smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CS(=O)(=O)c1ccc(S(=O)(=O)N[C@@H]2CC[C@@H]([C@H](N)C(=O)N3CCCC3)C2)cc1 ZINC000003817206 562938600 /nfs/dbraw/zinc/93/86/00/562938600.db2.gz SCJLBSUVLVWJKA-CPUCHLNUSA-N 0 3 429.564 0.487 1 0 ICAFHN CN(C)CCc1c2cc(CCN3C(=O)NC(C)(C)C3=O)ccc2[nH]c1C(=O)NCC(N)=O ZINC000013557195 562993306 /nfs/dbraw/zinc/99/33/06/562993306.db2.gz RNCJYFBVSMTQDV-UHFFFAOYSA-N 0 3 442.520 0.360 1 0 ICAFHN COc1ccc(C[C@@H](N)C(=O)N[C@@H]2CC[C@@H](n3cnc4c3ncnc4N(C)C)[C@@H]2O)cc1 ZINC000016956090 563021104 /nfs/dbraw/zinc/02/11/04/563021104.db2.gz IYENWKKNJMYMDM-YWTNHNAXSA-N 0 3 439.520 0.652 1 0 ICAFHN COc1ccc(C[C@H](N)C(=O)N[C@@H]2CC[C@@H](n3cnc4c3ncnc4N(C)C)[C@@H]2O)cc1 ZINC000016956092 563021115 /nfs/dbraw/zinc/02/11/15/563021115.db2.gz IYENWKKNJMYMDM-DODZYUBVSA-N 0 3 439.520 0.652 1 0 ICAFHN COc1ccc(C[C@H](N)C(=O)N[C@H]2CC[C@@H](n3cnc4c3ncnc4N(C)C)[C@@H]2O)cc1 ZINC000016956095 563021101 /nfs/dbraw/zinc/02/11/01/563021101.db2.gz IYENWKKNJMYMDM-IMBTUZDBSA-N 0 3 439.520 0.652 1 0 ICAFHN NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)Cc1ccccc1 ZINC000026506428 563032960 /nfs/dbraw/zinc/03/29/60/563032960.db2.gz UUBVSLURMRYJEN-ACRUOGEOSA-N 0 3 448.527 0.220 1 0 ICAFHN NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)Cc1ccccc1 ZINC000026506428 563032959 /nfs/dbraw/zinc/03/29/59/563032959.db2.gz UUBVSLURMRYJEN-ACRUOGEOSA-N 0 3 448.527 0.220 1 0 ICAFHN COc1ccc(OC[C@@H](O)CNCCNC(=O)c2ccc(NS(C)(=O)=O)cc2)cc1 ZINC000026727864 563035873 /nfs/dbraw/zinc/03/58/73/563035873.db2.gz NOOBICYPDSBSHQ-KRWDZBQOSA-N 0 3 437.518 0.826 1 0 ICAFHN COc1ccc(OC[C@H](O)CNCCNC(=O)c2ccc(NS(C)(=O)=O)cc2)cc1 ZINC000026727868 563035810 /nfs/dbraw/zinc/03/58/10/563035810.db2.gz NOOBICYPDSBSHQ-QGZVFWFLSA-N 0 3 437.518 0.826 1 0 ICAFHN CNC(=O)COc1ccccc1OC[C@@H](O)CNCCNC(=O)Cc1ccccc1N ZINC000027107063 563039884 /nfs/dbraw/zinc/03/98/84/563039884.db2.gz ZCKSHEQSDAAFDI-KRWDZBQOSA-N 0 3 430.505 0.082 1 0 ICAFHN CNC(=O)COc1ccccc1OC[C@H](O)CNCCNC(=O)Cc1ccccc1N ZINC000027107066 563039890 /nfs/dbraw/zinc/03/98/90/563039890.db2.gz ZCKSHEQSDAAFDI-QGZVFWFLSA-N 0 3 430.505 0.082 1 0 ICAFHN CNC(=O)COc1ccccc1OC[C@@H](O)CNCCNC(=O)Cc1ccc(O)cc1 ZINC000027108477 563039992 /nfs/dbraw/zinc/03/99/92/563039992.db2.gz WEWGWPHPWPDVHB-SFHVURJKSA-N 0 3 431.489 0.205 1 0 ICAFHN CNC(=O)COc1ccccc1OC[C@H](O)CNCCNC(=O)Cc1ccc(O)cc1 ZINC000027108480 563039967 /nfs/dbraw/zinc/03/99/67/563039967.db2.gz WEWGWPHPWPDVHB-GOSISDBHSA-N 0 3 431.489 0.205 1 0 ICAFHN CCCn1c2[nH]c(-c3ccc(OCC(=O)NCC[NH3+])cc3[O-])nc2c(=O)n(CCC)c1=O ZINC000027705585 563045446 /nfs/dbraw/zinc/04/54/46/563045446.db2.gz CDWZBPYGZCAVHX-UHFFFAOYSA-N 0 3 444.492 0.533 1 0 ICAFHN Cn1c2ncn(CCCN3CCN(CCCOc4ccccc4)CC3)c2c(=O)n(C)c1=O ZINC000027729469 563046134 /nfs/dbraw/zinc/04/61/34/563046134.db2.gz OAFLXZSEECOOIG-UHFFFAOYSA-N 0 3 440.548 0.911 1 0 ICAFHN CS(=O)(=O)c1ccc(S(=O)(=O)N[C@H]2CC[C@H]([C@H](N)C(=O)N3CCCC3)C2)cc1 ZINC000027901968 563048326 /nfs/dbraw/zinc/04/83/26/563048326.db2.gz SCJLBSUVLVWJKA-ZQIUZPCESA-N 0 3 429.564 0.487 1 0 ICAFHN CS(=O)(=O)c1ccc(S(=O)(=O)N[C@H]2CC[C@@H]([C@H](N)C(=O)N3CCCC3)C2)cc1 ZINC000027979393 563048567 /nfs/dbraw/zinc/04/85/67/563048567.db2.gz SCJLBSUVLVWJKA-KEYYUXOJSA-N 0 3 429.564 0.487 1 0 ICAFHN CN1CCN(c2ccc3c4c(nn3CC[NH2+]CCO)-c3c([O-])ccc(O)c3C(=O)c42)CC1 ZINC000028757192 563063472 /nfs/dbraw/zinc/06/34/72/563063472.db2.gz HDGFIOOXEHSIRU-UHFFFAOYSA-N 0 3 437.500 0.993 1 0 ICAFHN COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](N)CC(C)C)C(C)C ZINC000028765171 563063976 /nfs/dbraw/zinc/06/39/76/563063976.db2.gz QHZUSGJBUQRKCT-BJLQDIEVSA-N 0 3 448.564 0.517 1 0 ICAFHN OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCCCCOc1cccc(-c2c[nH]nn2)c1 ZINC000029037953 563071725 /nfs/dbraw/zinc/07/17/25/563071725.db2.gz MVQWHGULSMYMBF-CIAFKFPVSA-N 0 3 434.537 0.950 1 0 ICAFHN CN(C)c1cccc(CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CNC(=O)N2)c1 ZINC000029049511 563072969 /nfs/dbraw/zinc/07/29/69/563072969.db2.gz WCVFUXDBYVQDOO-PCCBWWKXSA-N 0 3 425.533 0.612 1 0 ICAFHN CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnnn1CCCC(=O)NCCCO ZINC000029049639 563072952 /nfs/dbraw/zinc/07/29/52/563072952.db2.gz HWCAGAXMYPKILR-QGZVFWFLSA-N 0 3 447.540 0.063 1 0 ICAFHN CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnnn1CCNC(=O)CCCCO ZINC000029050162 563072998 /nfs/dbraw/zinc/07/29/98/563072998.db2.gz FSXUCZCCJCWBKR-QGZVFWFLSA-N 0 3 447.540 0.063 1 0 ICAFHN CC(=O)N[C@@H](Cc1ccccc1)C(=O)NCCCNC(=O)[C@@H](N)Cc1ccc(O)cc1 ZINC000029463333 563080186 /nfs/dbraw/zinc/08/01/86/563080186.db2.gz JBTCMLHZDGITIS-SFTDATJTSA-N 0 3 426.517 0.632 1 0 ICAFHN CC(=O)N[C@@H](Cc1ccccc1)C(=O)NCCCNC(=O)[C@H](N)Cc1ccc(O)cc1 ZINC000029463337 563080235 /nfs/dbraw/zinc/08/02/35/563080235.db2.gz JBTCMLHZDGITIS-RTWAWAEBSA-N 0 3 426.517 0.632 1 0 ICAFHN CC(=O)N[C@H](Cc1ccccc1)C(=O)NCCCNC(=O)[C@@H](N)Cc1ccc(O)cc1 ZINC000029463630 563080195 /nfs/dbraw/zinc/08/01/95/563080195.db2.gz JBTCMLHZDGITIS-LEWJYISDSA-N 0 3 426.517 0.632 1 0 ICAFHN CC(=O)N[C@H](Cc1ccccc1)C(=O)NCCCNC(=O)[C@H](N)Cc1ccc(O)cc1 ZINC000029463634 563080252 /nfs/dbraw/zinc/08/02/52/563080252.db2.gz JBTCMLHZDGITIS-NHCUHLMSSA-N 0 3 426.517 0.632 1 0 ICAFHN COCCNC(=O)COc1ccc(OCCNC[C@@H](O)COc2ccc(O)cc2)cc1 ZINC000029469086 563080524 /nfs/dbraw/zinc/08/05/24/563080524.db2.gz UGETVXMFKSSLKM-GOSISDBHSA-N 0 3 434.489 0.942 1 0 ICAFHN COCCNC(=O)COc1ccc(OCCNC[C@H](O)COc2ccc(O)cc2)cc1 ZINC000029469089 563080538 /nfs/dbraw/zinc/08/05/38/563080538.db2.gz UGETVXMFKSSLKM-SFHVURJKSA-N 0 3 434.489 0.942 1 0 ICAFHN CN[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC[NH3+])C(=O)N1CCC[C@H]1C(=O)[O-] ZINC000034025242 563085356 /nfs/dbraw/zinc/08/53/56/563085356.db2.gz PGJBPWZKMUPWKT-FHWLQOOXSA-N 0 3 429.521 0.598 1 0 ICAFHN CCN[C@@H]1CC(=O)O[C@@H]1[C@H](O)C(=O)N[C@@H](CC(C)C)[C@@H]1Cc2cccc(O)c2C(=O)O1 ZINC000040525564 563104336 /nfs/dbraw/zinc/10/43/36/563104336.db2.gz IMPKHMMWFQRYCH-BKRJIHRRSA-N 0 3 434.489 0.659 1 0 ICAFHN CN[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCC[NH3+])C(=O)N1CCC[C@H]1C(=O)[O-] ZINC000040556724 563104581 /nfs/dbraw/zinc/10/45/81/563104581.db2.gz HBNMTAKKOHWSRE-UFYCRDLUSA-N 0 3 443.548 0.988 1 0 ICAFHN COC(=O)NC[C@H]1CN(c2cc(F)c(N3CCN(CC(=N)NO)CC3)c(F)c2)C(=O)O1 ZINC000040564988 563104783 /nfs/dbraw/zinc/10/47/83/563104783.db2.gz OZEGLEDTEVDFRH-LBPRGKRZSA-N 0 3 442.423 0.724 1 0 ICAFHN COCCOc1nc2c(nc(NCCN(CCO)CCO)n2Cc2ccccc2)c(N)n1 ZINC000040762995 563106423 /nfs/dbraw/zinc/10/64/23/563106423.db2.gz QHBLXKRXNJIUAO-UHFFFAOYSA-N 0 3 445.524 0.181 1 0 ICAFHN N[C@H](CC(=O)N[C@@H](CCC[NH3+])C(=O)N1CCC[C@H]1C(=O)[O-])Cc1c[nH]c2ccccc12 ZINC000040764104 563106554 /nfs/dbraw/zinc/10/65/54/563106554.db2.gz HPJUXIJLUKBGLT-SNRMKQJTSA-N 0 3 429.521 0.727 1 0 ICAFHN CC(=O)NC[C@H]1CN(c2cc(F)c(N3CCN(CC(=N)NO)CC3)c(F)c2)C(=O)O1 ZINC000040812641 563106937 /nfs/dbraw/zinc/10/69/37/563106937.db2.gz NPXDKSKWLMEEMV-ZDUSSCGKSA-N 0 3 426.424 0.504 1 0 ICAFHN CN(CCCCON)C[C@H]1O[C@@H](n2c(-c3ccccc3)nc3c2ncnc3N)[C@H](O)[C@@H]1O ZINC000040872363 563108948 /nfs/dbraw/zinc/10/89/48/563108948.db2.gz PIQYVCUQGPBSOM-VGKBRBPRSA-N 0 3 443.508 0.297 1 0 ICAFHN CC(C)(C)OC(=O)NCCC[C@](N)(C(=O)NCCCNc1nc(N)nc(N)n1)C(F)F ZINC000040896838 563110542 /nfs/dbraw/zinc/11/05/42/563110542.db2.gz DKUJQROXFMFWSG-QGZVFWFLSA-N 0 3 447.491 0.222 1 0 ICAFHN CC(C)(C)OC(=O)NCCC[C@@](N)(C(=O)NCCCNc1nc(N)nc(N)n1)C(F)F ZINC000040896841 563110565 /nfs/dbraw/zinc/11/05/65/563110565.db2.gz DKUJQROXFMFWSG-KRWDZBQOSA-N 0 3 447.491 0.222 1 0 ICAFHN CC(C)(C)OC(=O)NCCC[C@](N)(C(=O)OCCCNc1nc(N)nc(N)n1)C(F)F ZINC000040896844 563110575 /nfs/dbraw/zinc/11/05/75/563110575.db2.gz YWCCRQWUQUXUFR-QGZVFWFLSA-N 0 3 448.475 0.649 1 0 ICAFHN CC(C)(C)OC(=O)NCCC[C@@](N)(C(=O)OCCCNc1nc(N)nc(N)n1)C(F)F ZINC000040896847 563110569 /nfs/dbraw/zinc/11/05/69/563110569.db2.gz YWCCRQWUQUXUFR-KRWDZBQOSA-N 0 3 448.475 0.649 1 0 ICAFHN CC(=S)NCCCC[C@H](NC(=O)[C@@H](N)CCCC[NH3+])C(=O)N[C@@H](CC(C)C)C(=O)[O-] ZINC000040951968 563114091 /nfs/dbraw/zinc/11/40/91/563114091.db2.gz LKJCDGCUKQORAK-ULQDDVLXSA-N 0 3 445.630 0.650 1 0 ICAFHN CN[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C)C(=O)Nc1cccc2ncccc21 ZINC000064622678 563156559 /nfs/dbraw/zinc/15/65/59/563156559.db2.gz MFMBIWKTFUBJCW-DCGLDWPTSA-N 0 3 428.493 0.036 1 0 ICAFHN CN[C@@H](C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H]1CCCc2ccccc21)[C@@H](C)O)C(C)C ZINC000064691706 563156688 /nfs/dbraw/zinc/15/66/88/563156688.db2.gz NCBHCKOPFHXMEW-OGIZJXODSA-N 0 3 432.565 0.795 1 0 ICAFHN CN[C@@H](C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H]1CCCc2ccccc21)[C@H](C)O)C(C)C ZINC000064691707 563156696 /nfs/dbraw/zinc/15/66/96/563156696.db2.gz NCBHCKOPFHXMEW-ZVMONYEMSA-N 0 3 432.565 0.795 1 0 ICAFHN CN[C@@H](C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H]1CCCc2ccccc21)[C@@H](C)O)C(C)C ZINC000064691709 563156642 /nfs/dbraw/zinc/15/66/42/563156642.db2.gz NCBHCKOPFHXMEW-DOKOSKEHSA-N 0 3 432.565 0.795 1 0 ICAFHN CN[C@@H](C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H]1CCCc2ccccc21)[C@H](C)O)C(C)C ZINC000064691711 563156706 /nfs/dbraw/zinc/15/67/06/563156706.db2.gz NCBHCKOPFHXMEW-ZESOOZHZSA-N 0 3 432.565 0.795 1 0 ICAFHN CCOC(=O)CNC(=O)[C@H]1SCCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F ZINC000066074880 563157367 /nfs/dbraw/zinc/15/73/67/563157367.db2.gz CGXORPGDJVUNJO-ADLMAVQZSA-N 0 3 433.452 0.945 1 0 ICAFHN CCOC(=O)CNC(=O)[C@@H]1SCCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F ZINC000066074882 563157418 /nfs/dbraw/zinc/15/74/18/563157418.db2.gz CGXORPGDJVUNJO-ZMZPIMSZSA-N 0 3 433.452 0.945 1 0 ICAFHN CC(C)C[C@H](NC(=O)[C@H](N)Cc1ccccc1)C(=O)NC[C@H](N)[C@@H](O)c1ccc(N)cc1 ZINC000072114336 563163603 /nfs/dbraw/zinc/16/36/03/563163603.db2.gz NNVVNVWTTVUNPH-MLNNCEHLSA-N 0 3 441.576 0.847 1 0 ICAFHN Cc1ccc2nonc2c1S(=O)(=O)NCCC(=O)N1CCN(c2ccncc2)CC1 ZINC000073166807 563169669 /nfs/dbraw/zinc/16/96/69/563169669.db2.gz NVPRWDHHRAXEKU-UHFFFAOYSA-N 0 3 430.490 0.943 1 0 ICAFHN O=C(CCNS(=O)(=O)c1cccc(-n2cnnn2)c1)N1CCN(c2ccncc2)CC1 ZINC000073223942 563170980 /nfs/dbraw/zinc/17/09/80/563170980.db2.gz MJUPJUYIAIYYCY-UHFFFAOYSA-N 0 3 442.505 0.075 1 0 ICAFHN Cc1cn([C@H]2C[C@H](N)[C@@H](COC(=O)NCCc3c[nH]c4ccccc34)O2)c(=O)[nH]c1=O ZINC000082158117 563173864 /nfs/dbraw/zinc/17/38/64/563173864.db2.gz DFRQRAUPWLJNAQ-CGTJXYLNSA-N 0 3 427.461 0.910 1 0 ICAFHN O=C([C@@H](F)C[N-]S(=O)(=O)c1cccc2nonc21)N1CCN(c2cc[nH+]cc2)CC1 ZINC000082158146 563173884 /nfs/dbraw/zinc/17/38/84/563173884.db2.gz SVEGBGLWDJKPHW-AWEZNQCLSA-N 0 3 434.453 0.583 1 0 ICAFHN O=C([C@H](F)C[N-]S(=O)(=O)c1cccc2nonc21)N1CCN(c2cc[nH+]cc2)CC1 ZINC000082158148 563173978 /nfs/dbraw/zinc/17/39/78/563173978.db2.gz SVEGBGLWDJKPHW-CQSZACIVSA-N 0 3 434.453 0.583 1 0 ICAFHN O=C(C1CN(S(=O)(=O)c2ccc3c(c2)CCO3)C1)N1CCN(c2ccncc2)CC1 ZINC000084687580 563175768 /nfs/dbraw/zinc/17/57/68/563175768.db2.gz WLTUMZHNMNHZMU-UHFFFAOYSA-N 0 3 428.514 0.986 1 0 ICAFHN O=C(C1CN(S(=O)(=O)c2ccc3c[nH]nc3c2)C1)N1CCN(c2ccncc2)CC1 ZINC000084687708 563175890 /nfs/dbraw/zinc/17/58/90/563175890.db2.gz FBXGALDKFKRWDU-UHFFFAOYSA-N 0 3 426.502 0.927 1 0 ICAFHN O=C(C1CN(S(=O)(=O)c2ccc3c(c2)OCO3)C1)N1CCN(c2ccncc2)CC1 ZINC000084687709 563175873 /nfs/dbraw/zinc/17/58/73/563175873.db2.gz ZWGPXXNUIQKFHB-UHFFFAOYSA-N 0 3 430.486 0.780 1 0 ICAFHN O=C(C1CN(S(=O)(=O)c2cccc3nonc32)C1)N1CCN(c2ccncc2)CC1 ZINC000084712921 563177664 /nfs/dbraw/zinc/17/76/64/563177664.db2.gz SFGOSMWGGBAPSM-UHFFFAOYSA-N 0 3 428.474 0.587 1 0 ICAFHN CNCc1cc(O)c(OC)cc1/C=C/C(=O)O[C@H]1[C@H](O)O[C@@H](C)[C@H](O)[C@H]1OC(C)=O ZINC000085595417 291312036 /nfs/dbraw/zinc/31/20/36/291312036.db2.gz FRFBCTSDDRZLDV-DDWBPKTMSA-N 0 3 425.434 0.075 1 0 biogenic,in-vitro ICAFHN O=C(NCCN1CCCCC1)[C@H]1N[C@H]2c3ccc(-c4ccncc4)c(=O)n3C[C@H]2[C@@H]1CO ZINC000095599502 563192460 /nfs/dbraw/zinc/19/24/60/563192460.db2.gz CVHZUVCNTPUAQZ-MPJJRAAHSA-N 0 3 437.544 0.764 1 0 ICAFHN COC(=O)[C@@H](NC(=O)c1ccc(N)c(NC(=O)[C@@H](N)CCc2ccccc2)c1)[C@@H](C)O ZINC000096283139 563197202 /nfs/dbraw/zinc/19/72/02/563197202.db2.gz QXMKNXLYBWJERV-FMEYXAORSA-N 0 3 428.489 0.820 1 0 ICAFHN OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCc1cn(CC23CC4CC(CC(C4)C2)C3)nn1 ZINC000096911267 563197796 /nfs/dbraw/zinc/19/77/96/563197796.db2.gz OXAYEPHDICAEMB-BUGVNMIWSA-N 0 3 434.581 0.576 1 0 ICAFHN CNC(=O)Nc1ccc(C(=O)NCCNC[C@H](O)COc2cccc3c2OCCO3)cc1 ZINC000096933228 563199058 /nfs/dbraw/zinc/19/90/58/563199058.db2.gz VJKRNIJLCRHTCF-KRWDZBQOSA-N 0 3 444.488 0.968 1 0 ICAFHN CNC(=O)Nc1ccc(C(=O)NCCNC[C@@H](O)COc2cccc3c2OCCO3)cc1 ZINC000096933229 563199038 /nfs/dbraw/zinc/19/90/38/563199038.db2.gz VJKRNIJLCRHTCF-QGZVFWFLSA-N 0 3 444.488 0.968 1 0 ICAFHN CN(CCNC(=O)C1CCN(S(=O)(=O)N2CCOCC2)CC1)CCc1ccccc1 ZINC000004101652 562941923 /nfs/dbraw/zinc/94/19/23/562941923.db2.gz OZWSUTDNLCNNTE-UHFFFAOYSA-N 0 3 438.594 0.566 3 0 ICAFHN CN(C)CCNC(=O)CN1C(=O)CSc2ccc(S(=O)(=O)N3CCCCC3)cc21 ZINC000008812675 132294705 /nfs/dbraw/zinc/29/47/05/132294705.db2.gz NGCBSEZIQNUZTQ-UHFFFAOYSA-N 0 3 440.591 0.978 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