smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCc1ccccc1NC(=O)NC1C[C@H]2CC[C@@H](C1)[N@@H+]2Cc1ccco1 ZINC000004886305 204172975 /nfs/dbraw/zinc/17/29/75/204172975.db2.gz DYBDDRSSYVBRRI-AYHJJNSGSA-N 1 1 353.466 4.159 3 0 FIAFMO CCC[C@@H]1CC(=O)C[C@]23CC[N@@H+](CC4CC4)[C@H](Cc4ccc(O)cc42)[C@@H]13 ZINC000040843935 205082818 /nfs/dbraw/zinc/08/28/18/205082818.db2.gz ILZGABAAVFSXBX-ULLYJBBUSA-N 1 1 353.506 4.066 1 0 FIAFMO CO[C@H]1Cc2ccccc2[C@]2(CCC[N@@H+](CCCc3ccccc3)C2)O1 ZINC000045289703 205119143 /nfs/dbraw/zinc/11/91/43/205119143.db2.gz ZQQMWLKKSVHRHG-DHIUTWEWSA-N 1 1 351.490 4.156 1 0 FIAFMO COc1cccc(C[N@H+]2CC[C@](C)(Oc3cccc(Cl)c3)C2)c1OC ZINC000061904532 205287724 /nfs/dbraw/zinc/28/77/24/205287724.db2.gz AMWICKZQVIOVFN-FQEVSTJZSA-N 1 1 361.869 4.401 3 0 FIAFMO CCNC(=O)[C@H]1CCC[N@@H+](Cc2cc(C(F)(F)F)ccc2Cl)CC1 ZINC000061906126 205290068 /nfs/dbraw/zinc/29/00/68/205290068.db2.gz QZFJAMOWNUNMME-LBPRGKRZSA-N 1 1 362.823 4.097 3 0 FIAFMO CC(=O)CC[N@H+]1C/C(=C\c2ccccc2)C2=NN(C)[C@@H](c3ccccc3)[C@@H]2C1 ZINC000169332183 206252073 /nfs/dbraw/zinc/25/20/73/206252073.db2.gz RSJLDQKWMAAKHL-NHCQJFKSSA-N 1 1 373.500 4.024 1 0 FIAFMO C[NH+]1CCN(c2ccc(C(=O)[C@@H]3C[C@@H]3c3ccc(Cl)cc3)cc2)CC1 ZINC000064559293 136133275 /nfs/dbraw/zinc/13/32/75/136133275.db2.gz USPSSAUXBPWGIY-WOJBJXKFSA-N 1 1 354.881 4.078 1 0 FIAFMO COc1ccc(C2=C(c3ccc(OC)c(OC)c3)C[N@H+]3CCC[C@H]3C2)cc1 ZINC000014696012 291082157 /nfs/dbraw/zinc/08/21/57/291082157.db2.gz ZICIMKCNGGNJIZ-SFHVURJKSA-N 1 1 365.473 4.491 1 0 biogenic,in-vitro FIAFMO Cc1noc(CSC[C@@H]2C[N@@H+](C)CC[C@@H]2c2ccc(Cl)cc2)n1 ZINC000036271507 205008390 /nfs/dbraw/zinc/00/83/90/205008390.db2.gz ZDFZEYIOEFWTFE-GOEBONIOSA-N 1 1 351.903 4.000 1 0 FIAFMO COc1ccc2[nH+]c(-c3ccc(OC)c(O)c3)c(NC3CCCC3)n2c1 ZINC000043016441 205099056 /nfs/dbraw/zinc/09/90/56/205099056.db2.gz UOPMGLFYYKQQTM-UHFFFAOYSA-N 1 1 353.422 4.079 1 0 FIAFMO Cc1[nH+]c2c(N[C@@H]3CCc4ccccc43)cc(-n3ccccc3=O)cn2c1C ZINC000040972946 205086667 /nfs/dbraw/zinc/08/66/67/205086667.db2.gz OLCABARHEDJPQC-HXUWFJFHSA-N 1 1 370.456 4.201 1 0 FIAFMO CCSc1ccc([C@H]2C[C@H]3CC[C@@H]([C@H]2C(=O)OC)[N@H+]3CCCF)cc1 ZINC000045287940 205119116 /nfs/dbraw/zinc/11/91/16/205119116.db2.gz LHOOAMLZVNHXAN-YSHGAJCASA-N 1 1 365.514 4.268 1 0 FIAFMO CCCc1cc(OC)c(C[C@@H]2c3cccc(O)c3CC[N@@H+]2C)cc1OC ZINC000045303247 205120058 /nfs/dbraw/zinc/12/00/58/205120058.db2.gz PVSGEYHXHISQCW-LJQANCHMSA-N 1 1 355.478 4.134 1 0 FIAFMO C[C@H]1CCC[N@H+]1[C@@H]1CCN(c2ccc(NC(=O)c3cccs3)cc2)C1 ZINC000059276535 205279819 /nfs/dbraw/zinc/27/98/19/205279819.db2.gz FPNYXMREXNRRRR-MAUKXSAKSA-N 1 1 355.507 4.063 1 0 FIAFMO C[C@H](C[18F])OC(=O)[C@@H]1[C@@H]2CC[C@@H](C[N@H+]2C)C[C@@H]1c1ccc(Cl)cc1 ZINC000169292582 206249687 /nfs/dbraw/zinc/24/96/87/206249687.db2.gz ZSLWUVZDXDAKIP-UTJKYURCSA-N 1 1 352.868 4.055 1 0 FIAFMO COc1cc(C[C@H]2C=C(c3ccccc3)CC[N@H+]2C)cc(OC)c1OC ZINC000169320227 206251127 /nfs/dbraw/zinc/25/11/27/206251127.db2.gz VDEWLNRSEGMADL-IBGZPJMESA-N 1 1 353.462 4.043 1 0 FIAFMO CCCC[N@@H+]1C[C@@H]2C[C@@H](CN(C(=O)c3ccc(Cl)c(Cl)c3)C2)C1 ZINC000001842194 204020493 /nfs/dbraw/zinc/02/04/93/204020493.db2.gz ADQMNVHAQOZPOZ-OKILXGFUSA-N 1 1 355.309 4.187 1 0 FIAFMO COc1cccc2c1CCC[C@H]2C[N@@H+](C)CCc1ccc2ncoc2c1 ZINC000003794816 204111030 /nfs/dbraw/zinc/11/10/30/204111030.db2.gz IKOTVCMEUMRLQO-KRWDZBQOSA-N 1 1 350.462 4.431 1 0 FIAFMO C[N@@H+](CCN1CCN(c2ccccc2)C1=O)CC12CCC(CC1)C2(C)C ZINC000043010345 205098923 /nfs/dbraw/zinc/09/89/23/205098923.db2.gz RUFBZCWKTFORNM-UHFFFAOYSA-N 1 1 355.526 4.077 1 0 FIAFMO COC(=O)[C@@H]1[C@H]2CC[C@@H](C[C@@H]1c1ccc(SC(F)(F)F)cc1)[N@H+]2C ZINC000045283808 205118862 /nfs/dbraw/zinc/11/88/62/205118862.db2.gz UVNCBAMPWZRVGM-MYPMTAMASA-N 1 1 359.413 4.038 1 0 FIAFMO O=C(/C=C/c1ccccc1)N[C@@H]1CC[N@H+](Cc2ccc3cc(F)ccc3c2)C1 ZINC000043076568 205100494 /nfs/dbraw/zinc/10/04/94/205100494.db2.gz DXMGONNADLQMGE-GULCCPCXSA-N 1 1 374.459 4.383 1 0 FIAFMO C[C@@H]1CCC[N@H+]1[C@@H]1CCN(c2ccc(NC(=O)NC3CCCCC3)cc2)C1 ZINC000043204921 205101018 /nfs/dbraw/zinc/10/10/18/205101018.db2.gz ZFXGNBOXQNGCFE-DYESRHJHSA-N 1 1 370.541 4.204 1 0 FIAFMO Cc1ccc(N2CCN(CC[N@H+](C)CC34CCC(CC3)C4(C)C)C2=O)cc1 ZINC000043079594 205101680 /nfs/dbraw/zinc/10/16/80/205101680.db2.gz VLOIKNXQTLFVIH-UHFFFAOYSA-N 1 1 369.553 4.385 1 0 FIAFMO CC(C)[N@H+]1CCCC[C@H]1c1ccc(-c2nc3c(cccc3C(N)=O)[nH]2)cc1 ZINC000049068032 205168799 /nfs/dbraw/zinc/16/87/99/205168799.db2.gz PQFMYQNBODJBRE-IBGZPJMESA-N 1 1 362.477 4.264 1 0 FIAFMO CC(C)[N@@H+]1CCCC[C@H]1c1ccc(-c2nc3cccc(C(N)=O)c3[nH]2)cc1 ZINC000049068032 205168800 /nfs/dbraw/zinc/16/88/00/205168800.db2.gz PQFMYQNBODJBRE-IBGZPJMESA-N 1 1 362.477 4.264 1 0 FIAFMO CC(C)[N@H+]1CCCC[C@H]1c1ccc(-c2nc3cccc(C(N)=O)c3[nH]2)cc1 ZINC000049068032 205168805 /nfs/dbraw/zinc/16/88/05/205168805.db2.gz PQFMYQNBODJBRE-IBGZPJMESA-N 1 1 362.477 4.264 1 0 FIAFMO CCc1cc2c(s1)Nc1ccc(SC)cc1N=C2N1CC[NH+](C)CC1 ZINC000053092942 205191085 /nfs/dbraw/zinc/19/10/85/205191085.db2.gz FLIKOGPDUXCQHK-UHFFFAOYSA-N 1 1 372.563 4.415 1 0 FIAFMO CO[C@@H]1CCC[N@H+](C2CCN(c3cccc(-c4csc(C)n4)c3)CC2)C1 ZINC000063871752 205295773 /nfs/dbraw/zinc/29/57/73/205295773.db2.gz NECMMYGAQPLCBZ-HXUWFJFHSA-N 1 1 371.550 4.198 1 0 FIAFMO Oc1ccc2c(c1)C[C@@H]1[C@@H]3CCCC[C@]23CC[N@@H+]1CC[C@@H](O)c1ccco1 ZINC000058608588 205277089 /nfs/dbraw/zinc/27/70/89/205277089.db2.gz QKTRBTWYSXCKTF-GNXKAVGDSA-N 1 1 367.489 4.167 1 0 FIAFMO C[N@@H+]1C/C=C\CCOc2cc(ccn2)-c2ccnc(n2)Nc2cccc(c2)C1 ZINC000137320287 206134424 /nfs/dbraw/zinc/13/44/24/206134424.db2.gz GILWXCHDCXNXEJ-IHWYPQMZSA-N 1 1 373.460 4.053 1 0 FIAFMO C[N@H+]1C/C=C\CCOc2cc(ccn2)-c2ccnc(n2)Nc2cccc(c2)C1 ZINC000137320287 206134430 /nfs/dbraw/zinc/13/44/30/206134430.db2.gz GILWXCHDCXNXEJ-IHWYPQMZSA-N 1 1 373.460 4.053 1 0 FIAFMO COc1cccc([C@H]2CCC[N@@H+]2Cn2c3ccc(Cl)cc3oc2=O)c1 ZINC000169341761 206251461 /nfs/dbraw/zinc/25/14/61/206251461.db2.gz NABQYFMDXCPYDT-MRXNPFEDSA-N 1 1 358.825 4.051 1 0 FIAFMO COc1cccc([C@H]2CCC[N@H+]2Cn2c3ccc(Cl)cc3oc2=O)c1 ZINC000169341761 206251464 /nfs/dbraw/zinc/25/14/64/206251464.db2.gz NABQYFMDXCPYDT-MRXNPFEDSA-N 1 1 358.825 4.051 1 0 FIAFMO CC(=O)Oc1ccc2c(c1)[C@@]1(C)CC[N@@H+](CCc3ccccc3)[C@@H](C2)[C@@H]1C ZINC000169342264 206252048 /nfs/dbraw/zinc/25/20/48/206252048.db2.gz KXSOEMFNWSNSQG-DPSWKAHMSA-N 1 1 363.501 4.379 1 0 FIAFMO CCn1c(C(=O)NCCC[N@H+]2CCCC[C@@H]2C)cc2sc(Cl)cc21 ZINC000005036510 204186938 /nfs/dbraw/zinc/18/69/38/204186938.db2.gz AHCOFPCFYLYNMK-ZDUSSCGKSA-N 1 1 367.946 4.370 1 0 FIAFMO CNC(=O)Oc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)[N@H+](CC1CCC1)CC3 ZINC000036221684 205008301 /nfs/dbraw/zinc/00/83/01/205008301.db2.gz NHTWPKUCTUYFEM-XKCSPQBFSA-N 1 1 368.521 4.263 1 0 in-vivo FIAFMO COCc1cc2c(s1)C[N@@H+](C)C[C@@H]2c1ccc(Br)cc1 ZINC000038157543 205038399 /nfs/dbraw/zinc/03/83/99/205038399.db2.gz IIWILZXBPWXHAP-OAHLLOKOSA-N 1 1 352.297 4.234 1 0 FIAFMO COc1ccc2c3c1O[C@@H]1CC[C@H](C)[C@@H]4[C@@H](C2)[N@H+](CC2CCC2)CC[C@]314 ZINC000040690092 205077389 /nfs/dbraw/zinc/07/73/89/205077389.db2.gz WBROHQFHMPKJBH-KFHOKMDASA-N 1 1 353.506 4.171 1 0 FIAFMO COc1cc(C[C@@H]2c3cc(O)c(Cl)cc3CC[N@H+]2C)c(OC)cc1C ZINC000045229552 205118475 /nfs/dbraw/zinc/11/84/75/205118475.db2.gz ZNSZIIRJGKKCAF-QGZVFWFLSA-N 1 1 361.869 4.143 1 0 FIAFMO COc1cc(C[C@@H]2c3cc(O)c(Cl)cc3CC[N@@H+]2C)c(OC)cc1C ZINC000045229552 205118478 /nfs/dbraw/zinc/11/84/78/205118478.db2.gz ZNSZIIRJGKKCAF-QGZVFWFLSA-N 1 1 361.869 4.143 1 0 FIAFMO C[N@@H+]1CCc2cc(Cl)c([O-])cc2[C@@H](c2ccc(C[NH2+]C3CCC3)cc2)C1 ZINC000045364261 205121995 /nfs/dbraw/zinc/12/19/95/205121995.db2.gz SNTYDMTYFDXPJP-HXUWFJFHSA-N 1 1 370.924 4.308 1 0 FIAFMO C[N@H+]1CCc2cc(Cl)c([O-])cc2[C@@H](c2ccc(C[NH2+]C3CCC3)cc2)C1 ZINC000045364261 205121999 /nfs/dbraw/zinc/12/19/99/205121999.db2.gz SNTYDMTYFDXPJP-HXUWFJFHSA-N 1 1 370.924 4.308 1 0 FIAFMO C[C@@H]1CCC[N@H+]1[C@@H]1CCN(c2ccc(NC(=O)CC3CCCC3)cc2)C1 ZINC000043204902 205100865 /nfs/dbraw/zinc/10/08/65/205100865.db2.gz WRBZABSLXIGYJG-DYESRHJHSA-N 1 1 355.526 4.268 1 0 FIAFMO C[N@@H+](CCN1CCN(c2ccc(F)cc2)C1=O)CC12CCC(CC1)C2(C)C ZINC000043078108 205101326 /nfs/dbraw/zinc/10/13/26/205101326.db2.gz MLUVBFQPCVSGBZ-UHFFFAOYSA-N 1 1 373.516 4.216 1 0 FIAFMO CCc1cc2c(s1)Nc1ccc(F)cc1N=C2N1CC[N@@H+](C)[C@H](C)C1 ZINC000053059666 205190383 /nfs/dbraw/zinc/19/03/83/205190383.db2.gz IMZYOZMMPLONHQ-GFCCVEGCSA-N 1 1 358.486 4.221 1 0 FIAFMO COc1cccc(NC(=O)[C@@]2(C)CC[N@@H+]2Cc2ccc3ccccc3c2)c1 ZINC000061904952 205287607 /nfs/dbraw/zinc/28/76/07/205287607.db2.gz RJGTZJHHWNVPFP-HSZRJFAPSA-N 1 1 360.457 4.452 3 0 FIAFMO COc1cccc(NC(=O)[C@@]2(C)CC[N@H+]2Cc2ccc3ccccc3c2)c1 ZINC000061904952 205287610 /nfs/dbraw/zinc/28/76/10/205287610.db2.gz RJGTZJHHWNVPFP-HSZRJFAPSA-N 1 1 360.457 4.452 3 0 FIAFMO CC(C)c1ccc(C[N@@H+]2CC[C@]2(C)C(=O)Nc2ccc3c(c2)OCO3)cc1 ZINC000061930475 205289554 /nfs/dbraw/zinc/28/95/54/205289554.db2.gz CODAKFAKSWKSNE-JOCHJYFZSA-N 1 1 366.461 4.142 3 0 FIAFMO CC(C)c1ccc(C[N@H+]2CC[C@]2(C)C(=O)Nc2ccc3c(c2)OCO3)cc1 ZINC000061930475 205289559 /nfs/dbraw/zinc/28/95/59/205289559.db2.gz CODAKFAKSWKSNE-JOCHJYFZSA-N 1 1 366.461 4.142 3 0 FIAFMO CC(=O)Oc1cccc([C@@]23CC[C@@H](C2)[N@@H+](CCc2cccs2)CC3)c1 ZINC000169314270 206250779 /nfs/dbraw/zinc/25/07/79/206250779.db2.gz FRKCPFGXUYXIMQ-GHTZIAJQSA-N 1 1 355.503 4.412 1 0 FIAFMO C[N@H+]1CCC[C@](NC(=O)c2ccc(C(F)(F)F)cc2)(c2ccccc2)C1 ZINC000169335861 206252467 /nfs/dbraw/zinc/25/24/67/206252467.db2.gz GHYQVCVNUSSGJV-LJQANCHMSA-N 1 1 362.395 4.056 1 0 FIAFMO C[N@H+]1CCC[C@@H]1CCN1CCCc2cc(NC(=N)c3cccs3)ccc21 ZINC000073168505 136149962 /nfs/dbraw/zinc/14/99/62/136149962.db2.gz KEMKYEAYSRVURD-GOSISDBHSA-N 1 1 368.550 4.422 1 0 FIAFMO COc1cccc2c1CCC[C@H]2C[N@@H+](C)CCc1ccc2c(c1)CCO2 ZINC000003794806 204110392 /nfs/dbraw/zinc/11/03/92/204110392.db2.gz NEXAKWOSJPQGTH-IBGZPJMESA-N 1 1 351.490 4.225 1 0 FIAFMO COC(=O)N1CCC[C@@]2(CC[N@H+](C(c3ccccc3)c3ccccc3)C2)C1 ZINC000003955923 204117403 /nfs/dbraw/zinc/11/74/03/204117403.db2.gz KKPYYEIHMSFECK-QHCPKHFHSA-N 1 1 364.489 4.330 1 0 FIAFMO CCCC[N@@H+](CC)CCNC(=O)c1cc2cc3ccc(Cl)cc3nc2o1 ZINC000004908774 204174787 /nfs/dbraw/zinc/17/47/87/204174787.db2.gz NSUTZYWPPSGRMD-UHFFFAOYSA-N 1 1 373.884 4.486 3 0 FIAFMO COc1cccc2c1CCC[C@H]2C[N@@H+](C)CCc1ccc2c(c1)CCN2 ZINC000013761428 204551586 /nfs/dbraw/zinc/55/15/86/204551586.db2.gz GCBWWAZZKWFUJJ-IBGZPJMESA-N 1 1 350.506 4.258 1 0 FIAFMO C[N@H+]1CCc2cc(Cl)c(O)cc2[C@@H](c2ccccc2Br)C1 ZINC000036238007 205008691 /nfs/dbraw/zinc/00/86/91/205008691.db2.gz YFZYRKUTAITPML-CQSZACIVSA-N 1 1 366.686 4.428 1 0 FIAFMO CCc1c(C)sc2c1C(N1CC[NH+](C)CC1)=Nc1cc(F)ccc1N2 ZINC000061966139 205291241 /nfs/dbraw/zinc/29/12/41/205291241.db2.gz QQJTZECBHRXBIB-UHFFFAOYSA-N 1 1 358.486 4.141 1 0 FIAFMO CC(C)c1csc2c1C(N1CC[NH+](C)CC1)=Nc1cc(F)ccc1N2 ZINC000061966141 205291574 /nfs/dbraw/zinc/29/15/74/205291574.db2.gz PLSAMFPPVCEJRX-UHFFFAOYSA-N 1 1 358.486 4.393 1 0 FIAFMO C[N@@H+]1[C@@H]2CC[C@H]1C[C@H](c1ccc(Cl)cc1)[C@@H]2C(=O)Nc1cccc(F)n1 ZINC000073195667 205567582 /nfs/dbraw/zinc/56/75/82/205567582.db2.gz SKIKZARVXIZUJL-MKSNKDDYSA-N 1 1 373.859 4.079 1 0 FIAFMO Cc1ccc2c(c1)[C@H]1C[N@H+](CCCC(=O)c3ccc(F)cc3)CC[C@H]1N2C ZINC000169331681 206252437 /nfs/dbraw/zinc/25/24/37/206252437.db2.gz ITSNRBHKRKVFFB-IFMALSPDSA-N 1 1 366.480 4.405 1 0 FIAFMO C[C@@H](c1ccccc1)[N@H+]1C[C@@H](c2ccc3c(c2)OCO3)[C@@H]2C(=O)CCC[C@@H]21 ZINC000006487642 204249139 /nfs/dbraw/zinc/24/91/39/204249139.db2.gz UEVURCQRNLWTCZ-RJZVVRIISA-N 1 1 363.457 4.314 1 0 FIAFMO C[N@H+]1[C@@H]2CC[C@H]1[C@@H](COc1ccc3c(c1)OCO3)[C@H](c1ccc(F)cc1)C2 ZINC000013776983 204553104 /nfs/dbraw/zinc/55/31/04/204553104.db2.gz CUWDCKZGAWYXEX-GTAWCEEGSA-N 1 1 369.436 4.200 1 0 FIAFMO Cc1cc(=O)nc2n1-c1ccc(Cl)cc1C(c1ccccc1Cl)=[NH+]C2 ZINC000039247888 205045199 /nfs/dbraw/zinc/04/51/99/205045199.db2.gz LMVDCUMHQOCFPE-UHFFFAOYSA-N 1 1 370.239 4.199 1 0 FIAFMO CCc1cccc(C)c1CNc1cc(-c2ncnn2C)cn2c(C)c(C)[nH+]c12 ZINC000040973495 205086499 /nfs/dbraw/zinc/08/64/99/205086499.db2.gz IJGCNVPTZVEOMQ-UHFFFAOYSA-N 1 1 374.492 4.230 1 0 FIAFMO COc1cccc(C2=[NH+]CC(c3ccc(F)cc3)(c3ccc(F)cc3)N2)c1 ZINC000040430970 205070935 /nfs/dbraw/zinc/07/09/35/205070935.db2.gz DZURQODWAPWASI-UHFFFAOYSA-N 1 1 364.395 4.267 1 0 FIAFMO O=C(N[C@H]1CCN(c2cc[nH+]c3cc(Cl)ccc32)C1)c1cccc(F)c1 ZINC000045302723 205120430 /nfs/dbraw/zinc/12/04/30/205120430.db2.gz KIPNWLFESMGNBV-INIZCTEOSA-N 1 1 369.827 4.036 1 0 FIAFMO COc1ccc(NC(=O)NCCNc2cc[nH+]c3cc(Cl)ccc23)cc1 ZINC000058649918 205277214 /nfs/dbraw/zinc/27/72/14/205277214.db2.gz SHATZMLRJAGZOC-UHFFFAOYSA-N 1 1 370.840 4.130 1 0 FIAFMO C[NH+]1CCN(c2ccc(C(=O)[C@H]3C[C@@H]3c3ccc(Cl)cc3)cc2)CC1 ZINC000064559294 136133330 /nfs/dbraw/zinc/13/33/30/136133330.db2.gz USPSSAUXBPWGIY-UXHICEINSA-N 1 1 354.881 4.078 1 0 FIAFMO C[C@H](O)C[N@H+]1CCC[C@H]1c1cc(-c2ccncc2)c(-c2ccc(F)cc2)[nH]1 ZINC000036160970 205006958 /nfs/dbraw/zinc/00/69/58/205006958.db2.gz DGAHSQWDPUWZAR-BTYIYWSLSA-N 1 1 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Clc1cccc(-n2cc(C[N@H+]3CCc4[nH]nc(C5CCC5)c4C3)cn2)c1 ZINC000043082546 210046813 /nfs/dbraw/zinc/04/68/13/210046813.db2.gz UTUAGBCSAFRRBQ-UHFFFAOYSA-N 1 1 367.884 4.075 1 0 FIAFMO Clc1cccc(-n2cc(C[N@@H+]3CCc4n[nH]c(C5CCC5)c4C3)cn2)c1 ZINC000043082546 210046818 /nfs/dbraw/zinc/04/68/18/210046818.db2.gz UTUAGBCSAFRRBQ-UHFFFAOYSA-N 1 1 367.884 4.075 1 0 FIAFMO Clc1cccc(-n2cc(C[N@H+]3CCc4n[nH]c(C5CCC5)c4C3)cn2)c1 ZINC000043082546 210046824 /nfs/dbraw/zinc/04/68/24/210046824.db2.gz UTUAGBCSAFRRBQ-UHFFFAOYSA-N 1 1 367.884 4.075 1 0 FIAFMO COCOc1cccc(C[N@H+]2CC[C@@](C)(Oc3ccc(SC)cc3)C2)c1 ZINC000061904281 212027033 /nfs/dbraw/zinc/02/70/33/212027033.db2.gz CQOIQQFMIULGFE-OAQYLSRUSA-N 1 1 373.518 4.435 3 0 FIAFMO COc1cccc(C[N@H+]2CC[C@@](C)(Oc3cccc(Cl)c3)C2)c1OC ZINC000061904533 212026580 /nfs/dbraw/zinc/02/65/80/212026580.db2.gz AMWICKZQVIOVFN-HXUWFJFHSA-N 1 1 361.869 4.401 3 0 FIAFMO CSc1ccc(O[C@]2(C)CC[N@@H+](Cc3ccc4c(c3)OCCO4)C2)cc1 ZINC000061905088 212026061 /nfs/dbraw/zinc/02/60/61/212026061.db2.gz JKXSUYVRWMYMPC-OAQYLSRUSA-N 1 1 371.502 4.223 3 0 FIAFMO CO[C@](C(=O)OCC[C@@H]1CCC[N@H+]1C)(c1ccccc1)C1CCCCC1 ZINC000045167495 211811122 /nfs/dbraw/zinc/81/11/22/211811122.db2.gz BUABEPGVYMMDKB-RBBKRZOGSA-N 1 1 359.510 4.136 1 0 FIAFMO CCC[N@@H+](CCc1ccc(OC)cc1)C1Cc2cc(OC)c(OC)cc2C1 ZINC000013471430 211034241 /nfs/dbraw/zinc/03/42/41/211034241.db2.gz LVJNVXHDJDZJGN-UHFFFAOYSA-N 1 1 369.505 4.134 1 0 FIAFMO C[NH+]1CCN(c2cc3c(c4c5ccccc5[nH]c42)C(=O)CC(C)(C)C3)CC1 ZINC000001506765 132382113 /nfs/dbraw/zinc/38/21/13/132382113.db2.gz BGNRXAIMMGLBAV-UHFFFAOYSA-N 1 1 361.489 4.228 3 0 aggregator FIAFMO C[NH+]1CCN(c2ccc(C(=O)[C@H]3C[C@H]3c3ccc(Cl)cc3)cc2)CC1 ZINC000064559296 136133310 /nfs/dbraw/zinc/13/33/10/136133310.db2.gz USPSSAUXBPWGIY-PMACEKPBSA-N 1 1 354.881 4.078 1 0 FIAFMO C[NH+]1CCN(c2ccc(C(=O)[C@@H]3C[C@H]3c3ccc(Cl)cc3)cc2)CC1 ZINC000064559295 136133336 /nfs/dbraw/zinc/13/33/36/136133336.db2.gz USPSSAUXBPWGIY-VQTJNVASSA-N 1 1 354.881 4.078 1 0 FIAFMO CC[N@@H+]1CCc2c(c(C(C)(C)C)nn2C(=O)Nc2cc(C)ccc2F)C1 ZINC000096917475 222138580 /nfs/dbraw/zinc/13/85/80/222138580.db2.gz BKECJXJJFJOWGK-UHFFFAOYSA-N 1 1 358.461 4.086 1 0 FIAFMO CC[N@H+]1CCc2c(c(C(C)(C)C)nn2C(=O)Nc2cc(C)ccc2F)C1 ZINC000096917475 222138583 /nfs/dbraw/zinc/13/85/83/222138583.db2.gz BKECJXJJFJOWGK-UHFFFAOYSA-N 1 1 358.461 4.086 1 0 FIAFMO CC[N@@H+]1CCc2c(c(C(C)(C)C)nn2C(=O)Nc2c(C)cccc2C)C1 ZINC000096917467 222139206 /nfs/dbraw/zinc/13/92/06/222139206.db2.gz WMXSXVZGYVICMH-UHFFFAOYSA-N 1 1 354.498 4.256 1 0 FIAFMO CC[N@H+]1CCc2c(c(C(C)(C)C)nn2C(=O)Nc2c(C)cccc2C)C1 ZINC000096917467 222139208 /nfs/dbraw/zinc/13/92/08/222139208.db2.gz WMXSXVZGYVICMH-UHFFFAOYSA-N 1 1 354.498 4.256 1 0 FIAFMO CCCNC(=O)[C@@]1(C)CCC[N@@H+](Cc2ccccc2-c2ccccc2)C1 ZINC000061926346 212028284 /nfs/dbraw/zinc/02/82/84/212028284.db2.gz HVHQVUDECGUALK-QHCPKHFHSA-N 1 1 350.506 4.482 3 0 FIAFMO C[C@H]1CCC[N@H+]1[C@@H]1CCN(c2ccc(NC(=O)C3C(C)(C)C3(C)C)cc2)C1 ZINC000059262430 212014990 /nfs/dbraw/zinc/01/49/90/212014990.db2.gz ZETKRQDDYKMOPO-QFBILLFUSA-N 1 1 369.553 4.370 1 0 FIAFMO COc1ccc(Nc2ncc3c(n2)CC[N@@H+](Cc2ccc(C)s2)C3)cc1 ZINC000015778889 211142333 /nfs/dbraw/zinc/14/23/33/211142333.db2.gz CNFUKWXVUYZQDH-UHFFFAOYSA-N 1 1 366.490 4.157 1 0 FIAFMO COc1ccc(Nc2ncc3c(n2)CC[N@H+](Cc2ccc(C)s2)C3)cc1 ZINC000015778889 211142337 /nfs/dbraw/zinc/14/23/37/211142337.db2.gz CNFUKWXVUYZQDH-UHFFFAOYSA-N 1 1 366.490 4.157 1 0 FIAFMO COc1cccc2c1CCC[C@H]2C[N@@H+](C)CCc1ccc2c(c1)OCO2 ZINC000013761390 211058074 /nfs/dbraw/zinc/05/80/74/211058074.db2.gz MHXINXPTKUQZKP-KRWDZBQOSA-N 1 1 353.462 4.018 1 0 FIAFMO C[N@H+]1C[C@H](COC(=O)C2CCCCC2)C=C2c3cccc4[nH]cc(c43)C[C@H]21 ZINC000013793941 211059932 /nfs/dbraw/zinc/05/99/32/211059932.db2.gz NHINDOWVGVTFBF-QVKFZJNVSA-N 1 1 364.489 4.161 1 0 in-vitro FIAFMO CC(=O)Nc1ccc(C[N@@H+]2CC[C@]3(C)c4cc(O)ccc4C[C@H]2[C@H]3C)cc1 ZINC000013740364 211055373 /nfs/dbraw/zinc/05/53/73/211055373.db2.gz JWXPPVJRCLFJOJ-QABPDZFRSA-N 1 1 364.489 4.075 1 0 FIAFMO CC(C)Cc1[nH+]ccn1C[C@H]1CC(c2ccccc2)(c2ccccc2)C(=O)O1 ZINC000013651103 211046705 /nfs/dbraw/zinc/04/67/05/211046705.db2.gz YDBOXDBVMJRIMU-OAQYLSRUSA-N 1 1 374.484 4.383 1 0 FIAFMO O=C(Cc1ccc(Cl)c(Cl)c1)N1CCCC[C@H]1C[N@@H+]1CC=CCC1 ZINC000013449225 211033893 /nfs/dbraw/zinc/03/38/93/211033893.db2.gz ADAPJJJJIQWICU-INIZCTEOSA-N 1 1 367.320 4.179 1 0 FIAFMO C[C@@H]1CCC[N@H+]1[C@@H]1CCN(c2ccc(NC(=O)c3ccccc3F)cc2)C1 ZINC000096929238 222142648 /nfs/dbraw/zinc/14/26/48/222142648.db2.gz YKWKDJKRPXBHQV-VQIMIIECSA-N 1 1 367.468 4.141 1 0 FIAFMO COC(=O)[C@@H]1[C@@H]2CC[C@H](C[C@@H]1c1ccc(SC(F)(F)F)cc1)[N@H+]2C ZINC000169303860 222558907 /nfs/dbraw/zinc/55/89/07/222558907.db2.gz UVNCBAMPWZRVGM-RZFFKMDDSA-N 1 1 359.413 4.038 1 0 FIAFMO COc1ccc(C(OC2C[C@H]3CC[C@@H](C2)[N@@H+]3C)c2ccc(OC)cc2)cc1 ZINC000013737814 211056411 /nfs/dbraw/zinc/05/64/11/211056411.db2.gz UVTIKAPUYIWFDZ-QIDMFYOTSA-N 1 1 367.489 4.435 1 0 FIAFMO C[N@H+]1CC[C@H](c2ccc(Cl)cc2)[C@@H](CC(=O)NCc2ccccc2)C1 ZINC000013579473 211041068 /nfs/dbraw/zinc/04/10/68/211041068.db2.gz JVZFUFCDIAOQJH-AZUAARDMSA-N 1 1 356.897 4.082 1 0 FIAFMO O=C(NC[C@H]1CC[N@H+]2CCC[C@@H]1C2)c1ccccc1-c1cccc(Cl)c1 ZINC000049052658 221017923 /nfs/dbraw/zinc/01/79/23/221017923.db2.gz OQWMGAPGZMIOTJ-QZTJIDSGSA-N 1 1 368.908 4.469 1 0 FIAFMO Cn1c(C[NH+]2CCC(c3ccc(C(F)(F)F)cc3)CC2)nc2cnccc21 ZINC000071319382 221342394 /nfs/dbraw/zinc/34/23/94/221342394.db2.gz OPQVLALJVICCEZ-UHFFFAOYSA-N 1 1 374.410 4.367 1 0 FIAFMO Cc1cc(NC(=O)c2cccs2)ccc1N1CC[C@@H]([N@@H+]2CCC[C@@H]2C)C1 ZINC000096922463 222140356 /nfs/dbraw/zinc/14/03/56/222140356.db2.gz QDYLERBISXXLCK-FUHWJXTLSA-N 1 1 369.534 4.372 1 0 FIAFMO C[C@@H]1CCC[N@H+]1[C@@H]1CCN(c2ccc(NC(=O)c3cccs3)cc2)C1 ZINC000059276533 212015908 /nfs/dbraw/zinc/01/59/08/212015908.db2.gz FPNYXMREXNRRRR-CRAIPNDOSA-N 1 1 355.507 4.063 1 0 FIAFMO Cc1ccsc1C[N@@H+]1CCc2nc(Nc3ccccc3F)ncc2C1 ZINC000021639699 211318520 /nfs/dbraw/zinc/31/85/20/211318520.db2.gz VWWLCQBCCNUOJQ-UHFFFAOYSA-N 1 1 354.454 4.288 1 0 FIAFMO Cc1ccsc1C[N@H+]1CCc2nc(Nc3ccccc3F)ncc2C1 ZINC000021639699 211318525 /nfs/dbraw/zinc/31/85/25/211318525.db2.gz VWWLCQBCCNUOJQ-UHFFFAOYSA-N 1 1 354.454 4.288 1 0 FIAFMO COc1ccc(C(=O)c2c(C)n(C[C@H]3CCC[N@H+]3C)c3ccccc32)cc1 ZINC000013781963 211059548 /nfs/dbraw/zinc/05/95/48/211059548.db2.gz ZSUIOMKJDWYWBQ-GOSISDBHSA-N 1 1 362.473 4.284 1 0 FIAFMO CCCCC[C@@H](C)NC(=O)[C@@H]1C=C2c3cccc4[nH]cc(c43)C[C@H]2[N@H+](C)C1 ZINC000013740711 211055801 /nfs/dbraw/zinc/05/58/01/211055801.db2.gz HTJZHVCGODLWLI-QLVMHMETSA-N 1 1 365.521 4.123 1 0 FIAFMO COc1ccc(OCCC[N@@H+]2CCc3c(c4ccccc4n3C)C2)cc1 ZINC000013526506 211038070 /nfs/dbraw/zinc/03/80/70/211038070.db2.gz RZKWGELIDXAZFB-UHFFFAOYSA-N 1 1 350.462 4.014 1 0 FIAFMO COc1ccc(OCCC[N@H+]2CCc3c(c4ccccc4n3C)C2)cc1 ZINC000013526506 211038075 /nfs/dbraw/zinc/03/80/75/211038075.db2.gz RZKWGELIDXAZFB-UHFFFAOYSA-N 1 1 350.462 4.014 1 0 FIAFMO CCOc1cc(-c2[nH+]c3c(C)cccn3c2NC[C@@H]2CCCO2)ccc1O ZINC000000883891 210285919 /nfs/dbraw/zinc/28/59/19/210285919.db2.gz VQSUUBUHENNWAL-INIZCTEOSA-N 1 1 367.449 4.005 3 0 FIAFMO C[C@@H]1CCC[N@H+]1[C@@H]1CCN(c2ccc(NC(=O)c3cccc(F)c3)cc2)C1 ZINC000096929236 222142110 /nfs/dbraw/zinc/14/21/10/222142110.db2.gz KKKDKPNLCGIUKS-IIBYNOLFSA-N 1 1 367.468 4.141 1 0 FIAFMO CCCCCn1c2ccccc2c2cc(C(=O)N3CC[NH+](C)CC3)ccc21 ZINC000096938071 222144146 /nfs/dbraw/zinc/14/41/46/222144146.db2.gz JTSCTLNYUWJURQ-UHFFFAOYSA-N 1 1 363.505 4.372 1 0 FIAFMO NCC[N@H+]1[C@@H]2CC[C@H]1C[C@@H](OC(c1ccc(F)cc1)c1ccc(F)cc1)C2 ZINC000101061044 222260772 /nfs/dbraw/zinc/26/07/72/222260772.db2.gz HKONLYZKJHOXAP-AERCQKQUSA-N 1 1 372.459 4.025 1 0 FIAFMO NCC[N@@H+]1[C@@H]2CC[C@H]1C[C@@H](OC(c1ccc(F)cc1)c1ccc(F)cc1)C2 ZINC000101061044 222260774 /nfs/dbraw/zinc/26/07/74/222260774.db2.gz HKONLYZKJHOXAP-AERCQKQUSA-N 1 1 372.459 4.025 1 0 FIAFMO C[C@@H](C[18F])OC(=O)[C@H]1[C@@H]2CC[C@@H](C[N@H+]2C)C[C@@H]1c1ccc(Cl)cc1 ZINC000169292640 222557436 /nfs/dbraw/zinc/55/74/36/222557436.db2.gz ZSLWUVZDXDAKIP-VNSGRDOFSA-N 1 1 352.868 4.055 1 0 FIAFMO c1ccc(Cc2ccc(OC[C@@H]3C[N@H+](Cc4ccccc4)CCN3)cc2)cc1 ZINC000049089064 581091957 /nfs/dbraw/zinc/09/19/57/581091957.db2.gz POXGQRTZXDIFDA-DEOSSOPVSA-N 1 1 372.512 4.130 1 0 FIAFMO c1ccc(Cc2ccc(OC[C@@H]3C[N@@H+](Cc4ccccc4)CCN3)cc2)cc1 ZINC000049089064 581091958 /nfs/dbraw/zinc/09/19/58/581091958.db2.gz POXGQRTZXDIFDA-DEOSSOPVSA-N 1 1 372.512 4.130 1 0 FIAFMO Nc1[nH+]cnc2c1c(-c1ccc(Oc3ccccc3)cc1)cn2[C@@H]1CCOC1 ZINC000008582028 581098421 /nfs/dbraw/zinc/09/84/21/581098421.db2.gz GONCOGHZCWCVGP-MRXNPFEDSA-N 1 1 372.428 4.434 1 0 FIAFMO C[C@@H](C[N@H+]1CC[C@@]2(C)C[C@@H]1Cc1c(O)cccc12)OCc1ccccc1 ZINC000027207124 211460106 /nfs/dbraw/zinc/46/01/06/211460106.db2.gz OQHMIQWXKSUMDL-LTMIRXACSA-N 1 1 351.490 4.276 1 0 FIAFMO COc1cccc2c1CCC[C@@H]2C[N@@H+](C)CCc1ccc2c(c1)OCO2 ZINC000013761389 211057569 /nfs/dbraw/zinc/05/75/69/211057569.db2.gz MHXINXPTKUQZKP-QGZVFWFLSA-N 1 1 353.462 4.018 1 0 FIAFMO COc1cccc2c1CCC[C@H]2C[N@@H+](C)CCc1ccc2c(c1)NCC2 ZINC000013761434 211058845 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FIAFMO Cc1cccc(N2CC[N@H+](Cc3coc(-c4ccc(O)cc4)n3)C[C@@H]2C)c1 ZINC000072183944 136143840 /nfs/dbraw/zinc/14/38/40/136143840.db2.gz FGRZEGSXAJTYQX-KRWDZBQOSA-N 1 1 363.461 4.066 1 0 FIAFMO C[C@@H](C[18F])OC(=O)[C@@H]1[C@@H]2CC[C@@H](C[N@H+]2C)C[C@@H]1c1ccc(Cl)cc1 ZINC000103184951 222323633 /nfs/dbraw/zinc/32/36/33/222323633.db2.gz ZSLWUVZDXDAKIP-RFQRYJGXSA-N 1 1 352.868 4.055 1 0 FIAFMO C[NH+]1CCN(CCCCOc2ccccc2/C=C/c2ccccc2)CC1 ZINC000027728892 210244256 /nfs/dbraw/zinc/24/42/56/210244256.db2.gz HAKLQTHHIPSGRP-BUHFOSPRSA-N 1 1 350.506 4.263 1 0 FIAFMO COc1ccc(C2=C(c3ccc(O)cc3)C[N@H+]3CCC[C@@H]3C2)cc1OC ZINC000014696006 210181083 /nfs/dbraw/zinc/18/10/83/210181083.db2.gz JOMCLUGDXHCAGV-QGZVFWFLSA-N 1 1 351.446 4.188 1 0 FIAFMO CCCNC(=O)[C@@]1(C)CCC[N@@H+](Cc2ccc(-c3ccccc3)cc2)C1 ZINC000061907729 212026775 /nfs/dbraw/zinc/02/67/75/212026775.db2.gz DVYGGEJYRWKRAJ-QHCPKHFHSA-N 1 1 350.506 4.482 3 0 FIAFMO C[N@@H+]1[C@@H]2CC[C@H]1CC(NC(=O)Nc1ccccc1Oc1ccccc1)C2 ZINC000029569041 211515014 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BKKGVUYVPORNKS-MJXBJDOJSA-N 1 1 372.468 4.239 1 0 FIAFMO COC(=O)[C@@H]1[C@H]2CC[C@@H](C[C@@H]1c1ccc(F)cc1)[N@H+]2Cc1ccccc1 ZINC000013652187 211045542 /nfs/dbraw/zinc/04/55/42/211045542.db2.gz AOTHPBKOMYVVMW-BQJUDKOJSA-N 1 1 353.437 4.135 1 0 FIAFMO CC(=O)c1cccc(NC(=O)NC2C[C@H]3CCC[C@@H](C2)[N@@H+]3CC(C)C)c1 ZINC000004886503 210574279 /nfs/dbraw/zinc/57/42/79/210574279.db2.gz PVWFPVREPQVZNU-IHWFROFDSA-N 1 1 357.498 4.052 3 0 FIAFMO C[C@H]1Oc2ccc(C[N@@H+]3CC=C(c4ccc(Cl)cc4)CC3)cc2NC1=O ZINC000096274121 222108604 /nfs/dbraw/zinc/10/86/04/222108604.db2.gz UXKGKMDPTXLNNA-CQSZACIVSA-N 1 1 368.864 4.349 1 0 FIAFMO CC[C@@H]1SCCC(=O)N1CCCNc1cc[nH+]c2cc(Cl)ccc12 ZINC000098082411 222226512 /nfs/dbraw/zinc/22/65/12/222226512.db2.gz QIVKXEKUBFRDMD-SFHVURJKSA-N 1 1 363.914 4.392 1 0 FIAFMO CC[N@@H+]1CCC[C@H](n2cc(S(=O)(=O)c3ccccc3)c3ccccc32)C1 ZINC000034065807 210246458 /nfs/dbraw/zinc/24/64/58/210246458.db2.gz JWXKHYYJTARSOV-KRWDZBQOSA-N 1 1 368.502 4.131 1 0 FIAFMO CC[N@H+]1CCC[C@H](n2cc(S(=O)(=O)c3ccccc3)c3ccccc32)C1 ZINC000034065807 210246460 /nfs/dbraw/zinc/24/64/60/210246460.db2.gz JWXKHYYJTARSOV-KRWDZBQOSA-N 1 1 368.502 4.131 1 0 FIAFMO O[C@H]1CCC[N@@H+](CCCCOc2ccccc2/C=C/c2ccccc2)C1 ZINC000027714054 210242886 /nfs/dbraw/zinc/24/28/86/210242886.db2.gz QLOAZMJZUITTOX-FRFYRWIFSA-N 1 1 351.490 4.473 1 0 FIAFMO c1ccc(C2(C[N@@H+]3CCNC[C@H]3Cc3cccc4ccccc43)CC2)cc1 ZINC000061711160 212024608 /nfs/dbraw/zinc/02/46/08/212024608.db2.gz IRMLBVGBZYXZNV-HSZRJFAPSA-N 1 1 356.513 4.388 3 0 FIAFMO c1ccc(C2(CN3CC[NH2+]C[C@H]3Cc3cccc4ccccc43)CC2)cc1 ZINC000061711160 212024613 /nfs/dbraw/zinc/02/46/13/212024613.db2.gz IRMLBVGBZYXZNV-HSZRJFAPSA-N 1 1 356.513 4.388 3 0 FIAFMO CCNC(=O)[C@@H]1CCC[N@@H+](Cc2cc(C(F)(F)F)ccc2Cl)CC1 ZINC000061906125 212026299 /nfs/dbraw/zinc/02/62/99/212026299.db2.gz QZFJAMOWNUNMME-GFCCVEGCSA-N 1 1 362.823 4.097 3 0 FIAFMO FC(F)(F)Oc1ccccc1C[NH2+][C@H]1CCCN[C@H]1c1ccccc1 ZINC000022442017 211350934 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C[C@@H]1Oc2cc(C[N@@H+]3CC=C(c4ccc(Cl)cc4)CC3)ccc2NC1=O ZINC000096274152 222108919 /nfs/dbraw/zinc/10/89/19/222108919.db2.gz IOEFGYJFRPPBNM-AWEZNQCLSA-N 1 1 368.864 4.349 1 0 FIAFMO C[N@@H+]1[C@@H]2CC[C@H]1CC(NC(=O)n1cc(-c3ccccc3)c3ccccc31)C2 ZINC000000838089 219328941 /nfs/dbraw/zinc/32/89/41/219328941.db2.gz VWPSUDFXFCKZHR-YQQQUEKLSA-N 1 1 359.473 4.491 1 0 FIAFMO CC(C)C[C@@H](CSc1ccccc1)N1CC[N@@H+](CC(C)C)CCC1=O ZINC000012474402 220000707 /nfs/dbraw/zinc/00/07/07/220000707.db2.gz HFRYUMKLTMJXMI-IBGZPJMESA-N 1 1 362.583 4.384 3 0 FIAFMO CCCCc1cc(-c2ccccc2)cc(-c2ccccc2)[n+]1-c1nn[nH]n1 ZINC000013472133 220068328 /nfs/dbraw/zinc/06/83/28/220068328.db2.gz ZHPXMWLTROTDCH-UHFFFAOYSA-N 1 1 356.453 4.153 1 0 FIAFMO COc1ccc2c(c1)CCC[C@@H]2C[N@@H+](C)CCc1ccc2c(c1)OCO2 ZINC000013761391 220093134 /nfs/dbraw/zinc/09/31/34/220093134.db2.gz KPQSBSMTIXJNED-GOSISDBHSA-N 1 1 353.462 4.018 1 0 FIAFMO Cc1ccc([C@@H]2OC(=O)O[C@@]3(c4ccc(C)cc4)CC[N@H+](C)C[C@@H]23)cc1 ZINC000013804581 220096016 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C[N@H+]1[C@@H]2CC[C@H]1[C@H](COc1ccc3c(c1)OCO3)[C@@H](c1ccc(F)cc1)C2 ZINC000013776988 220094678 /nfs/dbraw/zinc/09/46/78/220094678.db2.gz CUWDCKZGAWYXEX-AFYVEPGGSA-N 1 1 369.436 4.200 1 0 FIAFMO O=C1Nc2cccc3c2[C@@]1(CCCC[N@H+]1CCc2ccccc2C1)CCC3 ZINC000013817848 220097312 /nfs/dbraw/zinc/09/73/12/220097312.db2.gz PUBJWCSGOQBHSX-XMMPIXPASA-N 1 1 360.501 4.441 1 0 FIAFMO CN(Cc1ncc2ccccc2c1C[NH+](C)C)[C@H]1CCCc2cccnc21 ZINC000049089546 221018971 /nfs/dbraw/zinc/01/89/71/221018971.db2.gz QSDDMCBQTGWONN-QFIPXVFZSA-N 1 1 360.505 4.201 1 0 FIAFMO O=C(NCCNc1cc[nH+]c2cc(Cl)ccc12)Nc1ccc(F)cc1 ZINC000058582819 221121740 /nfs/dbraw/zinc/12/17/40/221121740.db2.gz GCWUADMDCHNCOO-UHFFFAOYSA-N 1 1 358.804 4.261 1 0 FIAFMO C[C@H]1C[N@H+](Cc2nc3ncccc3n2C)CC[C@H]1c1ccc(Cl)cc1F ZINC000071316141 221342070 /nfs/dbraw/zinc/34/20/70/221342070.db2.gz HUDWYYYFRVUKIA-DZGCQCFKSA-N 1 1 372.875 4.386 1 0 FIAFMO C[C@H]1C[N@@H+](Cc2nc3ncccc3n2C)CC[C@H]1c1ccc(Cl)cc1F ZINC000071316141 221342074 /nfs/dbraw/zinc/34/20/74/221342074.db2.gz HUDWYYYFRVUKIA-DZGCQCFKSA-N 1 1 372.875 4.386 1 0 FIAFMO CC[NH+]1CCN(c2cc3[nH]c(SC(C)(C)C)nc3cc2Cl)CC1 ZINC000040880197 136120496 /nfs/dbraw/zinc/12/04/96/136120496.db2.gz BXEZVGPBFXFSKW-UHFFFAOYSA-N 1 1 352.935 4.249 1 0 FIAFMO CC[NH+]1CCN(c2cc3nc(SC(C)(C)C)[nH]c3cc2Cl)CC1 ZINC000040880197 136120497 /nfs/dbraw/zinc/12/04/97/136120497.db2.gz BXEZVGPBFXFSKW-UHFFFAOYSA-N 1 1 352.935 4.249 1 0 FIAFMO COc1ccc(C2=C(c3ccc(O)cc3)C[N@H+]3CCC[C@H]3C2)cc1OC ZINC000014696008 291082146 /nfs/dbraw/zinc/08/21/46/291082146.db2.gz JOMCLUGDXHCAGV-KRWDZBQOSA-N 1 1 351.446 4.188 1 0 biogenic,in-vitro FIAFMO Cc1ccc([C@@H]2OC(=O)O[C@]3(c4ccc(C)cc4)CC[N@H+](C)C[C@@H]23)cc1 ZINC000013804578 220096111 /nfs/dbraw/zinc/09/61/11/220096111.db2.gz BGZGKVAVORWNIY-ONTIZHBOSA-N 1 1 351.446 4.359 1 0 FIAFMO O=C1Nc2cccc3c2[C@@]1(CCCC[N@H+]1CCc2occc2C1)CCC3 ZINC000013817860 220096760 /nfs/dbraw/zinc/09/67/60/220096760.db2.gz HYPWGIMZDOLBLN-JOCHJYFZSA-N 1 1 350.462 4.034 1 0 FIAFMO C=C(c1ccccc1)c1ccc([C@H]2C[C@@H]3CC[C@H]([C@H]2C(=O)OC)[N@@H+]3C)cc1 ZINC000013491018 220069986 /nfs/dbraw/zinc/06/99/86/220069986.db2.gz HVLZZLCPCRNKEL-AFXVXQJMSA-N 1 1 361.485 4.487 1 0 FIAFMO Cc1noc(CSC[C@H]2C[N@@H+](C)CC[C@@H]2c2ccc(Cl)cc2)n1 ZINC000013584890 220076815 /nfs/dbraw/zinc/07/68/15/220076815.db2.gz ZDFZEYIOEFWTFE-GDBMZVCRSA-N 1 1 351.903 4.000 1 0 FIAFMO CO[C@H]1CCC[N@H+](C2CCN(c3cccc(-c4csc(C)n4)c3)CC2)C1 ZINC000063871749 221145177 /nfs/dbraw/zinc/14/51/77/221145177.db2.gz NECMMYGAQPLCBZ-FQEVSTJZSA-N 1 1 371.550 4.198 1 0 FIAFMO C[C@H]1CCC[N@H+]1[C@@H]1CCN(c2ccc(NC(=O)c3ccccc3F)cc2)C1 ZINC000096929239 222142088 /nfs/dbraw/zinc/14/20/88/222142088.db2.gz YKWKDJKRPXBHQV-QFBILLFUSA-N 1 1 367.468 4.141 1 0 FIAFMO CC(C)(C)NC(=O)N[C@H]1CC[C@H](CC[N@H+]2CCc3ccccc3C2)CC1 ZINC000103283905 222332399 /nfs/dbraw/zinc/33/23/99/222332399.db2.gz ZEQMTWIDCFWVDG-MSEWRSJXSA-N 1 1 357.542 4.091 1 0 FIAFMO COC(=O)[C@H]1C[N@@H+](CCc2ccccc2)CC[C@@H]1c1ccc(Cl)cc1 ZINC000013475004 220069774 /nfs/dbraw/zinc/06/97/74/220069774.db2.gz BGZDNABQVVRBEL-UXHICEINSA-N 1 1 357.881 4.161 1 0 FIAFMO COc1cccc2c1CCC[C@H]2C[N@@H+](C)CCc1ccc2c(c1)OCC2 ZINC000013761420 220093878 /nfs/dbraw/zinc/09/38/78/220093878.db2.gz OCEYWZYUHMZFIR-IBGZPJMESA-N 1 1 351.490 4.225 1 0 FIAFMO C[N@H+]1C[C@@H]2C[C@H]1CN2c1ccc(-c2ccc3[nH]c(C(F)(F)F)cc3c2)cn1 ZINC000049051192 221017781 /nfs/dbraw/zinc/01/77/81/221017781.db2.gz NVAIDUCTTKMBKT-HOTGVXAUSA-N 1 1 372.394 4.141 1 0 FIAFMO Clc1ccc(N2CC[C@H]3CC[C@@H](C2)[N@H+]3Cc2c[nH]c3ncccc23)cc1 ZINC000058536462 221121010 /nfs/dbraw/zinc/12/10/10/221121010.db2.gz UPZQTOBGZYRXMC-MOPGFXCFSA-N 1 1 366.896 4.460 1 0 FIAFMO [NH3+][C@H](c1csc(NC(=O)Nc2cccc(Cl)c2)n1)c1ccccc1 ZINC000061898700 221136044 /nfs/dbraw/zinc/13/60/44/221136044.db2.gz WJKRVXRPQBODIA-HNNXBMFYSA-N 1 1 358.854 4.489 3 0 FIAFMO O=C(C[NH+]1CCCC1)NN1c2ccccc2Sc2ccc(Cl)cc21 ZINC000073163725 136149909 /nfs/dbraw/zinc/14/99/09/136149909.db2.gz WAIVAUWOHYEOFD-UHFFFAOYSA-N 1 1 359.882 4.070 1 0 FIAFMO O[C@@]1(c2ccc(F)cc2)C[C@H]2CC[C@@H](C1)[N@@H+]2Cc1c[nH]c2ccccc12 ZINC000101185059 222265106 /nfs/dbraw/zinc/26/51/06/222265106.db2.gz LEBXHMQTGORPIS-NGRWLJPCSA-N 1 1 350.437 4.322 1 0 FIAFMO CC(=O)Nc1cccc([C@]2(C)CC[N@H+](CCc3ccccc3)C[C@@H]2C)c1 ZINC000013587973 220076802 /nfs/dbraw/zinc/07/68/02/220076802.db2.gz DSKWWUVQDXHXCE-FDDCHVKYSA-N 1 1 350.506 4.487 1 0 FIAFMO C[N@@H+]1[C@@H]2CC[C@H]1C[C@H](c1ccc(F)cc1)[C@@H]2COc1ccc2c(c1)OCO2 ZINC000013776966 220093442 /nfs/dbraw/zinc/09/34/42/220093442.db2.gz CUWDCKZGAWYXEX-OJAHFUOMSA-N 1 1 369.436 4.200 1 0 FIAFMO COc1ccc(C(=O)c2cn(C[C@H]3CCCC[N@H+]3C)c3ccccc23)cc1 ZINC000013781965 220094655 /nfs/dbraw/zinc/09/46/55/220094655.db2.gz VFWLFYIKEQOJRN-GOSISDBHSA-N 1 1 362.473 4.365 1 0 FIAFMO CC[C@H]1CC(=O)C[C@@]23CC[N@@H+](CC4CCC4)[C@@H](Cc4ccc(O)cc42)[C@H]13 ZINC000029483803 220605059 /nfs/dbraw/zinc/60/50/59/220605059.db2.gz UMODTPQPINIWKV-KKPKCPPISA-N 1 1 353.506 4.066 1 0 FIAFMO CCc1cc2c(s1)Nc1ccc(F)cc1N=C2N1CC[N@@H+](C)[C@@H](C)C1 ZINC000053059668 221041375 /nfs/dbraw/zinc/04/13/75/221041375.db2.gz IMZYOZMMPLONHQ-LBPRGKRZSA-N 1 1 358.486 4.221 1 0 FIAFMO CCCNC(=O)[C@]1(C)CCC[N@@H+](Cc2ccc(-c3ccccc3)cc2)C1 ZINC000061907728 221136859 /nfs/dbraw/zinc/13/68/59/221136859.db2.gz DVYGGEJYRWKRAJ-HSZRJFAPSA-N 1 1 350.506 4.482 3 0 FIAFMO CCCNC(=O)[C@]1(C)CCC[N@@H+](Cc2ccccc2-c2ccccc2)C1 ZINC000061926345 221137262 /nfs/dbraw/zinc/13/72/62/221137262.db2.gz HVHQVUDECGUALK-HSZRJFAPSA-N 1 1 350.506 4.482 3 0 FIAFMO CCC[N@@H+](C)C[C@H](C(C)C)N(C)C(=O)Cc1ccc(Cl)c(Cl)c1 ZINC000013446345 220068321 /nfs/dbraw/zinc/06/83/21/220068321.db2.gz TXQGZCZQFMLNSO-QGZVFWFLSA-N 1 1 359.341 4.361 1 0 FIAFMO C[NH2+]CCCC[N@@H+]1CCc2cc(Cl)c([O-])cc2[C@@H](c2ccccc2)C1 ZINC000013743900 220091999 /nfs/dbraw/zinc/09/19/99/220091999.db2.gz JQYPCXSMFIVWTI-LJQANCHMSA-N 1 1 358.913 4.035 1 0 FIAFMO C[NH2+]CCCC[N@H+]1CCc2cc(Cl)c([O-])cc2[C@@H](c2ccccc2)C1 ZINC000013743900 220092003 /nfs/dbraw/zinc/09/20/03/220092003.db2.gz JQYPCXSMFIVWTI-LJQANCHMSA-N 1 1 358.913 4.035 1 0 FIAFMO COc1cccc2c1CCC[C@H]2C[N@@H+](C)CCc1ccc2c(c1)COC2 ZINC000013761422 220093368 /nfs/dbraw/zinc/09/33/68/220093368.db2.gz AEYXBENLNPAYSV-SFHVURJKSA-N 1 1 351.490 4.320 1 0 FIAFMO COc1ccc(C2=C(c3ccc(OC)c(OC)c3)C[C@H]3CCC[N@H+]3C2)cc1 ZINC000014695996 220130051 /nfs/dbraw/zinc/13/00/51/220130051.db2.gz WOAHFBLGXWXVSL-GOSISDBHSA-N 1 1 365.473 4.491 1 0 biogenic,in-vitro FIAFMO CCCNC(=O)[C@@]1(C)CC[N@@H+](Cc2cc(C(F)(F)F)ccc2Cl)C1 ZINC000061895677 221135135 /nfs/dbraw/zinc/13/51/35/221135135.db2.gz JJBXTURMBLPEOL-INIZCTEOSA-N 1 1 362.823 4.097 3 0 FIAFMO CCc1ccc(O[C@]2(C)CC[N@@H+](Cc3ccc4c(c3)OCCO4)C2)cc1 ZINC000061903851 221137306 /nfs/dbraw/zinc/13/73/06/221137306.db2.gz HOGGOCDYAINOFA-JOCHJYFZSA-N 1 1 353.462 4.064 3 0 FIAFMO [NH3+][C@@H](C(=O)Nc1ccc(Cl)cc1C(=O)c1ccccc1)c1ccccc1 ZINC000071282077 221338575 /nfs/dbraw/zinc/33/85/75/221338575.db2.gz ZPMICTIIYVCALK-LJQANCHMSA-N 1 1 364.832 4.210 1 0 FIAFMO CC(C)c1cccc(-c2cccc3nc(Nc4cc[nH+]c(CO)c4)nn32)c1 ZINC000096282545 222110917 /nfs/dbraw/zinc/11/09/17/222110917.db2.gz LFBSGSKFVJYZDC-UHFFFAOYSA-N 1 1 359.433 4.151 1 0 FIAFMO CC[N@@H+]1CCc2c(c(C(C)(C)C)nn2C(=O)Nc2ccc(C)cc2C)C1 ZINC000096917471 222139238 /nfs/dbraw/zinc/13/92/38/222139238.db2.gz WGBPGWIIGPMVJC-UHFFFAOYSA-N 1 1 354.498 4.256 1 0 FIAFMO CC[N@H+]1CCc2c(c(C(C)(C)C)nn2C(=O)Nc2ccc(C)cc2C)C1 ZINC000096917471 222139241 /nfs/dbraw/zinc/13/92/41/222139241.db2.gz WGBPGWIIGPMVJC-UHFFFAOYSA-N 1 1 354.498 4.256 1 0 FIAFMO Nc1[nH+]cnc2c1c(-c1ccc(Oc3ccccc3)cc1)cn2[C@H]1CCOC1 ZINC000008582029 581098453 /nfs/dbraw/zinc/09/84/53/581098453.db2.gz GONCOGHZCWCVGP-INIZCTEOSA-N 1 1 372.428 4.434 1 0 FIAFMO C[C@H]1C[N@@H+](Cc2cccc(Cl)c2)CC[C@@]1(C)c1cccc(C(N)=O)c1 ZINC000013587992 220077171 /nfs/dbraw/zinc/07/71/71/220077171.db2.gz CIWNAGFVIRHUEY-YCRPNKLZSA-N 1 1 356.897 4.239 1 0 FIAFMO C[N@@H+](CCc1ccc2c(c1)OCO2)C[C@@H]1CC[C@H]2CCOc3cccc1c32 ZINC000013761411 220092905 /nfs/dbraw/zinc/09/29/05/220092905.db2.gz NXQMDHCUAYGGFA-ROUUACIJSA-N 1 1 365.473 4.333 1 0 FIAFMO O=C1Nc2cccc3c2[C@]1(CCCC[N@H+]1CCc2ccccc2C1)CCC3 ZINC000013817845 220096691 /nfs/dbraw/zinc/09/66/91/220096691.db2.gz PUBJWCSGOQBHSX-DEOSSOPVSA-N 1 1 360.501 4.441 1 0 FIAFMO [NH3+]CCCCN(Cc1nc2ccccc2s1)[C@H]1CCCc2cccnc21 ZINC000049089453 221018808 /nfs/dbraw/zinc/01/88/08/221018808.db2.gz HDPDPZTXBSYONE-SFHVURJKSA-N 1 1 366.534 4.310 1 0 FIAFMO