smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCS(=O)(=O)NCCc1ccc(S(=O)(=O)[N-]c2nc(CC(=O)OC)n[nH]2)s1 ZINC000460534995 1073073851 /nfs/dbraw/zinc/07/38/51/1073073851.db2.gz TXTDQJLLMMJSMB-UHFFFAOYSA-N -1 2 437.525 -0.136 20 0 IBADLM COCCNC(=O)Cn1cc(NS(=O)(=O)c2ccc(C(=O)NCC(=O)[O-])cc2)cn1 ZINC000525011473 1072732250 /nfs/dbraw/zinc/73/22/50/1072732250.db2.gz KWPNKYIZDGRMLZ-UHFFFAOYSA-N -1 2 439.450 -0.739 20 0 IBADLM Cn1ncc(NS(=O)(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)c1C(=O)[O-] ZINC000539843389 1072470406 /nfs/dbraw/zinc/47/04/06/1072470406.db2.gz PKGRAMFIACFLRM-UHFFFAOYSA-N -1 2 430.464 -0.060 20 0 IBADLM CCS(=O)(=O)c1ccc(C(=O)[O-])c(NS(=O)(=O)c2cn(C)c(=O)n(C)c2=O)c1 ZINC000547615769 1070793716 /nfs/dbraw/zinc/79/37/16/1070793716.db2.gz UDOLSGLCGURXRC-UHFFFAOYSA-N -1 2 431.448 -0.623 20 0 IBADLM COCCNC(=O)Cn1cc(NS(=O)(=O)c2cc3c(c(C(=O)[O-])c2)OCCO3)cn1 ZINC000607617449 1072387267 /nfs/dbraw/zinc/38/72/67/1072387267.db2.gz YVXWCIMMBSUCBC-UHFFFAOYSA-N -1 2 440.434 -0.084 20 0 IBADLM CS(=O)(=O)[N-]c1nnc(NC(=O)c2ccc(S(=O)(=O)N3CCOCC3)o2)s1 ZINC000615884955 1072993908 /nfs/dbraw/zinc/99/39/08/1072993908.db2.gz JQRYQYOFNBRSDA-UHFFFAOYSA-N -1 2 437.481 -0.224 20 0 IBADLM Cn1[n-]c(Br)c2c(=NCCNC(=O)C[C@@H]3SC(=N)NC3=O)ncnc1-2 ZINC000742640604 1073545394 /nfs/dbraw/zinc/54/53/94/1073545394.db2.gz RZRBEZCVALNASL-LURJTMIESA-N -1 2 427.288 -0.416 20 0 IBADLM Cn1[n-]c(Br)c2c(=NCCNC(=O)C[C@H]3SC(=N)NC3=O)ncnc1-2 ZINC000742640605 1073545538 /nfs/dbraw/zinc/54/55/38/1073545538.db2.gz RZRBEZCVALNASL-ZCFIWIBFSA-N -1 2 427.288 -0.416 20 0 IBADLM COC(=O)[C@]1([N-]C(=O)C(F)(F)C(F)(F)C(=O)N[C@@]2(C(=O)OC)CCOC2)CCOC1 ZINC000755626501 1072918522 /nfs/dbraw/zinc/91/85/22/1072918522.db2.gz MWOIAPHYHWXFAM-KBPBESRZSA-N -1 2 444.334 -0.846 20 0 IBADLM COC(=O)[C@@]1([N-]C(=O)C(F)(F)C(F)(F)C(=O)N[C@]2(C(=O)OC)CCOC2)CCOC1 ZINC000755626514 1072918394 /nfs/dbraw/zinc/91/83/94/1072918394.db2.gz MWOIAPHYHWXFAM-ZIAGYGMSSA-N -1 2 444.334 -0.846 20 0 IBADLM COCCCn1c(=O)c2ccc(C(=O)NCCC(=O)[N-]S(C)(=O)=O)cc2[nH]c1=S ZINC000763451557 1072964045 /nfs/dbraw/zinc/96/40/45/1072964045.db2.gz LKCYCLKEGSMUKC-UHFFFAOYSA-N -1 2 442.519 -0.083 20 0 IBADLM COCCCn1c(=O)c2ccc(C(=O)[N-]S(=O)(=O)c3cnnn3C)cc2[nH]c1=S ZINC000781732750 1072972091 /nfs/dbraw/zinc/97/20/91/1072972091.db2.gz ROGQHKRPAPZMKN-UHFFFAOYSA-N -1 2 438.491 -0.031 20 0 IBADLM CN(C)c1noc(C[N-]C(=O)C(F)(F)C(F)(F)C(=O)NCc2nc(N(C)C)no2)n1 ZINC000793850410 1073840763 /nfs/dbraw/zinc/84/07/63/1073840763.db2.gz HHQIRQVRPUBDDQ-UHFFFAOYSA-N -1 2 438.342 -0.212 20 0 IBADLM Cn1cc(NS(=O)(=O)c2ccsc2C(=O)NCCC(=O)[N-]S(C)(=O)=O)cn1 ZINC000800549872 1072661257 /nfs/dbraw/zinc/66/12/57/1072661257.db2.gz PWNPRVFIPXZLAR-UHFFFAOYSA-N -1 2 435.509 -0.522 20 0 IBADLM CCn1c(=O)c2ccc(C(=O)[N-]S(=O)(=O)N3CCN(C(C)=O)CC3)cc2[nH]c1=S ZINC000813946993 1074008776 /nfs/dbraw/zinc/00/87/76/1074008776.db2.gz VGQRZYUGMFIMND-UHFFFAOYSA-N -1 2 439.519 -0.156 20 0 IBADLM CS(=O)(=O)N(Cc1noc2c1C[NH2+]CC2)C(=O)c1cc(S(=O)(=O)[O-])ccc1[O-] ZINC001148916673 1074115093 /nfs/dbraw/zinc/11/50/93/1074115093.db2.gz BKPUOMUYMJSGJB-UHFFFAOYSA-N -1 2 431.448 -0.125 20 0 IBADLM O=C(CCNC(=O)c1sc(C(=O)[O-])c2c1OCCO2)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)[O-] ZINC001152712938 1073127647 /nfs/dbraw/zinc/12/76/47/1073127647.db2.gz BQGHCRAANPLRIP-VIFPVBQESA-N -1 2 438.418 -0.127 20 0 IBADLM O=C(CCNC(=O)c1sc(C(=O)[O-])c2c1OCCO2)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)[O-] ZINC001152712938 1073127642 /nfs/dbraw/zinc/12/76/42/1073127642.db2.gz BQGHCRAANPLRIP-VIFPVBQESA-N -1 2 438.418 -0.127 20 0 IBADLM C[C@H]1[C@H](NC(=O)COc2ccc(C[C@H]3SC(=O)NC3=O)cc2)C(=O)N1S(=O)(=O)[O-] ZINC001182550995 1074231911 /nfs/dbraw/zinc/23/19/11/1074231911.db2.gz WZHSMLPLCXJFAQ-KDDOJWQBSA-N -1 2 443.459 -0.522 20 0 IBADLM C[C@H]1[C@H](NC(=O)COc2ccc(C[C@@H]3SC(=O)NC3=O)cc2)C(=O)N1S(=O)(=O)[O-] ZINC001182550998 1074231894 /nfs/dbraw/zinc/23/18/94/1074231894.db2.gz WZHSMLPLCXJFAQ-QWRKXWFKSA-N -1 2 443.459 -0.522 20 0 IBADLM O=C([O-])COc1ccc(OCC(=O)NCCC(=O)N[C@@H](Cc2c[nH+]c[nH]2)C(=O)[O-])cc1 ZINC001183911543 1074254145 /nfs/dbraw/zinc/25/41/45/1074254145.db2.gz LGBZOWPERRMCQI-HNNXBMFYSA-N -1 2 434.405 -0.430 20 0 IBADLM O=C([O-])COc1ccc(OCC(=O)NCCC(=O)N[C@@H](Cc2c[nH]c[nH+]2)C(=O)[O-])cc1 ZINC001183911543 1074254141 /nfs/dbraw/zinc/25/41/41/1074254141.db2.gz LGBZOWPERRMCQI-HNNXBMFYSA-N -1 2 434.405 -0.430 20 0 IBADLM O=[P@]1([O-])OC[C@H]2O[C@@H](n3cnc4c3ncnc4NS(=O)(=O)CC3CC3)[C@H](O)[C@@H]2O1 ZINC001188931096 1074321518 /nfs/dbraw/zinc/32/15/18/1074321518.db2.gz XAXNRXNCLKUZPB-IDTAVKCVSA-N -1 2 447.366 -0.248 20 0 IBADLM O=[P@]1([O-])OC[C@H]2O[C@@H](n3cnc4c3ncnc4NS(=O)(=O)CC3CC3)[C@@H](O)[C@@H]2O1 ZINC001188937954 1074321561 /nfs/dbraw/zinc/32/15/61/1074321561.db2.gz XAXNRXNCLKUZPB-JMLLCIOISA-N -1 2 447.366 -0.248 20 0 IBADLM O=[P@]1([O-])OC[C@H]2O[C@@H](n3cnc4c3ncnc4NS(=O)(=O)CC3CC3)[C@@H](O)[C@H]2O1 ZINC001188937956 1074321618 /nfs/dbraw/zinc/32/16/18/1074321618.db2.gz XAXNRXNCLKUZPB-RTOGKPCTSA-N -1 2 447.366 -0.248 20 0 IBADLM O=[P@]1([O-])O[C@H]2[C@@H](O1)[C@@H](n1cnc3c1ncnc3NS(=O)(=O)CC1CC1)O[C@H]2CO ZINC001188938504 1074321460 /nfs/dbraw/zinc/32/14/60/1074321460.db2.gz IDLCUTQWGWTGKI-AGSIJNCFSA-N -1 2 447.366 -0.248 20 0 IBADLM O=[P@@]1([O-])O[C@@H]2[C@H](O1)[C@H](CO)O[C@H]2n1cnc2c1ncnc2NS(=O)(=O)CC1CC1 ZINC001188938505 1074321426 /nfs/dbraw/zinc/32/14/26/1074321426.db2.gz IDLCUTQWGWTGKI-CYFJXOGMSA-N -1 2 447.366 -0.248 20 0 IBADLM O=[P@]1([O-])O[C@@H]2[C@H](CO)O[C@@H](n3cnc4c3ncnc4NS(=O)(=O)CC3CC3)[C@H]2O1 ZINC001188938506 1074321664 /nfs/dbraw/zinc/32/16/64/1074321664.db2.gz IDLCUTQWGWTGKI-WQURNTSKSA-N -1 2 447.366 -0.248 20 0 IBADLM O=[P@]1([O-])O[C@@H]2[C@H](CO)O[C@H](n3cnc4c3ncnc4NS(=O)(=O)CC3CC3)[C@H]2O1 ZINC001188938507 1074321942 /nfs/dbraw/zinc/32/19/42/1074321942.db2.gz IDLCUTQWGWTGKI-ZMZKGCHWSA-N -1 2 447.366 -0.248 20 0 IBADLM CS(=O)(=O)[N-]c1ccsc1C(=O)NCCC(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)[O-] ZINC001196738981 1074380284 /nfs/dbraw/zinc/38/02/84/1074380284.db2.gz HJESYPCAFLJQLB-NSHDSACASA-N -1 2 429.480 -0.225 20 0 IBADLM CS(=O)(=O)[N-]c1ccsc1C(=O)NCCC(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)[O-] ZINC001196738981 1074380280 /nfs/dbraw/zinc/38/02/80/1074380280.db2.gz HJESYPCAFLJQLB-NSHDSACASA-N -1 2 429.480 -0.225 20 0 IBADLM C[C@H]1[C@H](NC(=O)c2cc(-n3ncc(=O)[nH]c3=O)ccc2Cl)C(=O)N1S(=O)(=O)[O-] ZINC001198002872 1074389409 /nfs/dbraw/zinc/38/94/09/1074389409.db2.gz VCRPZLCJIJUQQU-KGFZYKRKSA-N -1 2 429.798 -0.882 20 0 IBADLM O=C(Nc1cc(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])cc(O)c21)[C@@H]1COCC[NH2+]1 ZINC001218902890 1073368573 /nfs/dbraw/zinc/36/85/73/1073368573.db2.gz VXFVAUUOJJOUEM-LBPRGKRZSA-N -1 2 432.432 -0.034 20 0 IBADLM O=C(Nc1c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c2cccc(O)c21)[C@@H]1COCC[NH2+]1 ZINC001218919458 1073368842 /nfs/dbraw/zinc/36/88/42/1073368842.db2.gz ADRKIEXJHUGCAG-VIFPVBQESA-N -1 2 432.432 -0.034 20 0 IBADLM COC(=O)[C@@H]([NH3+])CC(=O)Nc1c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c2cccc(O)c21 ZINC001218920575 1073368937 /nfs/dbraw/zinc/36/89/37/1073368937.db2.gz XOYSTGPHCUXKDC-QMMMGPOBSA-N -1 2 448.431 -0.132 20 0 IBADLM O=c1nc2nc(Br)[n-]c2c(O[C@H](C[NH+]2CCOCC2)CS(=O)(=O)[O-])[nH]1 ZINC001227594019 1073449983 /nfs/dbraw/zinc/44/99/83/1073449983.db2.gz KHEIHEZAMGCYRK-SSDOTTSWSA-N -1 2 438.260 -0.212 20 0 IBADLM O=c1nc2nc(Br)[n-]c2c(O[C@@H](C[NH+]2CCOCC2)CS(=O)(=O)[O-])[nH]1 ZINC001227594026 1073450152 /nfs/dbraw/zinc/45/01/52/1073450152.db2.gz KHEIHEZAMGCYRK-ZETCQYMHSA-N -1 2 438.260 -0.212 20 0 IBADLM CC(C)[NH+]1CC(O[C@@H]2[C@H](O)[C@@H](COP(=O)([O-])[O-])O[C@H]2n2cnc3c2nc[nH]c3=O)C1 ZINC001227662697 1073450141 /nfs/dbraw/zinc/45/01/41/1073450141.db2.gz AAMUUSDCMBBEFP-XNIJJKJLSA-N -1 2 445.369 -0.623 20 0 IBADLM CC(C)[NH+]1CC(O[C@H]2[C@H](O)[C@@H](COP(=O)([O-])[O-])O[C@H]2n2cnc3c2nc[nH]c3=O)C1 ZINC001227662702 1073450039 /nfs/dbraw/zinc/45/00/39/1073450039.db2.gz AAMUUSDCMBBEFP-YGSHXTJESA-N -1 2 445.369 -0.623 20 0 IBADLM O=c1cc(I)nc(O[C@H](CN2CCOCC2)CS(=O)(=O)[O-])[nH]1 ZINC001228946896 1073458288 /nfs/dbraw/zinc/45/82/88/1073458288.db2.gz QNNSYQHOSHFWSD-MRVPVSSYSA-N -1 2 445.235 -0.246 20 0 IBADLM O=c1cc(I)nc(O[C@@H](CN2CCOCC2)CS(=O)(=O)[O-])[nH]1 ZINC001228946964 1073458229 /nfs/dbraw/zinc/45/82/29/1073458229.db2.gz QNNSYQHOSHFWSD-QMMMGPOBSA-N -1 2 445.235 -0.246 20 0 IBADLM CCCS(=O)(=O)Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2CO[P@](=O)([O-])O[C@H]2[C@H]1O ZINC001253618366 1073570097 /nfs/dbraw/zinc/57/00/97/1073570097.db2.gz HJHAUDODJASXHK-QYVSTXNMSA-N -1 2 435.355 -0.248 20 0 IBADLM CCCS(=O)(=O)Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2CO[P@](=O)([O-])O[C@H]2[C@@H]1O ZINC001253626387 1073570163 /nfs/dbraw/zinc/57/01/63/1073570163.db2.gz HJHAUDODJASXHK-ISCDUZKHSA-N -1 2 435.355 -0.248 20 0 IBADLM CCCS(=O)(=O)Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2CO[P@](=O)([O-])O[C@@H]2[C@@H]1O ZINC001253626388 1073570730 /nfs/dbraw/zinc/57/07/30/1073570730.db2.gz HJHAUDODJASXHK-ZRPKBAQZSA-N -1 2 435.355 -0.248 20 0 IBADLM CCCS(=O)(=O)Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H]2O[P@](=O)([O-])O[C@@H]12 ZINC001253634766 1073570758 /nfs/dbraw/zinc/57/07/58/1073570758.db2.gz VQUSAZMPNYXEKS-ISCDUZKHSA-N -1 2 435.355 -0.248 20 0 IBADLM CCCS(=O)(=O)Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H]2O[P@](=O)([O-])O[C@H]12 ZINC001253634767 1073570934 /nfs/dbraw/zinc/57/09/34/1073570934.db2.gz VQUSAZMPNYXEKS-ZRPKBAQZSA-N -1 2 435.355 -0.248 20 0 IBADLM CC(C)CS(=O)(=O)Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2CO[P@](=O)([O-])O[C@H]2[C@H]1O ZINC001259878484 1073637623 /nfs/dbraw/zinc/63/76/23/1073637623.db2.gz KWCYNBXPPLRKAL-IDTAVKCVSA-N -1 2 449.382 -0.002 20 0 IBADLM CC(C)CS(=O)(=O)Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2CO[P@](=O)([O-])O[C@H]2[C@@H]1O ZINC001259878488 1073637790 /nfs/dbraw/zinc/63/77/90/1073637790.db2.gz KWCYNBXPPLRKAL-JMLLCIOISA-N -1 2 449.382 -0.002 20 0 IBADLM CC(C)CS(=O)(=O)Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2CO[P@](=O)([O-])O[C@@H]2[C@@H]1O ZINC001259878490 1073637699 /nfs/dbraw/zinc/63/76/99/1073637699.db2.gz KWCYNBXPPLRKAL-RTOGKPCTSA-N -1 2 449.382 -0.002 20 0 IBADLM CC(C)CS(=O)(=O)Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H]2O[P@](=O)([O-])O[C@@H]12 ZINC001259879893 1073637567 /nfs/dbraw/zinc/63/75/67/1073637567.db2.gz UWBGBEMAHFIBCO-JMLLCIOISA-N -1 2 449.382 -0.002 20 0 IBADLM CC(C)CS(=O)(=O)Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H]2O[P@](=O)([O-])O[C@H]12 ZINC001259879894 1073637728 /nfs/dbraw/zinc/63/77/28/1073637728.db2.gz UWBGBEMAHFIBCO-RTOGKPCTSA-N -1 2 449.382 -0.002 20 0 IBADLM O=C([O-])c1cc(S(=O)(=O)Nc2ccnc3c(N(CCO)CCO)cnn32)ccc1O ZINC001260393973 1073645380 /nfs/dbraw/zinc/64/53/80/1073645380.db2.gz KKZVUVJJFKKQJA-UHFFFAOYSA-N -1 2 437.434 -0.275 20 0 IBADLM