYSA-N 1 3 218.344 2.521 50 0 BFAAHO CC1(C)CCC[C@@H]1[NH2+][C@@H]1CCN2CCC[C@@H]2C1 ZINC000089919260 344263302 /nfs/dbraw/zinc/26/33/02/344263302.db2.gz QTMLNUMBLBWNSJ-MCIONIFRSA-N 1 3 236.403 2.782 50 0 BFAAHO CCCC[NH2+]C1CC(C)(C)NC(C)(C)C1 ZINC000005821318 384131730 /nfs/dbraw/zinc/13/17/30/384131730.db2.gz FDAKZQLBIFPGSV-UHFFFAOYSA-N 1 3 212.381 2.685 50 0 BFAAHO CN1CCC[C@H]1CC[NH2+]C1CCCCCC1 ZINC000000276978 173054787 /nfs/dbraw/zinc/05/47/87/173054787.db2.gz BQRISDKXWFCCJB-AWEZNQCLSA-N 1 3 224.392 2.783 50 0 BFAAHO C[C@@H]1C[C@H](C)[C@@H](CN)[C@@H](C2CCCCC2)[NH2+]1 ZINC000757216125 586440803 /nfs/dbraw/zinc/44/08/03/586440803.db2.gz XYBJZRPJUJXPHN-OIMNJJJWSA-N 1 3 224.392 2.528 50 0 BFAAHO