smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[NH+]=C(NC[C@@H]1C[NH+]2CCN1CC2)N1CCC([C@]2(C)NC(=O)NC2=O)CC1 ZINC000261803943 1074003376 /nfs/dbraw/zinc/00/33/76/1074003376.db2.gz RSKFEBQPTBVRNC-KDOFPFPSSA-N 2 0 377.493 -1.128 20 30 GAEDRP C[NH+]=C(NC[C@@H]1C[NH+]2CCN1CC2)N1CCC([C@@]2(C)NC(=O)NC2=O)CC1 ZINC000261803947 1074003246 /nfs/dbraw/zinc/00/32/46/1074003246.db2.gz RSKFEBQPTBVRNC-RDTXWAMCSA-N 2 0 377.493 -1.128 20 30 GAEDRP C[NH+]=C(NC[C@H]1C[NH+]2CCN1CC2)N1CCN(CC(=O)N2CCOCC2)CC1 ZINC000262774610 1074278057 /nfs/dbraw/zinc/27/80/57/1074278057.db2.gz IVXWJAAZXYYUQP-KRWDZBQOSA-N 2 0 393.536 -1.962 20 30 GAEDRP C[NH+]=C(NC[C@@H]1C[NH+]2CCN1CC2)N1CCN(CC(=O)N2CCOCC2)CC1 ZINC000262774612 1073654301 /nfs/dbraw/zinc/65/43/01/1073654301.db2.gz IVXWJAAZXYYUQP-QGZVFWFLSA-N 2 0 393.536 -1.962 20 30 GAEDRP C[NH+]=C(NC[C@H]1C[NH+]2CCN1CC2)N1CCN(CC(=O)N2CCCC2)CC1 ZINC000262808763 1073654414 /nfs/dbraw/zinc/65/44/14/1073654414.db2.gz UNKCFWPXEPADTH-KRWDZBQOSA-N 2 0 377.537 -1.198 20 30 GAEDRP C[NH+]=C(NC[C@@H]1C[NH+]2CCN1CC2)N1CCN(CC(=O)N2CCCC2)CC1 ZINC000262808764 1074279077 /nfs/dbraw/zinc/27/90/77/1074279077.db2.gz UNKCFWPXEPADTH-QGZVFWFLSA-N 2 0 377.537 -1.198 20 30 GAEDRP C[NH+](C)CC(=O)N1CCN(CC#CCN2CCN(C(=O)C[NH+](C)C)CC2)CC1 ZINC000580174895 1073527876 /nfs/dbraw/zinc/52/78/76/1073527876.db2.gz UNELMAREOLSHBP-UHFFFAOYSA-N 2 0 392.548 -1.599 20 30 GAEDRP C=C(CNC(=O)[C@H]1C[N@@H+]2CCN1CCC2)CNC(=O)[C@@H]1C[NH+]2CCN1CCC2 ZINC000620748804 1074703942 /nfs/dbraw/zinc/70/39/42/1074703942.db2.gz ZLMGPNLSYMSTHO-HDICACEKSA-N 2 0 390.532 -1.445 20 30 GAEDRP C=C(CNC(=O)[C@H]1C[NH+]2CCN1CCC2)CNC(=O)[C@H]1C[N@@H+]2CCN1CCC2 ZINC000620748805 1074704115 /nfs/dbraw/zinc/70/41/15/1074704115.db2.gz ZLMGPNLSYMSTHO-QZTJIDSGSA-N 2 0 390.532 -1.445 20 30 GAEDRP C=C(CNC(=O)[C@@H]1C[NH+]2CCN1CCC2)CNC(=O)[C@@H]1C[N@@H+]2CCN1CCC2 ZINC000620748806 1074703909 /nfs/dbraw/zinc/70/39/09/1074703909.db2.gz ZLMGPNLSYMSTHO-ROUUACIJSA-N 2 0 390.532 -1.445 20 30 GAEDRP C=CC[NH+]1CCC(NC(=O)C(=O)N2CCN(C(=O)N3CC[NH2+]CC3)CC2)CC1 ZINC000627386337 1075775718 /nfs/dbraw/zinc/77/57/18/1075775718.db2.gz MJBHEORWZSIMGF-UHFFFAOYSA-N 2 0 392.504 -1.078 20 30 GAEDRP C[C@]12C[NH+](CC#CC[N@H+]3C[C@]4(C)C(=O)NC(=O)[C@]4(C)C3)C[C@@]1(C)C(=O)NC2=O ZINC000639945321 1075808514 /nfs/dbraw/zinc/80/85/14/1075808514.db2.gz USVWPHGZTFKEKD-FGYAAKKASA-N 2 0 386.452 -1.041 20 30 GAEDRP C[C@]12C[NH+](CC#CC[NH+]3C[C@]4(C)C(=O)NC(=O)[C@@]4(C)C3)C[C@]1(C)C(=O)NC2=O ZINC000639945322 1075808554 /nfs/dbraw/zinc/80/85/54/1075808554.db2.gz USVWPHGZTFKEKD-UAFMIMERSA-N 2 0 386.452 -1.041 20 30 GAEDRP C[C@]12C[NH+](CC#CC[N@@H+]3C[C@]4(C)C(=O)NC(=O)[C@]4(C)C3)C[C@]1(C)C(=O)NC2=O ZINC000639945323 1075808405 /nfs/dbraw/zinc/80/84/05/1075808405.db2.gz USVWPHGZTFKEKD-WTGUMLROSA-N 2 0 386.452 -1.041 20 30 GAEDRP C[NH+](C)CCN1CCN(CC#CCN2CCN(CC[NH+](C)C)C(=O)C2)CC1=O ZINC000649685812 1075844663 /nfs/dbraw/zinc/84/46/63/1075844663.db2.gz MWCXPONJLCWPLW-UHFFFAOYSA-N 2 0 392.548 -1.599 20 30 GAEDRP O=C(NCC#CCNC(=O)[C@@H]1C[N@@H+]2CCN1CCC2)[C@H]1C[NH+]2CCN1CCC2 ZINC000681340821 1073509577 /nfs/dbraw/zinc/50/95/77/1073509577.db2.gz PMXPWITUPMVDRI-HDICACEKSA-N 2 0 388.516 -1.998 20 30 GAEDRP O=C(NCC#CCNC(=O)[C@H]1C[N@@H+]2CCN1CCC2)[C@H]1C[NH+]2CCN1CCC2 ZINC000681340822 1073509498 /nfs/dbraw/zinc/50/94/98/1073509498.db2.gz PMXPWITUPMVDRI-QZTJIDSGSA-N 2 0 388.516 -1.998 20 30 GAEDRP O=C(NCC#CCNC(=O)[C@@H]1C[N@@H+]2CCN1CCC2)[C@@H]1C[NH+]2CCN1CCC2 ZINC000681340823 1073509336 /nfs/dbraw/zinc/50/93/36/1073509336.db2.gz PMXPWITUPMVDRI-ROUUACIJSA-N 2 0 388.516 -1.998 20 30 GAEDRP C#CCN(CC(=O)N1C[C@@H]2C[NH+](C)C[C@@H]2C1)CC(=O)N1C[C@@H]2C[N@H+](C)C[C@@H]2C1 ZINC000822502915 1075049313 /nfs/dbraw/zinc/04/93/13/1075049313.db2.gz WLTKSQVEBVNLMP-QGFMHUBQSA-N 2 0 387.528 -1.038 20 30 GAEDRP C#CCN(CC(=O)N1C[C@H]2[C@@H](C1)[C@@H]2[NH+](C)C)CC(=O)N1C[C@H]2[C@@H](C1)[C@@H]2[NH+](C)C ZINC000823381180 1075050695 /nfs/dbraw/zinc/05/06/95/1075050695.db2.gz LDPHWZDZTSTZPU-PELSRWGHSA-N 2 0 387.528 -1.042 20 30 GAEDRP C#CCNc1nc(NCC[NH+]2CC[C@@H](O)C2)nc(NCC[N@H+]2CC[C@@H](O)C2)n1 ZINC000858812196 1075456401 /nfs/dbraw/zinc/45/64/01/1075456401.db2.gz LYGSCFUCSSCTFZ-HUUCEWRRSA-N 2 0 390.492 -1.126 20 30 GAEDRP C#CCNc1nc(NCC[NH+]2CC[C@H](O)C2)nc(NCC[N@H+]2CC[C@H](O)C2)n1 ZINC000858868548 1075456374 /nfs/dbraw/zinc/45/63/74/1075456374.db2.gz LYGSCFUCSSCTFZ-GJZGRUSLSA-N 2 0 390.492 -1.126 20 30 GAEDRP O=C(NCC#CCNC(=O)C1C[NH+]([C@H]2CCOC2)C1)C1C[NH+]([C@@H]2CCOC2)C1 ZINC000897358000 1074263873 /nfs/dbraw/zinc/26/38/73/1074263873.db2.gz OQWHBESJFJVVIY-HDICACEKSA-N 2 0 390.484 -1.336 20 30 GAEDRP O=C(NCC#CCNC(=O)C1C[NH+]([C@@H]2CCOC2)C1)C1C[NH+]([C@@H]2CCOC2)C1 ZINC000897358001 1074263888 /nfs/dbraw/zinc/26/38/88/1074263888.db2.gz OQWHBESJFJVVIY-QZTJIDSGSA-N 2 0 390.484 -1.336 20 30 GAEDRP O=C(NCC#CCNC(=O)C1C[NH+]([C@H]2CCOC2)C1)C1C[NH+]([C@H]2CCOC2)C1 ZINC000897358002 1074263778 /nfs/dbraw/zinc/26/37/78/1074263778.db2.gz OQWHBESJFJVVIY-ROUUACIJSA-N 2 0 390.484 -1.336 20 30 GAEDRP C=C1[C@H](C(=O)NCCN2CC[NH+](C)CC2)[C@@H]1C(=O)NCCN1CC[NH+](C)CC1 ZINC000900043271 1073427856 /nfs/dbraw/zinc/42/78/56/1073427856.db2.gz JCVANCOKXRAOSM-HDICACEKSA-N 2 0 392.548 -1.484 20 30 GAEDRP C=C1[C@@H](C(=O)NCCN2CC[NH+](C)CC2)[C@@H]1C(=O)NCCN1CC[NH+](C)CC1 ZINC000900043272 1073427808 /nfs/dbraw/zinc/42/78/08/1073427808.db2.gz JCVANCOKXRAOSM-QZTJIDSGSA-N 2 0 392.548 -1.484 20 30 GAEDRP C=C1[C@H](C(=O)NCCN2CC[NH+](C)CC2)[C@H]1C(=O)NCCN1CC[NH+](C)CC1 ZINC000900043273 1073427846 /nfs/dbraw/zinc/42/78/46/1073427846.db2.gz JCVANCOKXRAOSM-ROUUACIJSA-N 2 0 392.548 -1.484 20 30 GAEDRP CN1CC[NH+](C)CC(C(=O)NCC#CCNC(=O)C2CN(C)CC[N@H+](C)C2)C1 ZINC000907296369 1074464052 /nfs/dbraw/zinc/46/40/52/1074464052.db2.gz PXKBTYAAVKYWLW-UHFFFAOYSA-N 2 0 392.548 -1.791 20 30 GAEDRP C#CCN(C(=O)C(=O)N1CCN(CC[NH+](C)C)C(=O)C1)C1CC[NH+](C)CC1 ZINC000910886132 1074479622 /nfs/dbraw/zinc/47/96/22/1074479622.db2.gz KSINVZUGZTXULF-UHFFFAOYSA-N 2 0 377.489 -1.225 20 30 GAEDRP C=C1[C@H](C(=O)N2CC[NH+]3C[C@H](O)C[C@H]3C2)[C@H]1C(=O)N1CC[N@@H+]2C[C@H](O)C[C@H]2C1 ZINC000912054369 1074494543 /nfs/dbraw/zinc/49/45/43/1074494543.db2.gz LIBNANOFPQMGBG-ARAZSQDJSA-N 2 0 390.484 -1.657 20 30 GAEDRP C=C1[C@@H](C(=O)N2CC[NH+]3C[C@H](O)C[C@H]3C2)[C@@H]1C(=O)N1CC[N@@H+]2C[C@H](O)C[C@H]2C1 ZINC000912054373 1074494580 /nfs/dbraw/zinc/49/45/80/1074494580.db2.gz LIBNANOFPQMGBG-DWMDIXPDSA-N 2 0 390.484 -1.657 20 30 GAEDRP C=C1[C@H](C(=O)N2CC[N@@H+]3C[C@H](O)C[C@H]3C2)[C@@H]1C(=O)N1CC[NH+]2C[C@H](O)C[C@H]2C1 ZINC000912054375 1074494523 /nfs/dbraw/zinc/49/45/23/1074494523.db2.gz LIBNANOFPQMGBG-PVWHLQNVSA-N 2 0 390.484 -1.657 20 30 GAEDRP C=C(CNC(=O)C1CN(C)CC[NH+](C)C1)CNC(=O)C1CN(C)CC[N@H+](C)C1 ZINC000912724786 1074499033 /nfs/dbraw/zinc/49/90/33/1074499033.db2.gz RODAFLUODQCOMO-UHFFFAOYSA-N 2 0 394.564 -1.238 20 30 GAEDRP CC[C@@H]1[C@@H](C(=O)N2C[C@@H]([NH2+]CC(=O)NCC#N)[C@@H](n3ccnn3)C2)CC[N@@H+]1C ZINC001129849972 1075020503 /nfs/dbraw/zinc/02/05/03/1075020503.db2.gz GNFBOOHZQUDBEJ-JJXSEGSLSA-N 2 0 388.476 -1.010 20 30 GAEDRP CS(=O)(=O)O[C@H]1C[NH2+][C@H](C(=O)N[C@@H](CCCC[NH3+])C(=O)N2CCCC2)C1 ZINC001157380155 1073925271 /nfs/dbraw/zinc/92/52/71/1073925271.db2.gz XLDXGZSJJMKDPN-RDBSUJKOSA-N 2 0 390.506 -1.071 20 30 GAEDRP CS(=O)(=O)O[C@H]1C[NH2+][C@H](C(=O)N2Cc3ncnn3C3(CC[NH2+]CC3)C2)C1 ZINC001158277912 1073932954 /nfs/dbraw/zinc/93/29/54/1073932954.db2.gz XHFRXEKLPPHKKM-NEPJUHHUSA-N 2 0 384.462 -1.594 20 30 GAEDRP CCOC(=O)[C@@H]1C[C@H]2C[NH2+]C[C@H]2N1C(=O)[C@@H]1C[C@@H](OS(C)(=O)=O)C[NH2+]1 ZINC001158497789 1073934206 /nfs/dbraw/zinc/93/42/06/1073934206.db2.gz HZDNMEXHWVHERI-FPYNETTCSA-N 2 0 375.447 -1.555 20 30 GAEDRP CCOC(=O)[C@]12CN(C(=O)[C@@H]3C[C@@H](OS(C)(=O)=O)C[NH2+]3)C[C@H]1C[NH2+]CC2 ZINC001160813455 1073981189 /nfs/dbraw/zinc/98/11/89/1073981189.db2.gz ZEGFWWIWVMTACQ-NFFDBFGFSA-N 2 0 389.474 -1.306 20 30 GAEDRP COC(=O)[C@@]12CC[NH2+][C@@H]1CN(C(=O)[C@@H]1C[C@@H](OS(C)(=O)=O)C[NH2+]1)CC2 ZINC001161479391 1073989502 /nfs/dbraw/zinc/98/95/02/1073989502.db2.gz KOYYDOPXPQRKQY-NWJSVONSSA-N 2 0 375.447 -1.553 20 30 GAEDRP COC(=O)[C@@]12CC[NH2+][C@H]1CN(C(=O)[C@@H]1C[C@@H](OS(C)(=O)=O)C[NH2+]1)CC2 ZINC001161479392 1073989518 /nfs/dbraw/zinc/98/95/18/1073989518.db2.gz KOYYDOPXPQRKQY-OXJKWZBOSA-N 2 0 375.447 -1.553 20 30 GAEDRP COC(=O)[C@]12CC[NH2+][C@H]1CN(C(=O)[C@@H]1C[C@@H](OS(C)(=O)=O)C[NH2+]1)CC2 ZINC001161479393 1073990112 /nfs/dbraw/zinc/99/01/12/1073990112.db2.gz KOYYDOPXPQRKQY-YXMPFFBPSA-N 2 0 375.447 -1.553 20 30 GAEDRP COC(=O)[C@]12CC[NH2+][C@@H]1CN(C(=O)[C@@H]1C[C@@H](OS(C)(=O)=O)C[NH2+]1)CC2 ZINC001161479394 1073990154 /nfs/dbraw/zinc/99/01/54/1073990154.db2.gz KOYYDOPXPQRKQY-ZAZJYDDPSA-N 2 0 375.447 -1.553 20 30 GAEDRP CS(=O)(=O)O[C@H]1C[NH2+][C@H](C(=O)NC[C@@H]2CO[C@@]3(C2)C[NH2+]CCOC3)C1 ZINC001219839239 1074037220 /nfs/dbraw/zinc/03/72/20/1074037220.db2.gz YJVDBGZKJVIKMN-CXTNEJHOSA-N 2 0 377.463 -1.796 20 30 GAEDRP CS(=O)(=O)O[C@H]1C[NH2+][C@H](C(=O)NC[C@@H]2CO[C@]3(C2)C[NH2+]CCOC3)C1 ZINC001219839244 1074037339 /nfs/dbraw/zinc/03/73/39/1074037339.db2.gz YJVDBGZKJVIKMN-GUIRCDHDSA-N 2 0 377.463 -1.796 20 30 GAEDRP CS(=O)(=O)O[C@H]1C[NH2+][C@H](C(=O)NC[C@H]2CO[C@]3(C2)C[NH2+]CCOC3)C1 ZINC001219839245 1074037247 /nfs/dbraw/zinc/03/72/47/1074037247.db2.gz YJVDBGZKJVIKMN-SFDCQRBFSA-N 2 0 377.463 -1.796 20 30 GAEDRP CS(=O)(=O)O[C@H]1C[NH2+][C@H](C(=O)NC[C@H]2CO[C@@]3(C2)C[NH2+]CCOC3)C1 ZINC001219839247 1074037105 /nfs/dbraw/zinc/03/71/05/1074037105.db2.gz YJVDBGZKJVIKMN-XFMPKHEZSA-N 2 0 377.463 -1.796 20 30 GAEDRP C=C(CNC(=O)[C@@H]1C[NH+]2CCN1C[C@H]2C)CNC(=O)[C@@H]1C[N@H+]2CCN1C[C@@H]2C ZINC001263864720 1074267703 /nfs/dbraw/zinc/26/77/03/1074267703.db2.gz MAURTSHPWHIOHE-MHORFTMASA-N 2 0 390.532 -1.448 20 30 GAEDRP C=C(CNC(=O)[C@H]1C[NH+]2CCN1C[C@H]2C)CNC(=O)[C@@H]1C[N@H+]2CCN1C[C@@H]2C ZINC001263864721 1074267836 /nfs/dbraw/zinc/26/78/36/1074267836.db2.gz MAURTSHPWHIOHE-USTZCAOPSA-N 2 0 390.532 -1.448 20 30 GAEDRP C=C(CNC(=O)[C@H]1C[N@H+]2CCN1C[C@@H]2C)CNC(=O)[C@@H]1C[NH+]2CCN1C[C@@H]2C ZINC001263864722 1074267622 /nfs/dbraw/zinc/26/76/22/1074267622.db2.gz MAURTSHPWHIOHE-XLAORIBOSA-N 2 0 390.532 -1.448 20 30 GAEDRP C=C(CNC(=O)[C@@H]1C[NH+]2CCN1C[C@@H]2C)CNC(=O)[C@@H]1C[N@H+]2CCN1C[C@@H]2C ZINC001263864723 1074268416 /nfs/dbraw/zinc/26/84/16/1074268416.db2.gz MAURTSHPWHIOHE-XSLAGTTESA-N 2 0 390.532 -1.448 20 30 GAEDRP C=CCS(=O)(=O)CCNC(=O)C(=O)N1C[C@@H](C[NH+](C)C)[C@H](C[NH+](C)C)C1 ZINC001330757237 1074923884 /nfs/dbraw/zinc/92/38/84/1074923884.db2.gz GOACJCAQHNIYPP-HUUCEWRRSA-N 2 0 388.534 -1.099 20 30 GAEDRP C[C@@H]1CN2CC[NH+]1C[C@@H]2C(=O)NCC#CCNC(=O)[C@H]1C[N@H+]2CCN1C[C@H]2C ZINC001346531192 1075151009 /nfs/dbraw/zinc/15/10/09/1075151009.db2.gz MZXBUZHDPCKWNG-BRSBDYLESA-N 2 0 388.516 -2.001 20 30 GAEDRP C[C@@H]1CN2CC[NH+]1C[C@H]2C(=O)NCC#CCNC(=O)[C@H]1C[N@H+]2CCN1C[C@H]2C ZINC001346531193 1075151070 /nfs/dbraw/zinc/15/10/70/1075151070.db2.gz MZXBUZHDPCKWNG-TVFCKZIOSA-N 2 0 388.516 -2.001 20 30 GAEDRP C[C@@H]1CN2CC[NH+]1C[C@@H]2C(=O)NCC#CCNC(=O)[C@@H]1C[N@H+]2CCN1C[C@@H]2C ZINC001346531735 1075151125 /nfs/dbraw/zinc/15/11/25/1075151125.db2.gz MZXBUZHDPCKWNG-USTZCAOPSA-N 2 0 388.516 -2.001 20 30 GAEDRP C[C@@H]1CN2CC[NH+]1C[C@@H]2C(=O)NCC#CCNC(=O)[C@H]1C[N@H+]2CCN1C[C@@H]2C ZINC001346531738 1075151202 /nfs/dbraw/zinc/15/12/02/1075151202.db2.gz MZXBUZHDPCKWNG-XMTFNYHQSA-N 2 0 388.516 -2.001 20 30 GAEDRP C#CC[NH+]1CCC(C(=O)NC[C@@H](O)CNc2cc[nH+]cc2-c2nn[nH]n2)CC1 ZINC001602718435 1076272057 /nfs/dbraw/zinc/27/20/57/1076272057.db2.gz VDBKLRTVHQUDAV-AWEZNQCLSA-N 2 0 384.444 -1.082 20 30 GAEDRP C#CC[NH+]1CCC(C(=O)NC[C@H](O)CNc2cc[nH+]cc2-c2nn[nH]n2)CC1 ZINC001602718437 1076271933 /nfs/dbraw/zinc/27/19/33/1076271933.db2.gz VDBKLRTVHQUDAV-CQSZACIVSA-N 2 0 384.444 -1.082 20 30 GAEDRP