smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C([O-])c1ccccc1-c1ccc(C[N@H+]2CC[C@@H](Cc3cccnc3)C2)cc1 ZINC000257228265 223029278 /nfs/dbraw/zinc/02/92/78/223029278.db2.gz FTFNBAXKYXXXJF-FQEVSTJZSA-N 0 1 372.468 4.511 40 0 FJABMN O=C([O-])c1ccc2[nH]cc(CCCC[N@@H+]3CC=C(c4ccccc4)CC3)c2c1 ZINC000001533114 204012495 /nfs/dbraw/zinc/01/24/95/204012495.db2.gz AFSOIHMEOKEZJF-UHFFFAOYSA-N 0 1 374.484 4.978 40 0 investigational FJABMN COc1ccccc1[C@H]1[C@H]2CCCC[C@]2(O)CCN1Cc1ccccc1F ZINC000005151107 204194280 /nfs/dbraw/zinc/19/42/80/204194280.db2.gz KDSGEFWXLQJWCW-OIBXWCBGSA-N 0 1 369.480 4.703 40 0 FJABMN Cc1nnc([N-]c2cccc(C3CC[NH+](C[C@H]4CC=CCC4)CC3)n2)s1 ZINC000072376181 205523272 /nfs/dbraw/zinc/52/32/72/205523272.db2.gz NMARUWCPYUILIL-INIZCTEOSA-N 0 1 369.538 4.521 40 0 FJABMN COc1ccccc1C1(NCc2cc3c(c(Cl)c2)OCO3)CCCC1 ZINC000013998186 206307952 /nfs/dbraw/zinc/30/79/52/206307952.db2.gz WBVDDSLKLYYQJM-UHFFFAOYSA-N 0 1 359.853 4.636 40 0 FJABMN CCn1cc(CN2CCCCC[C@@H]2c2cc(-c3ccc(F)cc3)no2)cn1 ZINC000019524918 211227421 /nfs/dbraw/zinc/22/74/21/211227421.db2.gz WYWAADLCRUJQMY-HXUWFJFHSA-N 0 1 368.456 4.814 40 0 FJABMN c1csc([C@H](Cc2ccsc2)NCc2cccc3ncccc23)n1 ZINC000019293252 211213466 /nfs/dbraw/zinc/21/34/66/211213466.db2.gz HIJWZVVSGSBEQL-SFHVURJKSA-N 0 1 351.500 4.826 40 0 FJABMN Cc1ccc(C)c(S(=O)(=O)Nc2ccccc2Oc2ccccc2)c1 ZINC000014257149 211088177 /nfs/dbraw/zinc/08/81/77/211088177.db2.gz UBUZHFHACMJONT-UHFFFAOYSA-N 0 1 353.443 4.897 40 0 FJABMN COc1ccc2c(c1)CCN(c1cc(NC3CCCC3)nc(C(C)C)n1)C2 ZINC000329067570 132373204 /nfs/dbraw/zinc/37/32/04/132373204.db2.gz YIRSUTBRYOMXKT-UHFFFAOYSA-N 0 1 366.509 4.526 40 0 FJABMN CC(C)c1nc(NC2CCCCC2)cc(N2CCc3ccccc3C2)n1 ZINC000329066973 132373271 /nfs/dbraw/zinc/37/32/71/132373271.db2.gz YFHRDPXPSMNXOP-UHFFFAOYSA-N 0 1 350.510 4.907 40 0 FJABMN FC(F)(F)c1cccc(-c2c(=S)[nH][nH]c2-c2ccc(Cl)nc2)c1 ZINC000100502317 222244947 /nfs/dbraw/zinc/24/49/47/222244947.db2.gz RLRAXZKONQCMMA-GFCCVEGCSA-N 0 1 355.772 4.584 40 0 FJABMN O=C(Nc1ccccc1)N1CC[C@@]2(CCC[N@@H+]2Cc2ccc(Cl)cc2)C1 ZINC000096089462 570475254 /nfs/dbraw/zinc/47/52/54/570475254.db2.gz OTDVIMPNVSQIBT-NRFANRHFSA-N 0 1 369.896 4.612 40 0 FJABMN O=C(Nc1ccccc1)N1CC[C@@]2(CCCN2Cc2ccc(Cl)cc2)C1 ZINC000096089462 570475259 /nfs/dbraw/zinc/47/52/59/570475259.db2.gz OTDVIMPNVSQIBT-NRFANRHFSA-N 0 1 369.896 4.612 40 0 FJABMN CCN1CCC[C@@H]1c1cccnc1N(C(=O)OC(C)(C)C)C1CCCC1 ZINC000072215613 570527579 /nfs/dbraw/zinc/52/75/79/570527579.db2.gz KJXMQVPOIUMVRT-GOSISDBHSA-N 0 1 359.514 4.923 40 0 FJABMN CCCCc1ccc(NS(=O)(=O)c2cc(C(C)C)ccc2OC)cc1 ZINC000408700924 570655373 /nfs/dbraw/zinc/65/53/73/570655373.db2.gz OHLVODMKHZTLEA-UHFFFAOYSA-N 0 1 361.507 4.962 40 0 FJABMN Cc1ccc(C)c(NC(=O)C2CCN(Cc3ccc(Cl)cc3)CC2)c1 ZINC000009063371 570797028 /nfs/dbraw/zinc/79/70/28/570797028.db2.gz JQCGSGTXHHGCJX-UHFFFAOYSA-N 0 1 356.897 4.808 40 0 FJABMN O=c1cc(CSc2nc3ccccc3s2)[nH]n1-c1ccc(F)cc1 ZINC000014162650 570845013 /nfs/dbraw/zinc/84/50/13/570845013.db2.gz FWWGCJFMJJBLRM-UHFFFAOYSA-N 0 1 357.435 4.619 40 0 FJABMN CCCC[C@H](CC)CNC(=O)C1CCN(Cc2ccc(Cl)cc2)CC1 ZINC000224536200 570992684 /nfs/dbraw/zinc/99/26/84/570992684.db2.gz QTAXQSLQAFJCEL-KRWDZBQOSA-N 0 1 364.961 4.885 40 0 FJABMN Cc1ccc(NC(=O)C2CCN(Cc3cccc(Cl)c3)CC2)c(C)c1 ZINC000039762987 571023509 /nfs/dbraw/zinc/02/35/09/571023509.db2.gz WTPSYCNLPIXDNT-UHFFFAOYSA-N 0 1 356.897 4.808 40 0 FJABMN Cc1ccc(Cl)cc1NC(=O)C1CCN(Cc2ccccc2F)CC1 ZINC000039768049 571023962 /nfs/dbraw/zinc/02/39/62/571023962.db2.gz CEBNDLXCWXCPIN-UHFFFAOYSA-N 0 1 360.860 4.638 40 0 FJABMN O=C(Nc1ccc2ccccc2c1)C1CCN(Cc2ccccc2F)CC1 ZINC000039755143 571024932 /nfs/dbraw/zinc/02/49/32/571024932.db2.gz MWJIHFAOOMJPCR-UHFFFAOYSA-N 0 1 362.448 4.830 40 0 FJABMN CCCCCOc1cc(C)ccc1S(=O)(=O)Nc1ccc(CC)cc1 ZINC000028252108 571028750 /nfs/dbraw/zinc/02/87/50/571028750.db2.gz FMOUOEHWSDEXIC-UHFFFAOYSA-N 0 1 361.507 4.927 40 0 FJABMN CC(C)c1ccc(NC(=S)NCCC[N@H+]2CCc3ccccc3C2)cc1 ZINC000225742215 571061108 /nfs/dbraw/zinc/06/11/08/571061108.db2.gz UJJGKFKUGHQAJM-UHFFFAOYSA-N 0 1 367.562 4.545 40 0 FJABMN Cn1cc(C[N@H+]2CCCC[C@H]2c2ccc(-c3cccc(Cl)c3)nc2)cn1 ZINC000257307275 571160266 /nfs/dbraw/zinc/16/02/66/571160266.db2.gz SXZBDQODHWGDST-NRFANRHFSA-N 0 1 366.896 4.863 40 0 FJABMN Cn1cc(CN2CCCC[C@H]2c2ccc(-c3cccc(Cl)c3)nc2)cn1 ZINC000257307275 571160267 /nfs/dbraw/zinc/16/02/67/571160267.db2.gz SXZBDQODHWGDST-NRFANRHFSA-N 0 1 366.896 4.863 40 0 FJABMN Cc1ccc(CN2CCC[C@@H]2c2cncc(Nc3ccccn3)n2)cc1C ZINC000072376434 571186159 /nfs/dbraw/zinc/18/61/59/571186159.db2.gz RJKYUCMQJXJDES-HXUWFJFHSA-N 0 1 359.477 4.569 40 0 FJABMN O=C(Nc1ccc(Cl)cc1)C1CCN(Cc2ccc(Cl)cc2)CC1 ZINC000009063374 571302558 /nfs/dbraw/zinc/30/25/58/571302558.db2.gz CCYZBFBFWSJPKB-UHFFFAOYSA-N 0 1 363.288 4.844 40 0 FJABMN Fc1ccccc1OCCc1cc([C@H]2CCCN2Cc2ccccc2)[nH]n1 ZINC000019743205 571327201 /nfs/dbraw/zinc/32/72/01/571327201.db2.gz WUMMXRZWFPLKDK-OAQYLSRUSA-N 0 1 365.452 4.507 40 0 FJABMN Cc1cccc(Nc2ccc([C@H]3CCCCN3Cc3ccncc3)cn2)n1 ZINC000257239623 223033569 /nfs/dbraw/zinc/03/35/69/223033569.db2.gz HQDNQVIWCHUUGO-HXUWFJFHSA-N 0 1 359.477 4.651 40 0 FJABMN Fc1ccc(Cc2ccc([C@H]3CCCCN3Cc3ccncc3)cn2)cc1 ZINC000257271735 223045843 /nfs/dbraw/zinc/04/58/43/223045843.db2.gz MZPKNPVQEUBCCH-HSZRJFAPSA-N 0 1 361.464 4.934 40 0 FJABMN O=C([O-])c1ccccc1-c1ccc(C[N@H+]2CC[C@@H](Cc3ccncc3)C2)cc1 ZINC000257291886 223052970 /nfs/dbraw/zinc/05/29/70/223052970.db2.gz QJBFYKFXPPHARJ-FQEVSTJZSA-N 0 1 372.468 4.511 40 0 FJABMN COc1ccc(CN(Cc2ccncc2)Cc2ccccc2C)cc1OC ZINC000013989902 220099735 /nfs/dbraw/zinc/09/97/35/220099735.db2.gz OGTVXHUOSKACHZ-UHFFFAOYSA-N 0 1 362.473 4.610 40 0 FJABMN Clc1ccccc1CN1CCC(c2ccc(-c3cncnc3)cn2)CC1 ZINC000019689169 211245411 /nfs/dbraw/zinc/24/54/11/211245411.db2.gz OOAZNDWHAJUCJB-UHFFFAOYSA-N 0 1 364.880 4.572 40 0 FJABMN Cc1c(CN2CCC[C@H]2c2cc(Cc3cccc(C)c3)cc(C)n2)cnn1C ZINC000019690926 211244812 /nfs/dbraw/zinc/24/48/12/211244812.db2.gz QWDCITLXTJCYGZ-DEOSSOPVSA-N 0 1 374.532 4.668 40 0 FJABMN Cc1ncsc1-c1nnc(C2CCN(Cc3cccc(Cl)c3)CC2)o1 ZINC000019563194 211233626 /nfs/dbraw/zinc/23/36/26/211233626.db2.gz UVLONVAOAIMWNB-UHFFFAOYSA-N 0 1 374.897 4.535 40 0 FJABMN Clc1cccc(CN2CCC(c3nnc(-c4cccs4)o3)CC2)c1 ZINC000019293401 211214298 /nfs/dbraw/zinc/21/42/98/211214298.db2.gz JPGHQGGXUQBIMI-UHFFFAOYSA-N 0 1 359.882 4.831 40 0 FJABMN O=C(Nc1ccccc1)N1CC[C@]2(CCCN2Cc2ccc(Cl)cc2)C1 ZINC000096089461 222020172 /nfs/dbraw/zinc/02/01/72/222020172.db2.gz OTDVIMPNVSQIBT-OAQYLSRUSA-N 0 1 369.896 4.612 40 0 FJABMN CC[C@H](C)Nc1nc(C(C)C)cc(N2Cc3ccccc3C(C)(C)C2)n1 ZINC000329068963 536149210 /nfs/dbraw/zinc/14/92/10/536149210.db2.gz YSXNPIIBXISJSM-INIZCTEOSA-N 0 1 352.526 4.530 40 0 FJABMN Cc1noc(C)c1-c1cncc([C@H]2CCCN2Cc2ccc3cc[nH]c3c2)n1 ZINC000585260825 570480437 /nfs/dbraw/zinc/48/04/37/570480437.db2.gz MWRWDDUGOYJGON-OAQYLSRUSA-N 0 1 373.460 4.567 40 0 FJABMN CN1CCCC[C@H]1c1cccnc1N(C(=O)OC(C)(C)C)C1CCCC1 ZINC000072215636 570527733 /nfs/dbraw/zinc/52/77/33/570527733.db2.gz IKRPWWDGVQMLJL-SFHVURJKSA-N 0 1 359.514 4.923 40 0 FJABMN CCOc1cc(CN=Nc2ccc(C(F)(F)F)cn2)cc(Cl)c1OC ZINC000007008854 570584135 /nfs/dbraw/zinc/58/41/35/570584135.db2.gz FHUPTOIKFZOUQX-GZIVZEMBSA-N 0 1 373.762 4.607 40 0 FJABMN O=C(CSc1nc2ccc(Cl)cc2[nH]1)Nc1cccc(Cl)c1 ZINC000004406947 570589708 /nfs/dbraw/zinc/58/97/08/570589708.db2.gz XHDDQXHJLSOWFK-UHFFFAOYSA-N 0 1 352.246 4.601 40 0 FJABMN COc1cc2c3c(c1OC)-c1[nH]c4ccccc4c1[C@H]1CCCN(CC2)[C@H]31 ZINC000005554550 570630793 /nfs/dbraw/zinc/63/07/93/570630793.db2.gz JSWHPWDJHXROFD-QRQCRPRQSA-N 0 1 360.457 4.642 40 0 FJABMN COc1ccc(C(C)C)cc1S(=O)(=O)Nc1cc(Cl)cc(Cl)c1 ZINC000408701485 570654442 /nfs/dbraw/zinc/65/44/42/570654442.db2.gz YRUPJJLTTDTHHH-UHFFFAOYSA-N 0 1 374.289 4.926 40 0 FJABMN Cc1noc(-c2cn[nH]c2[C@H]2CCCCN2Cc2cccc(C)c2)c1C ZINC000019234993 570883043 /nfs/dbraw/zinc/88/30/43/570883043.db2.gz GVDKEAARUPLPPA-LJQANCHMSA-N 0 1 350.466 4.717 40 0 FJABMN O=C(Nc1ccc(Cl)cc1)C1CCN(Cc2ccccc2Cl)CC1 ZINC000039768111 571024130 /nfs/dbraw/zinc/02/41/30/571024130.db2.gz UMZHKGJLFZURTE-UHFFFAOYSA-N 0 1 363.288 4.844 40 0 FJABMN CCc1ccccc1NC(=O)C1CCN(Cc2ccc(Cl)cc2)CC1 ZINC000039753044 571024632 /nfs/dbraw/zinc/02/46/32/571024632.db2.gz AFGKWQBHKNBPSC-UHFFFAOYSA-N 0 1 356.897 4.753 40 0 FJABMN O=C(c1ccc(-c2nc3ccc(Cl)cc3[nH]2)cc1)N1CCCCCC1 ZINC000225268054 571025256 /nfs/dbraw/zinc/02/52/56/571025256.db2.gz ZKDYVLXIYUIWCD-UHFFFAOYSA-N 0 1 353.853 4.900 40 0 FJABMN O=C1CC2(CCN(Cc3ccccc3)CC2)Oc2cc3c(cc21)CCCC3 ZINC000225825627 571070919 /nfs/dbraw/zinc/07/09/19/571070919.db2.gz PNZBNYAOFWLLQZ-UHFFFAOYSA-N 0 1 361.485 4.565 40 0 FJABMN Cc1ccc(CN(CCCn2ccnc2)Cc2cc(F)ccc2F)s1 ZINC000043277878 571100304 /nfs/dbraw/zinc/10/03/04/571100304.db2.gz MMLFJPUYDSEOCT-UHFFFAOYSA-N 0 1 361.461 4.624 40 0 FJABMN Cc1c(CN2CCC[C@H]2c2cc(Cc3ccccc3C)cc(C)n2)cnn1C ZINC000072372452 571185424 /nfs/dbraw/zinc/18/54/24/571185424.db2.gz FEHVLNLSJWBTTG-DEOSSOPVSA-N 0 1 374.532 4.668 40 0 FJABMN O=C(CC1CCCC1)N1CCC[C@@H](c2[nH]ncc2-c2ccc(F)cc2)C1 ZINC000072380337 571188138 /nfs/dbraw/zinc/18/81/38/571188138.db2.gz CGWMVMBKNAYXRT-QGZVFWFLSA-N 0 1 355.457 4.502 40 0 FJABMN O=C(NC1CCCCCCC1)C1CCN(Cc2cccc(Cl)c2)CC1 ZINC000009063361 571302486 /nfs/dbraw/zinc/30/24/86/571302486.db2.gz BZODGVIHDTVYIC-UHFFFAOYSA-N 0 1 362.945 4.781 40 0 FJABMN COc1cc2nc(-c3ccc(C)c(Cl)c3)[nH]c2c(Br)c1 ZINC000216916160 210170335 /nfs/dbraw/zinc/17/03/35/210170335.db2.gz AMMWVPQTPOTSCK-UHFFFAOYSA-N 0 1 351.631 4.963 40 0 FJABMN O=C1OC(/C=C\c2ccccc2)=N/C1=C/c1cc(Cl)cc(Cl)c1O ZINC000005328227 204202909 /nfs/dbraw/zinc/20/29/09/204202909.db2.gz WWFGDXMRTHHGOV-KWMXLAOOSA-N 0 1 360.196 4.709 40 0 FJABMN Cc1ccc([C@@H](Cc2ccsc2)NCc2cc3c(cc2C)OCO3)nc1 ZINC000019215459 211206486 /nfs/dbraw/zinc/20/64/86/211206486.db2.gz IHCNLUOPCIWXGA-LJQANCHMSA-N 0 1 366.486 4.562 40 0 FJABMN COc1cc2c(cc1OC)[C@@H]([C@@H]1CC=CCC1)N[C@@H](c1ccc(C)cn1)C2 ZINC000019216050 211206084 /nfs/dbraw/zinc/20/60/84/211206084.db2.gz KCOOJXQVUATHNA-AYPBNUJASA-N 0 1 364.489 4.692 40 0 FJABMN CN(CCC(=O)c1ccc(Cl)cc1)CCC(=O)c1ccc(Cl)cc1 ZINC000001584653 210360310 /nfs/dbraw/zinc/36/03/10/210360310.db2.gz PIQDLRQKELRXDC-UHFFFAOYSA-N 0 1 364.272 4.771 40 0 FJABMN CC[C@@H](C)Nc1nc(C(C)C)cc(N2Cc3ccccc3C(C)(C)C2)n1 ZINC000329068964 535568169 /nfs/dbraw/zinc/56/81/69/535568169.db2.gz YSXNPIIBXISJSM-MRXNPFEDSA-N 0 1 352.526 4.530 40 0 FJABMN O=C(Nc1ccccc1)N1CC[C@H](c2nc3ccc(C(F)(F)F)cc3[nH]2)C1 ZINC000035442877 560079233 /nfs/dbraw/zinc/07/92/33/560079233.db2.gz XUULMBQPGYVDLR-LBPRGKRZSA-N 0 1 374.366 4.603 40 0 biogenic,in-vitro FJABMN CCN1CCCC[C@@H]1c1cccnc1N(C(=O)OC(C)(C)C)C1CCC1 ZINC000072215518 570532080 /nfs/dbraw/zinc/53/20/80/570532080.db2.gz DSYQPTACRWJYBV-GOSISDBHSA-N 0 1 359.514 4.923 40 0 FJABMN CCOc1ccc(Cl)cc1S(=O)(=O)Nc1c(C)cccc1C(C)C ZINC000408557135 570553903 /nfs/dbraw/zinc/55/39/03/570553903.db2.gz LGYLOOFXLAEKSV-UHFFFAOYSA-N 0 1 367.898 4.971 40 0 FJABMN Cc1ccc2nc(C3CCN(C(=O)Nc4cc(C)cc(C)c4)CC3)[nH]c2c1 ZINC000035291863 570638374 /nfs/dbraw/zinc/63/83/74/570638374.db2.gz IHXWWNMWWYCCNK-UHFFFAOYSA-N 0 1 362.477 4.900 40 0 FJABMN COc1ccc(C(C)C)cc1S(=O)(=O)Nc1cc(Cl)ccc1C ZINC000408701223 570654470 /nfs/dbraw/zinc/65/44/70/570654470.db2.gz UOVALCZKNRSSQT-UHFFFAOYSA-N 0 1 353.871 4.581 40 0 FJABMN CCCN1C(=O)c2n[nH]c(-c3ccc(Cl)cc3)c2[C@H]1c1cccs1 ZINC000004909757 570674155 /nfs/dbraw/zinc/67/41/55/570674155.db2.gz VOZOVUNMDBSWMO-QGZVFWFLSA-N 0 1 357.866 4.747 40 0 FJABMN Cc1ccc([C@H]2C=C(c3ccc(Cl)c(Cl)c3)N=C3N=CNN32)cc1 ZINC000409061612 570717488 /nfs/dbraw/zinc/71/74/88/570717488.db2.gz YJKSIYCEUJMNMH-QGZVFWFLSA-N 0 1 357.244 4.602 40 0 FJABMN COc1ccc(-c2cc([C@H]3CCCCCN3Cc3ccncc3)on2)cc1 ZINC000012120300 570720860 /nfs/dbraw/zinc/72/08/60/570720860.db2.gz DBRFBDGGQNCFGX-OAQYLSRUSA-N 0 1 363.461 4.863 40 0 FJABMN 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