smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cn1c2ccccc2[n+]2c1c(C#N)c(NCc1ccco1)c1ccccc12 ZINC000001653905 204016727 /nfs/dbraw/zinc/01/67/27/204016727.db2.gz MNORSAAYUUXCOJ-UHFFFAOYSA-O 1 0 353.405 4.147 1 30 FIEFRO C[NH+](C)CC[C@]1(C2=CCCC2)CC/C(=C\c2ccc3c(c2)OCO3)C1=O ZINC000006371973 204245848 /nfs/dbraw/zinc/24/58/48/204245848.db2.gz LKDHOJCJKKZVJH-OEHGHSTBSA-N 1 0 353.462 4.210 1 30 FIEFRO CCOc1ccc2[nH+]c(C)cc(NN=Cc3ccccc3[N+](=O)[O-])c2c1 ZINC000045201089 205117911 /nfs/dbraw/zinc/11/79/11/205117911.db2.gz PUZAACBRCOHFFX-UDWIEESQSA-N 1 0 350.378 4.296 1 30 FIEFRO Fc1ccc([C@@H]2CC[NH2+]C/C2=N/OCc2ccc(C(F)(F)F)cc2)cc1 ZINC000066111925 205364244 /nfs/dbraw/zinc/36/42/44/205364244.db2.gz MVGGBVWDHAAHRT-AJHWWFRHSA-N 1 0 366.358 4.494 1 30 FIEFRO Fc1ccc(CO/N=C2/C[NH2+]CC[C@@H]2c2ccc(C(F)(F)F)cc2)cc1 ZINC000066113977 205364779 /nfs/dbraw/zinc/36/47/79/205364779.db2.gz VJIMIMVFGMCBSC-ATAOFQGQSA-N 1 0 366.358 4.494 1 30 FIEFRO C=CC(C)(C)c1[nH]c2cccc3c2c1C[C@@H]1[C@@H]3[C@@H](OC(C)=O)[C@@H](C)C[N@@H+]1C ZINC000006037844 560204781 /nfs/dbraw/zinc/20/47/81/560204781.db2.gz OSICWVVWEXKSBD-LFAYTRTRSA-N 1 0 366.505 4.153 1 30 in-vitro FIEFRO CC(=O)Nc1ccc(C#CCC[NH+]2CCC(Cc3ccccc3)CC2)cc1 ZINC000003952619 203826996 /nfs/dbraw/zinc/82/69/96/203826996.db2.gz XRVOIGOCEXMZCZ-UHFFFAOYSA-N 1 0 360.501 4.341 1 30 FIEFRO C/C1=C/CC[C@@]2(C)O[C@H]2[C@H]2OC(=O)[C@@H](C[N@@H+](C)C3CCCCC3)[C@@H]2CC1 ZINC000053243659 205191454 /nfs/dbraw/zinc/19/14/54/205191454.db2.gz LJDGBKUPVMTSBA-LJRWKYBQSA-N 1 0 361.526 4.087 1 30 FIEFRO Cc1cc(C)cc(COC(=O)[C@H](Cc2c[nH]c3ccccc23)[N+](C)(C)C)c1 ZINC000013736189 717109165 /nfs/dbraw/zinc/10/91/65/717109165.db2.gz QEQMAEXQVGXASS-QFIPXVFZSA-N 1 0 365.497 4.145 1 30 FIEFRO CC[NH+](CC)Cc1ccc(/C=C2\Oc3cc(OC)c(OC)cc3C2=O)cc1 ZINC000040874500 205083741 /nfs/dbraw/zinc/08/37/41/205083741.db2.gz MTARCOKMIJQENR-NHDPSOOVSA-N 1 0 367.445 4.162 1 30 FIEFRO COc1ccc([C@H](ON=C2C[C@H]3CC[C@@H](C2)[N@H+]3C)c2ccccc2)cc1 ZINC000058541811 205276970 /nfs/dbraw/zinc/27/69/70/205276970.db2.gz WCBYJNYVHXSNKV-RZUBCFFCSA-N 1 0 350.462 4.414 1 30 FIEFRO COc1cccc([C@H](ON=C2C[C@H]3CC[C@@H](C2)[N@H+]3C)c2ccccc2)c1 ZINC000169328803 206252476 /nfs/dbraw/zinc/25/24/76/206252476.db2.gz BNVWSHXRUPOSIQ-RZUBCFFCSA-N 1 0 350.462 4.414 1 30 FIEFRO CCN(CC)[P+](N(C)C[Si](C)(C)C)(N(CC)CC)N(CC)CC ZINC000195194621 206330887 /nfs/dbraw/zinc/33/08/87/206330887.db2.gz CUVCOSCPIJBQDT-UHFFFAOYSA-N 1 0 363.627 4.499 1 30 FIEFRO CCN(CC)c1ccc(/C=[NH+]/O[C@@H](C)C(=O)Nc2ccc(C)cc2)cc1 ZINC000003284992 520883368 /nfs/dbraw/zinc/88/33/68/520883368.db2.gz IQYCJXZBMIAVSW-HINJULBWSA-N 1 0 353.466 4.219 3 30 FIEFRO CCCCCCCC/C=C/CCCCCCCCNC(=O)[C@@H]([NH3+])CO ZINC000043462882 205104547 /nfs/dbraw/zinc/10/45/47/205104547.db2.gz HBCRQFIEMBOEFY-XTXLJPNXSA-N 1 0 354.579 4.460 1 30 FIEFRO N#Cc1ccc(NC(=O)NC2CC[NH+](C/C3=C\CCCCCC3)CC2)cc1 ZINC000169363124 206253911 /nfs/dbraw/zinc/25/39/11/206253911.db2.gz UFDXRONLTRWNBO-SWNXQHNESA-N 1 0 366.509 4.425 1 30 FIEFRO N#Cc1cccc(NC(=O)Nc2ccc3c(c2)CC[N@H+](C2CCC2)CC3)c1 ZINC000036423784 205015756 /nfs/dbraw/zinc/01/57/56/205015756.db2.gz VPYLDHNXVDOIKI-UHFFFAOYSA-N 1 0 360.461 4.155 1 30 FIEFRO C[N@H+]1[C@@H]2CC[C@H]1CC(=NO[C@@H](c1ccncc1)c1ccc(Cl)cc1)C2 ZINC000169338187 206252525 /nfs/dbraw/zinc/25/25/25/206252525.db2.gz DIBVZPGQLTVEMJ-HSALFYBXSA-N 1 0 355.869 4.454 1 30 FIEFRO COc1ccc2c(c1)/C(=N\OCC[NH+]1CCCC1)c1c-2cnc2ccccc12 ZINC000064574062 205300942 /nfs/dbraw/zinc/30/09/42/205300942.db2.gz HYOJEDQSYXZDSS-WJTDDFOZSA-N 1 0 373.456 4.089 1 30 FIEFRO CC[NH+](CC)CCN1N=C(c2ccccc2)CC2=C1CC(C)(C)CC2=O ZINC000169332566 206252534 /nfs/dbraw/zinc/25/25/34/206252534.db2.gz QIBWACVBWZWDRA-UHFFFAOYSA-N 1 0 353.510 4.081 1 30 FIEFRO N#Cc1cccc(-c2cccn([C@H](C[NH+]3CCCC3)c3ccccc3)c2=O)c1 ZINC000013436646 204531419 /nfs/dbraw/zinc/53/14/19/204531419.db2.gz YYFHILURMYOOQU-HSZRJFAPSA-N 1 0 369.468 4.072 1 30 FIEFRO CCOc1ccc2c(c1)O/C(=C\c1cc[n+](Cc3ccccc3C)cc1)C2=O ZINC000058582560 205277068 /nfs/dbraw/zinc/27/70/68/205277068.db2.gz TWHXTCOJNOHAOE-UCQKPKSFSA-N 1 0 372.444 4.346 1 30 FIEFRO O=C(NO)[C@@H](Cc1ccccc1)[NH2+]Cc1c2ccccc2cc2ccccc21 ZINC000095554861 205786542 /nfs/dbraw/zinc/78/65/42/205786542.db2.gz FVZNEHKIAQKRRY-HSZRJFAPSA-N 1 0 370.452 4.199 1 30 FIEFRO c1cc2c(cc1OC[C@H]1CO1)[C@@]13CCCC[C@H]1[C@@H](C2)[N@@H+](CC1CCC1)CC3 ZINC000049785804 221028284 /nfs/dbraw/zinc/02/82/84/221028284.db2.gz PMNBTFVHLLDMLE-NEUULRRLSA-N 1 0 367.533 4.323 1 30 FIEFRO COc1cccc([C@@H](ON=C2C[C@H]3CC[C@@H](C2)[N@H+]3C)c2ccccc2)c1 ZINC000049034420 205168445 /nfs/dbraw/zinc/16/84/45/205168445.db2.gz BNVWSHXRUPOSIQ-VWPQPMDRSA-N 1 0 350.462 4.414 1 30 FIEFRO CC1=CC(=O)[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1/C=C/C1=C[C@@H]2O[C@H]1[C@@H]1C[NH2+]C[C@H]21 ZINC000058534527 205276707 /nfs/dbraw/zinc/27/67/07/205276707.db2.gz IVAYIQFBTMAVPQ-JPJOMYMRSA-N 1 0 367.533 4.063 1 30 FIEFRO C=C1CC[N@@H+](C[C@H]2CCCCN2C(=O)Cc2ccc(Cl)c(Cl)c2)C1 ZINC000003795709 206102485 /nfs/dbraw/zinc/10/24/85/206102485.db2.gz YHUUDEBWXZFPLZ-MRXNPFEDSA-N 1 0 367.320 4.179 1 30 FIEFRO C/C(=N\OC[C@H](O)C[NH2+][C@@H](C)CCc1ccccc1)c1ccc(Cl)cc1 ZINC000169325159 206250907 /nfs/dbraw/zinc/25/09/07/206250907.db2.gz KXSWZYQCJZJVRG-UBZCQFKOSA-N 1 0 374.912 4.052 1 30 FIEFRO CC1(C)[C@H]2CC3=C(CCCCNC(N)=[NH2+])C(=O)C[C@]31[C@H](C1CCCC1)CC2 ZINC000085549662 291080184 /nfs/dbraw/zinc/08/01/84/291080184.db2.gz XGPLHJDPWLCDGQ-QSAZIKIQSA-N 1 0 371.569 4.332 1 30 biogenic,in-vitro FIEFRO C[NH+](C)CCO/N=C1/C=C2CC[C@H]3[C@@H]4CC[C@H](O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1 ZINC000005845559 207118748 /nfs/dbraw/zinc/11/87/48/207118748.db2.gz DINRPIYOQFAGEB-DNBCDTIGSA-N 1 0 374.569 4.244 1 30 FIEFRO Clc1ccc(NC(=[NH+]C2CCCCC2)N2CCOCC2)cc1Cl ZINC000027192935 207928648 /nfs/dbraw/zinc/92/86/48/207928648.db2.gz XVARLKQRHOCFMA-UHFFFAOYSA-N 1 0 356.297 4.426 1 30 FIEFRO CCN(CC)c1ccc(/C=[NH+]/O[C@H](C)C(=O)Nc2ccc(C)cc2)cc1 ZINC000003284996 520882846 /nfs/dbraw/zinc/88/28/46/520882846.db2.gz IQYCJXZBMIAVSW-HRKXOBMBSA-N 1 0 353.466 4.219 3 30 FIEFRO COc1cccc(-c2oc3c(c2C#CC2([NH3+])CCCCC2)[C@@H](O)CCC3)c1 ZINC000095568241 206691943 /nfs/dbraw/zinc/69/19/43/206691943.db2.gz SWAIZXJNSFDBRF-IBGZPJMESA-N 1 0 365.473 4.338 3 30 FIEFRO CC(C)(C#N)CCN(Cc1ccc(F)cc1C(F)(F)F)C1CC[NH2+]CC1 ZINC000036093176 208144045 /nfs/dbraw/zinc/14/40/45/208144045.db2.gz YWKUZOPNLHGQER-UHFFFAOYSA-N 1 0 371.422 4.338 1 30 FIEFRO Cc1nc(-c2cccc(N3CCC([N@@H+]4CCC[C@H](C#N)C4)CC3)c2)cs1 ZINC000063855753 136132966 /nfs/dbraw/zinc/13/29/66/136132966.db2.gz KHQKMZNFVULBCE-QGZVFWFLSA-N 1 0 366.534 4.323 1 30 FIEFRO CC1=CC2=[NH+]C[C@H](C(=O)c3ccc(-c4ccc(C#N)cc4)cc3)CN2C=C1 ZINC000049803156 208422449 /nfs/dbraw/zinc/42/24/49/208422449.db2.gz AVZTWJDPZASEBQ-NRFANRHFSA-N 1 0 353.425 4.212 1 30 FIEFRO C[N@H+]1[C@@H]2CC[C@H]1CC(=NO[C@@H](c1ccc(Cl)cc1)c1ccccn1)C2 ZINC000049089679 208414207 /nfs/dbraw/zinc/41/42/07/208414207.db2.gz MFGXXKVCRVIYTD-NSHGMRRFSA-N 1 0 355.869 4.454 1 30 FIEFRO C=C1C[C@]23C[C@H]1CC[C@H]2[C@]1(C)CCC[C@@](C)(C(=O)NCCC[NH3+])[C@H]1CC3 ZINC000103213988 206710223 /nfs/dbraw/zinc/71/02/23/206710223.db2.gz PILVGIUNDGJOBI-MRNSMMEXSA-N 1 0 358.570 4.421 1 30 FIEFRO N#C[C@@]12CC(c3ccoc3)(c3ccoc3)[C@@H](c3ccccc31)c1cccc[n+]12 ZINC000027180723 207928682 /nfs/dbraw/zinc/92/86/82/207928682.db2.gz GFIYDSRZLLDPAP-GOTSBHOMSA-N 1 0 365.412 4.263 1 30 FIEFRO O/N=C\c1cc2c(cc1O)[C@@]13CCCC[C@H]1[C@@H](C2)[N@H+](CC1CCC1)CC3 ZINC000045324734 208329974 /nfs/dbraw/zinc/32/99/74/208329974.db2.gz UMKNDEDREMEMFE-BBYGMBFDSA-N 1 0 354.494 4.059 1 30 FIEFRO N#Cc1cccc(C[NH2+][C@H]2CC[C@H](n3cnc4cnc5[nH]ccc5c43)CC2)c1 ZINC000101537494 209227352 /nfs/dbraw/zinc/22/73/52/209227352.db2.gz OBUGVFGHVVEZAD-HDICACEKSA-N 1 0 370.460 4.058 1 30 FIEFRO Cc1nc(-c2cccc(N3CCC([N@@H+]4CCC[C@@H](C#N)C4)CC3)c2)cs1 ZINC000063855754 136132955 /nfs/dbraw/zinc/13/29/55/136132955.db2.gz KHQKMZNFVULBCE-KRWDZBQOSA-N 1 0 366.534 4.323 1 30 FIEFRO CCCCCCCC[NH+](CCCCCCCC)[C@H]1C=C[C@H](O)[C@@H](O)[C@@H]1O ZINC000169349904 209520913 /nfs/dbraw/zinc/52/09/13/209520913.db2.gz LGJBILPHJBHTRS-FNAHDJPLSA-N 1 0 369.590 4.031 1 30 FIEFRO CCCCCC[C@@H]1O[C@@H](OC(C)(C)C)C=C(C[NH+]2CCCCC2)C1=O ZINC000103170370 209247187 /nfs/dbraw/zinc/24/71/87/209247187.db2.gz CPBRWRNKTGLADC-OALUTQOASA-N 1 0 351.531 4.478 1 30 FIEFRO C=CC[N@H+](C)CC[C@@]1(c2ccc(Cl)cc2)Cc2ccccc2C(=O)O1 ZINC000053246852 221044772 /nfs/dbraw/zinc/04/47/72/221044772.db2.gz TZBHZBWNMQYPPB-NRFANRHFSA-N 1 0 355.865 4.456 1 30 FIEFRO Fc1ccc([C@H]2CC[NH2+]C/C2=N\OCc2ccc(C(F)(F)F)cc2)cc1 ZINC000066111926 221241732 /nfs/dbraw/zinc/24/17/32/221241732.db2.gz MVGGBVWDHAAHRT-KMSDRLMESA-N 1 0 366.358 4.494 1 30 FIEFRO C#Cc1cc(C[NH+]2CCN(c3ccccc3OC)CC2)c2cccccc1-2 ZINC000095558448 132304567 /nfs/dbraw/zinc/30/45/67/132304567.db2.gz HNCOLMVXXZHGHT-UHFFFAOYSA-N 1 0 356.469 4.104 1 30 FIEFRO C=CCOC(=O)C1C(=C)[NH2+]C(=C)C(C(=O)OCC=C)C1c1cccs1 ZINC000019898693 210155480 /nfs/dbraw/zinc/15/54/80/210155480.db2.gz LIRUUWXDYUGWSN-PQMNFKMDSA-N 1 0 359.447 4.282 1 30 FIEFRO N#C[C@]12CC(c3ccoc3)(c3ccoc3)[C@H](c3ccccc31)c1cccc[n+]12 ZINC000027180731 211460233 /nfs/dbraw/zinc/46/02/33/211460233.db2.gz GFIYDSRZLLDPAP-DHIUTWEWSA-N 1 0 365.412 4.263 1 30 FIEFRO CC(/C=N/OCC[NH3+])=C\[C@H]1CC[C@]2(O)C[C@@H](C3CCCCC3)CC[C@]12C ZINC000013471900 211035831 /nfs/dbraw/zinc/03/58/31/211035831.db2.gz INNZZEIMHVLILC-GRUIDRMOSA-N 1 0 362.558 4.422 1 30 FIEFRO C=C[C@@H]1C[N@@H+]2CC[C@@H]1C[C@@H]2[C@@H](OC(=O)C1CC1)c1ccnc2ccccc21 ZINC000003998810 519295419 /nfs/dbraw/zinc/29/54/19/519295419.db2.gz LZEIKPVKWHAHNK-VIDZHXABSA-N 1 0 362.473 4.126 1 30 FIEFRO C1=C(CSC(NC2CCCCC2)=[NH+]C2CCCC2)N2CCN=C2S1 ZINC000049850420 581091284 /nfs/dbraw/zinc/09/12/84/581091284.db2.gz OGXGHWFUPAEKDX-UHFFFAOYSA-N 1 0 364.584 4.200 1 30 FIEFRO Cc1nnc(NC(=NC(C)(C)C)Nc2cc(C)[nH+]c3ccccc23)s1 ZINC000026158229 210242598 /nfs/dbraw/zinc/24/25/98/210242598.db2.gz UGMBCCDANMKCFZ-UHFFFAOYSA-N 1 0 354.483 4.191 1 30 FIEFRO C=C(C)[C@H]1Cc2cc3c(cc2O1)CC[NH2+][C@@H]3Cc1ccc(OC)c(OC)c1 ZINC000027558263 210164398 /nfs/dbraw/zinc/16/43/98/210164398.db2.gz QFNNXAZCHQEGBZ-TZIWHRDSSA-N 1 0 365.473 4.013 1 30 FIEFRO C=CC[N@H+]1CCc2cc(Br)c(O)cc2[C@@H](c2ccccc2)C1 ZINC000013447438 210143614 /nfs/dbraw/zinc/14/36/14/210143614.db2.gz YNIPMKHCYSYRFP-QGZVFWFLSA-N 1 0 358.279 4.331 1 30 FIEFRO C[C@@H]1O[C@@H](OCC#Cc2c3ccccc3[nH]c2-c2ccccc2)CC[C@@H]1[NH3+] ZINC000066263042 210101378 /nfs/dbraw/zinc/10/13/78/210101378.db2.gz IVOIFDJRKPCUJE-XUEUYAKLSA-N 1 0 360.457 4.055 1 30 FIEFRO Cc1nc2c(o1)c(N1CC[C@H]([NH+](C)C)C1)c(-c1ccccc1)c(C)c2C#N ZINC000064513378 212038282 /nfs/dbraw/zinc/03/82/82/212038282.db2.gz RRBWECFUUVXSMX-KRWDZBQOSA-N 1 0 360.461 4.124 1 30 FIEFRO CCOc1ccc2c(c1)O/C(=C\c1cc[n+](Cc3ccc(C)cc3)cc1)C2=O ZINC000058576448 212012704 /nfs/dbraw/zinc/01/27/04/212012704.db2.gz PYYRPXRTKZBZLJ-UCQKPKSFSA-N 1 0 372.444 4.346 1 30 FIEFRO C[N@@H+]1CC[C@@]2(c3cccc(O)c3)CC(=O)/C(=C/c3cccc(Cl)c3)[C@@H]1C2 ZINC000013744405 211057145 /nfs/dbraw/zinc/05/71/45/211057145.db2.gz WWQRFGGUJLZJAY-WNIXFANNSA-N 1 0 367.876 4.434 1 30 FIEFRO C[NH+](C)CCCNc1cc(-c2ccccc2)c(C#N)c2nc3ccccc3n21 ZINC000072108537 221405770 /nfs/dbraw/zinc/40/57/70/221405770.db2.gz DQMSMCOXUOBWCH-UHFFFAOYSA-N 1 0 369.472 4.390 1 30 FIEFRO CCCCCCCCCOc1cccc(N2C(=N)NC(=[NH2+])NC2(C)C)c1 ZINC000043409526 136121363 /nfs/dbraw/zinc/12/13/63/136121363.db2.gz HXBSWULSVKISFC-UHFFFAOYSA-N 1 0 359.518 4.002 1 30 FIEFRO CC1(C)[C@@H]2CC[C@@]1(C)[C@@H](OCC[N+](C)(C)CC(=O)OC1CCCCC1)C2 ZINC000013361807 520640726 /nfs/dbraw/zinc/64/07/26/520640726.db2.gz KYWMVDGDOMBOTE-LZNRXBQRSA-N 1 0 366.566 4.170 1 30 FIEFRO CCOc1ccc2c(c1)O/C(=C\c1cc[n+](Cc3cccc(C)c3)cc1)C2=O ZINC000058582562 212012006 /nfs/dbraw/zinc/01/20/06/212012006.db2.gz XVZDLGJWENRDJK-UCQKPKSFSA-N 1 0 372.444 4.346 1 30 FIEFRO N#Cc1cccc(-c2cccn([C@@H](C[NH+]3CCCC3)c3ccccc3)c2=O)c1 ZINC000013436644 211034141 /nfs/dbraw/zinc/03/41/41/211034141.db2.gz YYFHILURMYOOQU-QHCPKHFHSA-N 1 0 369.468 4.072 1 30 FIEFRO CCc1nc(N)nc(N)c1C#C[C@H](C)c1ccc(-c2ccccc2)cc1OC ZINC000169307122 210174472 /nfs/dbraw/zinc/17/44/72/210174472.db2.gz ZQWYEZCMVRPCCR-HNNXBMFYSA-N 1 0 372.472 4.034 1 30 FIEFRO N#Cc1ccc(-c2ccc3c(c2)CCN(CCC[NH+]2CCCCC2)C3=O)cc1 ZINC000059112276 212014826 /nfs/dbraw/zinc/01/48/26/212014826.db2.gz DHFMLRJPFZHXON-UHFFFAOYSA-N 1 0 373.500 4.100 1 30 FIEFRO C[C@]12CC[C@H](C3CCCCC3)C[C@@]1(O)CC[C@@H]2CC/C=N/OCC[NH3+] ZINC000013471896 211035291 /nfs/dbraw/zinc/03/52/91/211035291.db2.gz LYGVESFKXUILGJ-URGADVRRSA-N 1 0 350.547 4.256 1 30 FIEFRO Cc1cc(NC(=NC2CCCCC2)Nc2nncs2)c2ccccc2[nH+]1 ZINC000001842146 210226387 /nfs/dbraw/zinc/22/63/87/210226387.db2.gz BHHCWMPIJGDIHW-UHFFFAOYSA-N 1 0 366.494 4.417 1 30 FIEFRO C=C1CCCN(C(=O)Cc2ccc(Cl)c(Cl)c2)[C@@H]1C[NH+]1CCCC1 ZINC000027556940 210163273 /nfs/dbraw/zinc/16/32/73/210163273.db2.gz AOWRWUHBJRWMIR-GOSISDBHSA-N 1 0 367.320 4.179 1 30 FIEFRO C=CC[C@@H]1[NH2+]CCC2=C1[C@@H](S(=O)(=O)c1ccc(C)cc1)c1ccccc12 ZINC000001860450 210150857 /nfs/dbraw/zinc/15/08/57/210150857.db2.gz VNCRYOJGFHUMDP-UNMCSNQZSA-N 1 0 365.498 4.215 1 30 FIEFRO COC(=O)[C@@H]1[C@H]2CC[C@@H](C[C@@H]1c1ccc(C#CCc3ccccc3)cc1)[N@@H+]2C ZINC000013491012 210144378 /nfs/dbraw/zinc/14/43/78/210144378.db2.gz UQXSYPCRCBWDAJ-KEZOAJOQSA-N 1 0 373.496 4.020 1 30 FIEFRO C=CC[N@@H+](C[C@H](Cn1cncn1)c1ccc(Cl)cc1Cl)C1CC1 ZINC000103174528 210107778 /nfs/dbraw/zinc/10/77/78/210107778.db2.gz HLBJRMUPTKPMDK-CYBMUJFWSA-N 1 0 351.281 4.019 1 30 FIEFRO Fc1ccc(CO/N=C2\C[NH2+]CC[C@@H]2c2ccc(C(F)(F)F)cc2)cc1 ZINC000066114001 221241458 /nfs/dbraw/zinc/24/14/58/221241458.db2.gz VJIMIMVFGMCBSC-KMSDRLMESA-N 1 0 366.358 4.494 1 30 FIEFRO Cc1cc(NC(N[C@@H]2NC=CS2)=[NH+]C2CCCCC2)c2ccccc2n1 ZINC000101235689 222266413 /nfs/dbraw/zinc/26/64/13/222266413.db2.gz DNVDDRVCYXVHQM-FQEVSTJZSA-N 1 0 367.522 4.325 1 30 FIEFRO c1cc2c(cc1OC[C@@H]1CO1)[C@@]13CCCC[C@H]1[C@@H](C2)[N@@H+](CC1CCC1)CC3 ZINC000049785803 211893535 /nfs/dbraw/zinc/89/35/35/211893535.db2.gz PMNBTFVHLLDMLE-CBJLPSGESA-N 1 0 367.533 4.323 1 30 FIEFRO CC[NH+](CC)Cc1ccc(/C=C2\Cc3cc(OC)c(OC)cc3C2=O)cc1 ZINC000040866234 581095428 /nfs/dbraw/zinc/09/54/28/581095428.db2.gz BINZQDMZAMRQON-YBFXNURJSA-N 1 0 365.473 4.368 1 30 FIEFRO C=CC[C@H]1[NH2+]CCC2=C1[C@@H](S(=O)(=O)c1ccc(C)cc1)c1ccccc12 ZINC000001860447 210150720 /nfs/dbraw/zinc/15/07/20/210150720.db2.gz VNCRYOJGFHUMDP-IRLDBZIGSA-N 1 0 365.498 4.215 1 30 FIEFRO COc1cccc(-c2oc3c(c2C#CC2([NH3+])CCCCC2)[C@H](O)CCC3)c1 ZINC000095568242 210085616 /nfs/dbraw/zinc/08/56/16/210085616.db2.gz SWAIZXJNSFDBRF-LJQANCHMSA-N 1 0 365.473 4.338 3 30 FIEFRO CC1=CC(=O)[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1/C=C/C1=C[C@H]2O[C@@H]1[C@@H]1C[NH2+]C[C@@H]21 ZINC000169331886 222562671 /nfs/dbraw/zinc/56/26/71/222562671.db2.gz IVAYIQFBTMAVPQ-CSRYBJBESA-N 1 0 367.533 4.063 1 30 FIEFRO CCOc1ccc2c(c1)O/C(=C\c1cc[n+](Cc3ccccc3)cc1)C2=O ZINC000058580933 221121613 /nfs/dbraw/zinc/12/16/13/221121613.db2.gz UVJZOHBJPTWOLN-HMAPJEAMSA-N 1 0 358.417 4.037 1 30 FIEFRO Fc1ccc([C@@H]2CC[NH2+]C/C2=N\OCc2ccc(C(F)(F)F)cc2)cc1 ZINC000066111927 221240923 /nfs/dbraw/zinc/24/09/23/221240923.db2.gz MVGGBVWDHAAHRT-YUWQHYHXSA-N 1 0 366.358 4.494 1 30 FIEFRO CCCC[NH+](CCCC)CC1=C[C@@H](OC)O[C@H](C2CCCCC2)C1=O ZINC000103191433 222324409 /nfs/dbraw/zinc/32/44/09/222324409.db2.gz AZXUSQTVENPVLL-PZJWPPBQSA-N 1 0 351.531 4.336 1 30 FIEFRO C=CCOC(=O)C1C(=C)[NH2+]C(=C)C(C(=O)OCC=C)C1c1ccc(C)o1 ZINC000101895981 222286898 /nfs/dbraw/zinc/28/68/98/222286898.db2.gz HZTWOFYKMYMTPN-BDBAMQCISA-N 1 0 357.406 4.122 1 30 FIEFRO CC(C)(C)[NH2+]CCCc1cc(-c2cccc(C(F)(F)F)c2)nc(C#N)n1 ZINC000049047458 221017804 /nfs/dbraw/zinc/01/78/04/221017804.db2.gz ADOJZMMSYUTJST-UHFFFAOYSA-N 1 0 362.399 4.355 1 30 FIEFRO C=C[C@H]1C[N@@H+]2CC[C@@H]1C[C@@H]2[C@@H](OC(=O)C1CC1)c1ccnc2ccccc21 ZINC000002496422 519300566 /nfs/dbraw/zinc/30/05/66/519300566.db2.gz LZEIKPVKWHAHNK-NAYASGRBSA-N 1 0 362.473 4.126 1 30 FIEFRO C=CC[N@H+]1CCc2cc(Br)c(O)cc2[C@H](c2ccccc2)C1 ZINC000013447441 220068897 /nfs/dbraw/zinc/06/88/97/220068897.db2.gz YNIPMKHCYSYRFP-KRWDZBQOSA-N 1 0 358.279 4.331 1 30 FIEFRO C[N@H+]1[C@@H]2CC[C@H]1CC(=NO[C@@H](c1ccc(Cl)cc1)c1cccnc1)C2 ZINC000049112095 221019304 /nfs/dbraw/zinc/01/93/04/221019304.db2.gz AUVWHVWXONGUOB-ZCNNSNEGSA-N 1 0 355.869 4.454 1 30 FIEFRO C=C1C[C@]23C[C@H]1CC[C@H]2[C@]1(C)CCC[C@@](C)(C(=O)N2CC[NH2+]CC2)[C@H]1CC3 ZINC000103202176 222324501 /nfs/dbraw/zinc/32/45/01/222324501.db2.gz ABOGEAWDEWEREZ-MYJAMYHXSA-N 1 0 370.581 4.387 1 30 FIEFRO CC[NH+](CC)CC#CCC[C@](O)(c1ccccc1)C1SCCCS1 ZINC000013821805 220097064 /nfs/dbraw/zinc/09/70/64/220097064.db2.gz AOGYCVNCWAGEND-FQEVSTJZSA-N 1 0 363.592 4.196 1 30 FIEFRO CC(C)(C)[NH2+]CC#CCCC(=O)[C@](O)(c1ccccc1)C1CCCCC1 ZINC000013825063 220097145 /nfs/dbraw/zinc/09/71/45/220097145.db2.gz WVHUNUGPJVUITG-QHCPKHFHSA-N 1 0 355.522 4.195 1 30 FIEFRO C[C@@H]1O[C@H](OCC#Cc2c3ccccc3oc2-c2ccccc2)CC[C@@H]1[NH3+] ZINC000066123244 221243110 /nfs/dbraw/zinc/24/31/10/221243110.db2.gz GTRTVNQZJWUBTR-BUKVSMQUSA-N 1 0 361.441 4.320 1 30 FIEFRO CCCCCCCCCCCCS(=O)(=O)N1CCC[N+](C)(C)CC1 ZINC000095598395 717139302 /nfs/dbraw/zinc/13/93/02/717139302.db2.gz PZBHRYALRGHEBC-UHFFFAOYSA-N 1 0 361.616 4.019 1 30 FIEFRO C[C@@H]1C[C@H]2[C@@H]3CCC(=O)[C@@]3(C)CC[C@@H]2[C@@]2(C)CC/C(=N\OCC[NH3+])C[C@H]12 ZINC000049803474 221027743 /nfs/dbraw/zinc/02/77/43/221027743.db2.gz GPYIOUIOOLOMBI-FOPDQQCFSA-N 1 0 360.542 4.176 1 30 FIEFRO CC(C)[N@H+](C)CC#CCCC(=O)[C@](O)(c1ccccc1)C1CCCCC1 ZINC000013825079 220096910 /nfs/dbraw/zinc/09/69/10/220096910.db2.gz NCDKHCUYZWQMFG-QHCPKHFHSA-N 1 0 355.522 4.147 1 30 FIEFRO C[NH+](C)CC[C@@]1(C2=CCCC2)CC/C(=C\c2ccc3c(c2)OCO3)C1=O ZINC000017198868 220209454 /nfs/dbraw/zinc/20/94/54/220209454.db2.gz LKDHOJCJKKZVJH-BRBKRDGESA-N 1 0 353.462 4.210 1 30 FIEFRO C=C[C@H]1C[C@H]2[C@@H]3CCC(=O)[C@@]3(C)CC[C@@H]2[C@@]2(C)CC/C(=N\OCC[NH3+])C[C@H]12 ZINC000049803160 221027694 /nfs/dbraw/zinc/02/76/94/221027694.db2.gz FKLNDOLSYZIBLR-LPHACNBESA-N 1 0 372.553 4.342 1 30 FIEFRO C[C@H]1C[C@H]2[C@@H]3CCC(=O)[C@@]3(C)CC[C@@H]2[C@@]2(C)CC/C(=N\OCC[NH3+])C[C@H]12 ZINC000049803108 221027993 /nfs/dbraw/zinc/02/79/93/221027993.db2.gz GPYIOUIOOLOMBI-WPNCPMOGSA-N 1 0 360.542 4.176 1 30 FIEFRO NC(=[NH2+])NCCc1cccc2c(-c3ccc(C(F)(F)F)cc3)cccc12 ZINC000095594293 221967360 /nfs/dbraw/zinc/96/73/60/221967360.db2.gz DGMBJHMKWBNWIE-UHFFFAOYSA-N 1 0 357.379 4.342 1 30 FIEFRO C=CC[N@@H+](C[C@@H](Cn1cncn1)c1ccc(Cl)cc1Cl)C1CC1 ZINC000103174525 222323181 /nfs/dbraw/zinc/32/31/81/222323181.db2.gz HLBJRMUPTKPMDK-ZDUSSCGKSA-N 1 0 351.281 4.019 1 30 FIEFRO C[N@@H+]1CC[C@]2(c3cccc(O)c3)CC(=O)/C(=C/c3cccc(Cl)c3)[C@H]1C2 ZINC000013744403 220091838 /nfs/dbraw/zinc/09/18/38/220091838.db2.gz WWQRFGGUJLZJAY-UKWFNHDFSA-N 1 0 367.876 4.434 1 30 FIEFRO CCCCCNC(=[NH2+])NN=Cc1c[nH]c2ccc(OCCC(C)C)cc12 ZINC000013741857 220092576 /nfs/dbraw/zinc/09/25/76/220092576.db2.gz YCONTWQDILTPHS-ZVHZXABRSA-N 1 0 357.502 4.021 1 30 FIEFRO CCCC[NH+](CCCC)CC1=C[C@@H](OC)O[C@@H](C2CCCCC2)C1=O ZINC000103191440 222324468 /nfs/dbraw/zinc/32/44/68/222324468.db2.gz AZXUSQTVENPVLL-FPOVZHCZSA-N 1 0 351.531 4.336 1 30 FIEFRO