smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCC(C)(C)n1nnnc1[C@@H](c1ccc(N(C)C)cc1)N1CC[NH+](C2CCCCC2)CC1 ZINC000020140023 563023801 /nfs/dbraw/zinc/02/38/01/563023801.db2.gz LDSCTISAKYOJLD-HSZRJFAPSA-N 1 0 439.652 3.924 3 10 IHCFRO O=C(Cc1cc(C[NH+]2CCCC2)c([O-])c(C[NH+]2CCCC2)c1)OCCc1cccs1 ZINC000026501780 563032791 /nfs/dbraw/zinc/03/27/91/563032791.db2.gz VPPKCNAVOCQCAN-UHFFFAOYSA-N 1 0 428.598 3.974 1 10 IHCFRO C[C@H](O)[C@H](C)OC(=O)[C@@H]1C[C@H]2c3cccc4c3c(cn4Cc3ccccc3)C[C@H]2[N@H+](C)C1 ZINC000029486616 563081363 /nfs/dbraw/zinc/08/13/63/563081363.db2.gz QOTRYAMHCKKTQD-BFZYAMCYSA-N 1 0 432.564 3.962 1 10 IHCFRO COc1nc2ccccc2nc1C(=O)Nc1cc(C[NH+]2CCCC2)c(O)c(N2CCCC2)c1 ZINC000040764022 563106469 /nfs/dbraw/zinc/10/64/69/563106469.db2.gz LRCAPUZYLLCAIN-UHFFFAOYSA-N 1 0 447.539 3.792 1 10 IHCFRO CCOC(=O)c1ccccc1-n1c(C)cc([C@H]2NC(=[NH2+])Nc3nc4ccccc4n32)c1C ZINC000013122294 562984715 /nfs/dbraw/zinc/98/47/15/562984715.db2.gz QHAIEBOURHDECY-NRFANRHFSA-N 1 0 428.496 3.717 3 10 IHCFRO COc1cccc(N2CCN(C(=O)C[NH2+][C@@H]3c4c(c(C)cc(C)c4O)CC3(C)C)CC2)c1 ZINC000026158035 563029120 /nfs/dbraw/zinc/02/91/20/563029120.db2.gz KGBPNJJFPWWGNE-RUZDIDTESA-N 1 0 437.584 3.579 1 10 IHCFRO [NH3+]CCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3cc([N+](=O)[O-])ccc32)cc1 ZINC000026935328 563037811 /nfs/dbraw/zinc/03/78/11/563037811.db2.gz UTQGZAREXGEAIZ-UHFFFAOYSA-N 1 0 437.481 3.740 1 10 IHCFRO COc1cc2c(cc1O)C[C@@H]1c3cc(O)c(O)cc3C[C@H]3c4cc(O)c(O)cc4CC[N@@+]213 ZINC000255260408 717171515 /nfs/dbraw/zinc/17/15/15/717171515.db2.gz QAXHHTKPOZDKNR-ANSQWYIGSA-O 1 0 434.468 3.681 1 10 IHCFRO Cn1cc(-c2ccc(C(=O)NCc3ccc(N4CC[NH+](C)CC4)cc3)c3occc32)cn1 ZINC000061930746 563150680 /nfs/dbraw/zinc/15/06/80/563150680.db2.gz APQBEOIYFVLRJI-UHFFFAOYSA-N 1 0 429.524 3.515 3 10 IHCFRO O=S(=O)(N[C@H]1CCCC[N@@H+](Cc2ccccc2O)C1)c1ccc(C(F)(F)F)cc1 ZINC000045227822 563125617 /nfs/dbraw/zinc/12/56/17/563125617.db2.gz UBYIIRKHZXGZLP-KRWDZBQOSA-N 1 0 428.476 3.744 1 10 IHCFRO COc1ccc(N2CC[NH2+]CC2)cc1Nc1ncc(Cl)c(-c2cnc3ccccn32)n1 ZINC000072178081 563166215 /nfs/dbraw/zinc/16/62/15/563166215.db2.gz SULXDXZNCPQTOL-UHFFFAOYSA-N 1 0 435.919 3.607 1 10 IHCFRO CCC(C)(C)n1nnnc1[C@H](c1ccc(N(C)C)cc1)N1CC[NH+](C2CCCCC2)CC1 ZINC000020140020 563023836 /nfs/dbraw/zinc/02/38/36/563023836.db2.gz LDSCTISAKYOJLD-QHCPKHFHSA-N 1 0 439.652 3.924 3 10 IHCFRO CCOc1cccc(C[N@@H+]2CCC[C@@H](N3CCc4cc(OC)c(OC)cc4C3)C2)c1O ZINC000020866579 521338441 /nfs/dbraw/zinc/33/84/41/521338441.db2.gz ARRSLQDGUDXOAX-OAQYLSRUSA-N 1 0 426.557 3.831 3 10 IHCFRO O=S(=O)(Nc1cccc(N2CCC([NH2+]Cc3ccncc3)CC2)c1)c1ccc(F)cc1 ZINC000012151582 527253426 /nfs/dbraw/zinc/25/34/26/527253426.db2.gz UAYHOKQLAXIYIW-UHFFFAOYSA-N 1 0 440.544 3.780 1 10 IHCFRO COC(=O)c1ccc2[nH]cc(CCCC[NH+]3CCN(c4ccc5c(c4)OCCO5)CC3)c2c1 ZINC000013582473 562994789 /nfs/dbraw/zinc/99/47/89/562994789.db2.gz MDHVRPTXQRFWPA-UHFFFAOYSA-N 1 0 449.551 3.871 1 10 IHCFRO O=C(NCc1ccc(N2CCC[N@H+](Cc3ccccc3)CC2)cc1)c1ccc([N+](=O)[O-])o1 ZINC000040564655 563104697 /nfs/dbraw/zinc/10/46/97/563104697.db2.gz WXKAAMRSRPBFPU-UHFFFAOYSA-N 1 0 434.496 3.830 1 10 IHCFRO CN(C)c1ccc(C=C2C[N@H+](C)CC3C2=NC(=S)N[C@@H]3c2ccc(N(C)C)cc2)cc1 ZINC000059316072 563146554 /nfs/dbraw/zinc/14/65/54/563146554.db2.gz RTMGHUMDCIUTIT-CMYVBNMBSA-N 1 0 433.625 3.621 1 10 IHCFRO Cn1nccc1-c1ccc(C(=O)NCc2ccc(N3CC[NH+](C)CC3)cc2)c2occc21 ZINC000061905483 563148388 /nfs/dbraw/zinc/14/83/88/563148388.db2.gz KFWMRSAMIRYFME-UHFFFAOYSA-N 1 0 429.524 3.515 3 10 IHCFRO COc1cc2c(cc1O)C[C@@H]1c3cc(O)c(O)cc3C[C@H]3c4cc(O)c(O)cc4CC[N+]213 ZINC000042878861 717127897 /nfs/dbraw/zinc/12/78/97/717127897.db2.gz QAXHHTKPOZDKNR-VEVGUTQDSA-O 1 0 434.468 3.681 1 10 IHCFRO COc1ccccc1N1CCN(CC(=O)N[C@@H]2c3c(c(C)cc(C)c3O)CC2(C)C)CC1 ZINC000026166367 563029233 /nfs/dbraw/zinc/02/92/33/563029233.db2.gz GVJKQLOPVQHCDH-RUZDIDTESA-N 1 0 437.584 3.579 1 10 IHCFRO C[NH+]1CCN(c2ccc(CNC(=O)[C@@]3(C)Cc4c(nccc4-c4ccccc4)O3)cc2)CC1 ZINC000061907473 563148815 /nfs/dbraw/zinc/14/88/15/563148815.db2.gz GZJRGZQGJNGISQ-HHHXNRCGSA-N 1 0 442.563 3.510 3 10 IHCFRO CN(C)c1ccc(CNC(=O)c2cn(Cc3cccc(C(N)=[NH2+])c3)c3ccccc23)cc1 ZINC000012355219 562981340 /nfs/dbraw/zinc/98/13/40/562981340.db2.gz ZHXLQYUKQNYNRH-UHFFFAOYSA-N 1 0 425.536 3.970 1 10 IHCFRO COc1ccc(N2CCN(Cc3coc(-c4cc(OC)c(OC)c(OC)c4)n3)CC2)cc1 ZINC000072183422 563167573 /nfs/dbraw/zinc/16/75/73/563167573.db2.gz VARDNRORHGULPC-UHFFFAOYSA-N 1 0 439.512 3.698 1 10 IHCFRO Cc1cccc2c1nc1c(C(=O)NCC[NH+](C)C)cccc1c2Nc1cc(N)cc(CO)c1 ZINC000027524550 563043088 /nfs/dbraw/zinc/04/30/88/563043088.db2.gz BXSUVYBYGMGNQF-UHFFFAOYSA-N 1 0 443.551 3.806 1 10 IHCFRO CN(CCO)c1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2[nH+]c2ccccc21 ZINC000027206359 563040813 /nfs/dbraw/zinc/04/08/13/563040813.db2.gz CIFCKHPVBBJPCG-UHFFFAOYSA-N 1 0 436.537 3.932 1 10 IHCFRO C[C@H](O)[C@H](C)OC(=O)[C@@H]1C[C@@H]2c3cccc4c3c(cn4Cc3ccccc3)C[C@@H]2[N@H+](C)C1 ZINC000040676431 563105918 /nfs/dbraw/zinc/10/59/18/563105918.db2.gz QOTRYAMHCKKTQD-APODVTEOSA-N 1 0 432.564 3.962 1 10 IHCFRO CCCC[C@H](C[NH2+]CC)COC(=O)[C@]12O[C@@]1(CC=C(C)C)C(=O)c1ccccc1C2=O ZINC000085592726 291366650 /nfs/dbraw/zinc/36/66/50/291366650.db2.gz BXLUCKNSKKRNEO-YWWLGCSWSA-N 1 0 427.541 3.889 1 10 biogenic,in-vitro IHCFRO Nc1ccc(N2CCN(C(=O)CCCCCOc3ccc4[nH]cc(CC[NH3+])c4c3)CC2)cc1 ZINC000013743218 563003605 /nfs/dbraw/zinc/00/36/05/563003605.db2.gz GYUKNAFUNQENJU-UHFFFAOYSA-N 1 0 449.599 3.539 1 10 IHCFRO O=C(Cc1cc(C[NH+]2CCCC2)c([O-])c(C[NH+]2CCCC2)c1)OCCOc1ccccc1 ZINC000026568200 563033160 /nfs/dbraw/zinc/03/31/60/563033160.db2.gz ADAJEBRZHXBOFS-UHFFFAOYSA-N 1 0 438.568 3.749 1 10 IHCFRO C[NH+](C)CCNc1ccc2c3c(nn2Cc2ccccc2)-c2c(O)ccc(O)c2C(=O)c31 ZINC000028758512 563063444 /nfs/dbraw/zinc/06/34/44/563063444.db2.gz DZUBLELXHDIXDA-UHFFFAOYSA-N 1 0 428.492 3.681 1 10 IHCFRO CCOc1cccc(C[N@@H+]2CCC[C@H](N3CCc4cc(OC)c(OC)cc4C3)C2)c1O ZINC000020866583 521342425 /nfs/dbraw/zinc/34/24/25/521342425.db2.gz ARRSLQDGUDXOAX-NRFANRHFSA-N 1 0 426.557 3.831 3 10 IHCFRO COc1ccccc1N1CCN(CC(=O)N[C@H]2c3c(c(C)cc(C)c3O)CC2(C)C)CC1 ZINC000026166370 563029249 /nfs/dbraw/zinc/02/92/49/563029249.db2.gz GVJKQLOPVQHCDH-VWLOTQADSA-N 1 0 437.584 3.579 1 10 IHCFRO Nc1ccc(C[NH+]2CCC(NC(=O)[C@](O)(c3ccccc3)[C@@H]3CCC(F)(F)C3)CC2)cc1 ZINC000013835852 563012198 /nfs/dbraw/zinc/01/21/98/563012198.db2.gz GLAINAZGDXQPHT-NLFFAJNJSA-N 1 0 443.538 3.673 1 10 IHCFRO CN(C)c1ccc(-c2nc3cc4c5c(cccc5C(=O)N(CC[NH+](C)C)C4=O)c3[nH]2)cc1 ZINC000028825851 563066302 /nfs/dbraw/zinc/06/63/02/563066302.db2.gz LKGUGHCFUNDROY-UHFFFAOYSA-N 1 0 427.508 3.607 1 10 IHCFRO O=S(=O)(N[C@@H]1CCCC[N@@H+](Cc2ccccc2O)C1)c1ccc(C(F)(F)F)cc1 ZINC000045227825 563125657 /nfs/dbraw/zinc/12/56/57/563125657.db2.gz UBYIIRKHZXGZLP-QGZVFWFLSA-N 1 0 428.476 3.744 1 10 IHCFRO COc1cccc(CN(CC[NH+](C)C)C(=O)c2cn(C)c3cc(-c4cn[nH]c4)ccc23)c1 ZINC000073159703 563169360 /nfs/dbraw/zinc/16/93/60/563169360.db2.gz CCYQJESCIMFJHW-UHFFFAOYSA-N 1 0 431.540 3.781 1 10 IHCFRO CS(=O)(=O)N(c1ccc(Nc2c3ccccc3[nH+]c3ccccc32)cc1)S(C)(=O)=O ZINC000026842303 563037498 /nfs/dbraw/zinc/03/74/98/563037498.db2.gz ZXBFSTKRIBQFHS-UHFFFAOYSA-N 1 0 441.534 3.857 1 10 IHCFRO COc1ccc(N2CC[NH+](C)CC2)cc1Nc1ncc2ccc(-c3ccccc3OC)n2n1 ZINC000095573211 563184916 /nfs/dbraw/zinc/18/49/16/563184916.db2.gz ULRZTRJMWCFCFL-UHFFFAOYSA-N 1 0 444.539 3.909 1 10 IHCFRO COc1ccc2ncc(F)c(CCN3CCC([NH2+]Cc4ccc5c(c4)CCO5)CC3)c2n1 ZINC000043053451 563117422 /nfs/dbraw/zinc/11/74/22/563117422.db2.gz DVEBXGMTZMNJTC-UHFFFAOYSA-N 1 0 436.531 3.509 1 10 IHCFRO C[NH+]1CCN(c2ccc(CNC(=O)[C@]3(C)Cc4c(nccc4-c4ccccc4)O3)cc2)CC1 ZINC000061907474 563148797 /nfs/dbraw/zinc/14/87/97/563148797.db2.gz GZJRGZQGJNGISQ-MHZLTWQESA-N 1 0 442.563 3.510 3 10 IHCFRO NC(=O)NCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3[nH+]c3ccccc32)cc1 ZINC000026936247 563037875 /nfs/dbraw/zinc/03/78/75/563037875.db2.gz COOHFUZFCHIZCO-UHFFFAOYSA-N 1 0 435.509 3.542 1 10 IHCFRO CCOC(=O)c1ccccc1-n1c(C)cc([C@@H]2NC(=[NH2+])Nc3nc4ccccc4n32)c1C ZINC000013122293 562984719 /nfs/dbraw/zinc/98/47/19/562984719.db2.gz QHAIEBOURHDECY-OAQYLSRUSA-N 1 0 428.496 3.717 3 10 IHCFRO O=C(NCc1ccc(N2CC[NH+](Cc3ccccc3)CC2)c(F)c1)c1ccc([N+](=O)[O-])o1 ZINC000028530829 563057544 /nfs/dbraw/zinc/05/75/44/563057544.db2.gz GPXTYYHYFQWXFK-UHFFFAOYSA-N 1 0 438.459 3.579 1 10 IHCFRO COc1cccc(N2CCN(C(=O)C[NH2+][C@H]3c4c(c(C)cc(C)c4O)CC3(C)C)CC2)c1 ZINC000026158041 563029106 /nfs/dbraw/zinc/02/91/06/563029106.db2.gz KGBPNJJFPWWGNE-VWLOTQADSA-N 1 0 437.584 3.579 1 10 IHCFRO O=C(Cc1cc(C[NH+]2CCCC2)c([O-])c(C[NH+]2CCCC2)c1)OCCc1ccsc1 ZINC000026566558 563033072 /nfs/dbraw/zinc/03/30/72/563033072.db2.gz WLFMQOFGCCECOR-UHFFFAOYSA-N 1 0 428.598 3.974 1 10 IHCFRO COc1cc(Nc2c3ccccc3[nH+]c3c(C(N)=O)cccc23)ccc1NS(C)(=O)=O ZINC000026935779 563037912 /nfs/dbraw/zinc/03/79/12/563037912.db2.gz VOPGXMXBUYZKQM-UHFFFAOYSA-N 1 0 436.493 3.611 1 10 IHCFRO Cc1ccc2c(cccc2N2CC[NH+](CCc3c(F)ccc4c3ccc(=O)n4C)CC2)n1 ZINC000064559843 563156061 /nfs/dbraw/zinc/15/60/61/563156061.db2.gz ATIOXJJZTVLJHG-UHFFFAOYSA-N 1 0 430.527 3.899 1 10 IHCFRO O=C(c1ccc([N+](=O)[O-])o1)N1CCc2cc(N3CC[NH+](Cc4ccccc4)CC3)ccc2C1 ZINC000035920810 563090426 /nfs/dbraw/zinc/09/04/26/563090426.db2.gz YNXMIJVPYQYYNS-UHFFFAOYSA-N 1 0 446.507 3.709 1 10 IHCFRO CCOC(=O)c1cc2cc(OCCC[NH+]3CCN(c4ccc(OC)cc4)CC3)ccc2[nH]1 ZINC000045244946 563126306 /nfs/dbraw/zinc/12/63/06/563126306.db2.gz AWAQTFZDZQIWSM-UHFFFAOYSA-N 1 0 437.540 3.944 1 10 in-vitro IHCFRO CN(C)c1ccc(C=C2C[N@H+](C)CC3C2=NC(=S)N[C@H]3c2ccc(N(C)C)cc2)cc1 ZINC000059316070 563146540 /nfs/dbraw/zinc/14/65/40/563146540.db2.gz RTMGHUMDCIUTIT-YHSGTQGLSA-N 1 0 433.625 3.621 1 10 IHCFRO