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(C[C@@H]1CC[NH2+]C[C@@H]1Cc1cc(C[NH+]2CCCCC2)on1)N1CC[NH+](Cc2ccccc2)CC1 ZINC000012482417 555985813 /nfs/dbraw/zinc/98/58/13/555985813.db2.gz MUEDWNKHGKNRNF-DQEYMECFSA-N 3 1 479.669 3.163 40 0 biogenic,in-vitro JGABMP CC(C)[C@H]([NH3+])C(=O)N1CCC([C@@H]2C[C@@H](C(=O)Nc3cccc(C(F)(F)F)c3)C[N@H+]2C)CC1 ZINC000222013491 569883807 /nfs/dbraw/zinc/88/38/07/569883807.db2.gz GKUWVUVTUGDHML-UXPWSPDFSA-N 2 1 454.537 3.186 40 0 JGABMP COc1ccc([C@H]2CN(C(C)=O)[C@@H]3CC[N@@H+](CC(=O)Nc4ccc5c(c4)nc(C)n5C)C[C@@H]32)cc1 ZINC000257254520 570124497 /nfs/dbraw/zinc/12/44/97/570124497.db2.gz KDLRODXOKHQVSD-VDKIKQQVSA-N 2 1 475.593 3.165 40 0 JGABMP COc1ccc([C@H]2CN(C(C)=O)[C@@H]3CCN(CC(=O)Nc4ccc5c(c4)nc(C)n5C)C[C@@H]32)cc1 ZINC000257254520 570124499 /nfs/dbraw/zinc/12/44/99/570124499.db2.gz KDLRODXOKHQVSD-VDKIKQQVSA-N 2 1 475.593 3.165 40 0 JGABMP COCC(=O)N1CC[C@@H]2[C@H](C1)[C@@H](c1ccc(OC)cc1)C[N@H+]2Cc1ccccc1OCCC[NH+](C)C ZINC000257256064 570124897 /nfs/dbraw/zinc/12/48/97/570124897.db2.gz KJYDUUBDCTWJFS-ZONZVBGPSA-N 2 1 495.664 3.489 40 0 JGABMP O=C(C[C@@H]1CCN2C[C@@H]1/C=C\COc1ccccc1C[N@@H+](C1CCC1)CC2=O)NCC[NH+]1CCCC1 ZINC000253402203 570096662 /nfs/dbraw/zinc/09/66/62/570096662.db2.gz OAUXIUBBMWXUOE-JQWXVRPUSA-N 2 1 494.680 3.057 40 0 JGABMP O[C@@]1(CN2CCN(c3ccccc3)CC2)CC[N@@H+](Cc2cccc(OCC[NH+]3CCCCC3)c2)C1 ZINC000257335357 570149210 /nfs/dbraw/zinc/14/92/10/570149210.db2.gz YJVBICHFJGBJHF-GDLZYMKVSA-N 2 1 478.681 3.310 40 0 JGABMP O[C@@]1(C[NH+]2CCN(c3ccccc3)CC2)CCN(Cc2cccc(OCC[NH+]3CCCCC3)c2)C1 ZINC000257335357 570149211 /nfs/dbraw/zinc/14/92/11/570149211.db2.gz YJVBICHFJGBJHF-GDLZYMKVSA-N 2 1 478.681 3.310 40 0 JGABMP CC[N@@H+]1CCC[C@H]1CN(Cc1cc2ccc(C)c(C)c2[nH]c1=O)C(=S)NCCC[NH+]1CCOCC1 ZINC000020098005 555632904 /nfs/dbraw/zinc/63/29/04/555632904.db2.gz WIALVCDQJPYQDS-DEOSSOPVSA-N 2 1 499.725 3.028 40 0 JGABMP CC[N@H+]1CCC[C@H]1CN(Cc1cc2ccc(C)c(C)c2[nH]c1=O)C(=S)NCCC[NH+]1CCOCC1 ZINC000020098005 555632907 /nfs/dbraw/zinc/63/29/07/555632907.db2.gz WIALVCDQJPYQDS-DEOSSOPVSA-N 2 1 499.725 3.028 40 0 JGABMP CC(C)[C@@H]([NH3+])C(=O)N1CCC([C@@H]2C[C@H](C(=O)Nc3cccc(C(F)(F)F)c3)C[N@H+]2C)CC1 ZINC000057774415 195359758 /nfs/dbraw/zinc/35/97/58/195359758.db2.gz GKUWVUVTUGDHML-FFZOFVMBSA-N 2 1 454.537 3.186 40 0 JGABMP Cn1c(C[N@H+]2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)cc(=O)c(O)c1C[NH+]1C[C@@]2(C)C[C@@H]1CC(C)(C)C2 ZINC000085877804 569716012 /nfs/dbraw/zinc/71/60/12/569716012.db2.gz BMWNCWWOEBAAQB-KVLUZIAQSA-N 2 1 492.664 3.273 40 0 JGABMP Cn1c(C[NH+]2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)cc(=O)c(O)c1C[N@@H+]1C[C@@]2(C)C[C@@H]1CC(C)(C)C2 ZINC000085877804 569716013 /nfs/dbraw/zinc/71/60/13/569716013.db2.gz BMWNCWWOEBAAQB-KVLUZIAQSA-N 2 1 492.664 3.273 40 0 JGABMP Cn1c(C[NH+]2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)cc(=O)c(O)c1C[N@H+]1C[C@@]2(C)C[C@@H]1CC(C)(C)C2 ZINC000085877804 569716014 /nfs/dbraw/zinc/71/60/14/569716014.db2.gz BMWNCWWOEBAAQB-KVLUZIAQSA-N 2 1 492.664 3.273 40 0 JGABMP Cc1nc2ccc(NC(=O)CN3CC[N@@H+](Cc4ccccc4)C[C@@H](Cc4cnccn4)C3)cc2[nH]1 ZINC000257262728 570127213 /nfs/dbraw/zinc/12/72/13/570127213.db2.gz LMPBPBMQILDHCO-JOCHJYFZSA-N 2 1 469.593 3.277 40 0 JGABMP CC(=O)N[C@]12C[N@H+](C)[C@H](c3ccccc3)[C@H]1CCN(C(=O)c1cccc(Cn3ccnc3C)c1)C2 ZINC000257266753 570128549 /nfs/dbraw/zinc/12/85/49/570128549.db2.gz MEIZNWUPGOVCPA-GTNKKZTPSA-N 2 1 471.605 3.264 40 0 JGABMP CC(=O)N[C@]12C[N@@H+](C)[C@H](c3ccccc3)[C@H]1CCN(C(=O)c1cccc(Cn3cc[nH+]c3C)c1)C2 ZINC000257266753 570128550 /nfs/dbraw/zinc/12/85/50/570128550.db2.gz MEIZNWUPGOVCPA-GTNKKZTPSA-N 2 1 471.605 3.264 40 0 JGABMP O=C(CCC[NH+]1CCCC1)N[C@@H]1C[C@@H](Oc2cccc(F)c2)[C@H](O)[C@H]1[N@H+]1CCc2ccccc2C1 ZINC000257290141 570135609 /nfs/dbraw/zinc/13/56/09/570135609.db2.gz QBSYPCLVBIIOOI-CZJMETBBSA-N 2 1 481.612 3.125 40 0 JGABMP CC(C)[C@H]([NH3+])C(=O)N1CCC([C@@H]2C[C@H](C(=O)Nc3cccc(C(F)(F)F)c3)C[N@H+]2C)CC1 ZINC000057774412 195359945 /nfs/dbraw/zinc/35/99/45/195359945.db2.gz GKUWVUVTUGDHML-VDGAXYAQSA-N 2 1 454.537 3.186 40 0 JGABMP O[C@H]1[C@H](C[NH+]2CCN(c3cccc(C(F)(F)F)c3)CC2)OC[C@@H]1[NH2+]C1CCC(F)(F)CC1 ZINC000514288594 560034688 /nfs/dbraw/zinc/03/46/88/560034688.db2.gz IXXDNXZMYPMENU-SLFFLAALSA-N 2 1 463.491 3.123 40 0 biogenic,in-vitro JGABMP CC(C)[C@H]([NH3+])C(=O)N1CCC([C@H]2C[C@H](C(=O)Nc3cccc(C(F)(F)F)c3)C[N@H+]2C)CC1 ZINC000057774418 195360057 /nfs/dbraw/zinc/36/00/57/195360057.db2.gz GKUWVUVTUGDHML-DBVUQKKJSA-N 2 1 454.537 3.186 40 0 JGABMP Cc1cc(CN2CCO[C@](COc3ccc(F)cc3)(CC(=O)N3CC[NH+](C)CC3)C2)c(C)s1 ZINC000257241696 570120676 /nfs/dbraw/zinc/12/06/76/570120676.db2.gz HZEILQFEXWUPOG-RUZDIDTESA-N 2 1 475.630 3.318 40 0 JGABMP COc1ccc([C@H]2C[N@@H+](Cc3ccccc3)[C@@H]3CCN(C(=O)COCC[NH+](C)C)C[C@@H]32)cc1 ZINC000257299560 570138187 /nfs/dbraw/zinc/13/81/87/570138187.db2.gz RQNZUIAHWUGVEY-TWJOJJKGSA-N 2 1 451.611 3.090 40 0 JGABMP O[C@]1(CN2CCN(c3ccccc3)CC2)CC[N@@H+](Cc2cccc(OCC[NH+]3CCCCC3)c2)C1 ZINC000257335358 570149202 /nfs/dbraw/zinc/14/92/02/570149202.db2.gz YJVBICHFJGBJHF-LJAQVGFWSA-N 2 1 478.681 3.310 40 0 JGABMP O[C@]1(C[NH+]2CCN(c3ccccc3)CC2)CCN(Cc2cccc(OCC[NH+]3CCCCC3)c2)C1 ZINC000257335358 570149203 /nfs/dbraw/zinc/14/92/03/570149203.db2.gz YJVBICHFJGBJHF-LJAQVGFWSA-N 2 1 478.681 3.310 40 0 JGABMP CC[N@@H+]1CCC[C@@H]1CN(Cc1cc2ccc(C)c(C)c2[nH]c1=O)C(=S)NCCC[NH+]1CCOCC1 ZINC000020098003 555632964 /nfs/dbraw/zinc/63/29/64/555632964.db2.gz WIALVCDQJPYQDS-XMMPIXPASA-N 2 1 499.725 3.028 40 0 JGABMP CC[N@H+]1CCC[C@@H]1CN(Cc1cc2ccc(C)c(C)c2[nH]c1=O)C(=S)NCCC[NH+]1CCOCC1 ZINC000020098003 555632966 /nfs/dbraw/zinc/63/29/66/555632966.db2.gz WIALVCDQJPYQDS-XMMPIXPASA-N 2 1 499.725 3.028 40 0 JGABMP CC(C)[C@H]([NH3+])C(=O)N1CCC([C@H]2C[C@@H](C(=O)Nc3cccc(C(F)(F)F)c3)C[N@H+]2C)CC1 ZINC000222013603 569883814 /nfs/dbraw/zinc/88/38/14/569883814.db2.gz GKUWVUVTUGDHML-AHRSYUTCSA-N 2 1 454.537 3.186 40 0 JGABMP COc1ccc(C[N@@H+](C)[C@H]2CN(Cc3cccc(OCC[NH+]4CCCCC4)c3)C[C@@H]2O)cc1 ZINC000257240638 570120388 /nfs/dbraw/zinc/12/03/88/570120388.db2.gz HULMJGOGWLYUMI-SVBPBHIXSA-N 2 1 453.627 3.237 40 0 JGABMP COc1ccc(CN(C)[C@H]2C[N@H+](Cc3cccc(OCC[NH+]4CCCCC4)c3)C[C@@H]2O)cc1 ZINC000257240638 570120389 /nfs/dbraw/zinc/12/03/89/570120389.db2.gz HULMJGOGWLYUMI-SVBPBHIXSA-N 2 1 453.627 3.237 40 0 JGABMP COc1ccc(CN(C)[C@H]2C[N@@H+](Cc3cccc(OCC[NH+]4CCCCC4)c3)C[C@@H]2O)cc1 ZINC000257240638 570120390 /nfs/dbraw/zinc/12/03/90/570120390.db2.gz HULMJGOGWLYUMI-SVBPBHIXSA-N 2 1 453.627 3.237 40 0 JGABMP CCCc1ccc(CN2CCO[C@](COc3ccc(F)cc3)(CC(=O)N3CC[NH+](C)CC3)C2)o1 ZINC000257261873 570126846 /nfs/dbraw/zinc/12/68/46/570126846.db2.gz LJDHLKXWUHFGBS-AREMUKBSSA-N 2 1 473.589 3.185 40 0 JGABMP CCCc1ccc(CN2CCO[C@@](COc3ccc(F)cc3)(CC(=O)N3CC[NH+](C)CC3)C2)o1 ZINC000257261874 570126924 /nfs/dbraw/zinc/12/69/24/570126924.db2.gz LJDHLKXWUHFGBS-SANMLTNESA-N 2 1 473.589 3.185 40 0 JGABMP O=S(=O)(NC[C@H]1C[C@@H]2CCN1C[C@@H]2C[N@H+]1CCc2ccccc2C1)c1ccc(Cl)cc1 ZINC000012602427 195047524 /nfs/dbraw/zinc/04/75/24/195047524.db2.gz LLAQWAVNTAWLJG-IEIRFRATSA-N 2 1 460.043 3.387 40 0 biogenic,in-vitro JGABMP COc1cc(-c2cc(OC)c(OC(C)=O)c3c2CC[N@@H+](C)C3)c2c(c1OC(C)=O)C[NH+](C)CC2 ZINC000024717719 556147143 /nfs/dbraw/zinc/14/71/43/556147143.db2.gz KOGWBBYWZHKKQK-UHFFFAOYSA-N 2 1 468.550 3.197 40 0 JGABMP O=C(NC[C@H]1C[C@@H]2CC[N@H+]1C[C@@H]2CN1CCN(c2ccccn2)CC1)c1ccc(C(F)(F)F)cc1 ZINC000020503891 565105994 /nfs/dbraw/zinc/10/59/94/565105994.db2.gz FDQMFYWZROBTHT-QNWVGRARSA-N 2 1 487.570 3.363 40 0 biogenic,in-vitro JGABMP CN1CCN(c2ccc(NC(=O)CN3CCC[C@@H]3c3ccnc(-c4ccccn4)n3)cc2)CC1 ZINC000257256137 570124932 /nfs/dbraw/zinc/12/49/32/570124932.db2.gz KKFUJIVSTMUNBK-XMMPIXPASA-N 2 1 457.582 3.066 40 0 JGABMP CSCCN1CCC[N@@H+](CCSC)CCN(CCSC)CCC[NH+](CCSC)CC1 ZINC000068604325 569691467 /nfs/dbraw/zinc/69/14/67/569691467.db2.gz RVZDSFGFDOWJJM-UHFFFAOYSA-N 2 1 496.922 3.440 40 0 JGABMP COc1ccc(CCN2C(=O)CCc3c(C)nc([C@H]4CCC[N@@H+](C5CC[NH2+]CC5)C4)nc32)cc1 ZINC000257257576 570125550 /nfs/dbraw/zinc/12/55/50/570125550.db2.gz KQFQXPVAAWTZGD-NRFANRHFSA-N 2 1 463.626 3.247 40 0 JGABMP COc1ccc(CCN2C(=O)CCc3c(C)nc([C@H]4CCC[N@H+](C5CC[NH2+]CC5)C4)nc32)cc1 ZINC000257257576 570125551 /nfs/dbraw/zinc/12/55/51/570125551.db2.gz KQFQXPVAAWTZGD-NRFANRHFSA-N 2 1 463.626 3.247 40 0 JGABMP O=C(C[C@@H]1CC[NH2+]C[C@@H]1Cc1cc(-c2ccccn2)on1)N1CC[NH+](Cc2ccccc2)CC1 ZINC000012482187 527125265 /nfs/dbraw/zinc/12/52/65/527125265.db2.gz CWQSHDFEGQXDRK-GOTSBHOMSA-N 2 1 459.594 3.239 40 0 biogenic,in-vitro JGABMP CCC1CC[NH+](CCC2CC[NH+]([C@H]3CC(=O)N(c4ccc(C(=O)OC)cc4)C3=O)CC2)CC1 ZINC000015080438 555872365 /nfs/dbraw/zinc/87/23/65/555872365.db2.gz TWOJQDXAFSMFDZ-QHCPKHFHSA-N 2 1 455.599 3.329 40 0 JGABMP CC(C)C[N@H+]1Cc2ccccc2OC/C=C\[C@H]2CN(CC[C@H]2CC(=O)NCC[NH+]2CCCC2)C(=O)C1 ZINC000253399433 570096396 /nfs/dbraw/zinc/09/63/96/570096396.db2.gz JGWUOGRHJXDMAE-DBFYEMIUSA-N 2 1 496.696 3.160 40 0 JGABMP CC[N@@H+](CC(=O)Nc1ccc2[nH]c(=O)[nH]c2c1)[C@@H]1CCOC2(CC[NH+](Cc3ccccc3)CC2)C1 ZINC000257223208 570114978 /nfs/dbraw/zinc/11/49/78/570114978.db2.gz DWJFFGYGPJIFEJ-JOCHJYFZSA-N 2 1 477.609 3.330 40 0 JGABMP COCCNc1nc(C2CC[NH+](CC(=O)N3CC(=O)Nc4ccccc43)CC2)cc2ccccc21 ZINC000257248021 570122602 /nfs/dbraw/zinc/12/26/02/570122602.db2.gz JBRWBGWRUGWSGN-UHFFFAOYSA-N 2 1 473.577 3.458 40 0 JGABMP CCC1CC[NH+](CCC2CC[NH+]([C@@H]3CC(=O)N(c4ccc(C(=O)OC)cc4)C3=O)CC2)CC1 ZINC000100226877 569755805 /nfs/dbraw/zinc/75/58/05/569755805.db2.gz TWOJQDXAFSMFDZ-HSZRJFAPSA-N 2 1 455.599 3.329 40 0 JGABMP CC[N@@H+](CC(=O)Nc1ccc2[nH]c(=O)[nH]c2c1)[C@H]1CCOC2(CC[NH+](Cc3ccccc3)CC2)C1 ZINC000257223209 570115015 /nfs/dbraw/zinc/11/50/15/570115015.db2.gz DWJFFGYGPJIFEJ-QFIPXVFZSA-N 2 1 477.609 3.330 40 0 JGABMP Cn1c(C[N@H+]2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)cc(=O)c(O)c1C[NH+]1C[C@]2(C)C[C@H]1CC(C)(C)C2 ZINC000085877810 569716106 /nfs/dbraw/zinc/71/61/06/569716106.db2.gz BMWNCWWOEBAAQB-FLNMNGSDSA-N 2 1 492.664 3.273 40 0 JGABMP Cn1c(C[NH+]2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)cc(=O)c(O)c1C[N@@H+]1C[C@]2(C)C[C@H]1CC(C)(C)C2 ZINC000085877810 569716108 /nfs/dbraw/zinc/71/61/08/569716108.db2.gz BMWNCWWOEBAAQB-FLNMNGSDSA-N 2 1 492.664 3.273 40 0 JGABMP Cn1c(C[NH+]2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)cc(=O)c(O)c1C[N@H+]1C[C@]2(C)C[C@H]1CC(C)(C)C2 ZINC000085877810 569716110 /nfs/dbraw/zinc/71/61/10/569716110.db2.gz BMWNCWWOEBAAQB-FLNMNGSDSA-N 2 1 492.664 3.273 40 0 JGABMP Cc1nc2ccc(NC(=O)CN3CC[N@@H+](Cc4ccccc4)C[C@H](Cc4cnccn4)C3)cc2[nH]1 ZINC000257262729 570127163 /nfs/dbraw/zinc/12/71/63/570127163.db2.gz LMPBPBMQILDHCO-QFIPXVFZSA-N 2 1 469.593 3.277 40 0 JGABMP Cc1cc(CN2CCO[C@@](COc3ccc(F)cc3)(CC(=O)N3CC[NH+](C)CC3)C2)c(C)s1 ZINC000257241697 570120614 /nfs/dbraw/zinc/12/06/14/570120614.db2.gz HZEILQFEXWUPOG-VWLOTQADSA-N 2 1 475.630 3.318 40 0 JGABMP COc1ccc(CCN2C(=O)CCc3c(C)nc([C@@H]4CCC[N@@H+](C5CC[NH2+]CC5)C4)nc32)cc1 ZINC000257257577 570125563 /nfs/dbraw/zinc/12/55/63/570125563.db2.gz KQFQXPVAAWTZGD-OAQYLSRUSA-N 2 1 463.626 3.247 40 0 JGABMP COc1ccc(CCN2C(=O)CCc3c(C)nc([C@@H]4CCC[N@H+](C5CC[NH2+]CC5)C4)nc32)cc1 ZINC000257257577 570125564 /nfs/dbraw/zinc/12/55/64/570125564.db2.gz KQFQXPVAAWTZGD-OAQYLSRUSA-N 2 1 463.626 3.247 40 0 JGABMP COc1cc(C[N@@H+]2C[C@H](O)[C@@H](N3CCC(F)(F)CC3)C2)ccc1OCC[NH+]1CCC(C)CC1 ZINC000257275088 570131223 /nfs/dbraw/zinc/13/12/23/570131223.db2.gz NNVVEGPQCQZKAC-VXKWHMMOSA-N 2 1 467.601 3.082 40 0 JGABMP COc1cc(C[N@H+]2C[C@H](O)[C@@H](N3CCC(F)(F)CC3)C2)ccc1OCC[NH+]1CCC(C)CC1 ZINC000257275088 570131225 /nfs/dbraw/zinc/13/12/25/570131225.db2.gz NNVVEGPQCQZKAC-VXKWHMMOSA-N 2 1 467.601 3.082 40 0 JGABMP CC(=O)N[C@]12C[N@@H+](C)[C@H](c3ccccc3)[C@H]1CCN(C(=O)c1ccccc1Cn1cc[nH+]c1C)C2 ZINC000257321436 570144750 /nfs/dbraw/zinc/14/47/50/570144750.db2.gz WBROVXVAFHBHIE-GTNKKZTPSA-N 2 1 471.605 3.264 40 0 JGABMP CC(=O)N[C@]12C[N@H+](C)[C@H](c3ccccc3)[C@H]1CCN(C(=O)c1ccccc1Cn1cc[nH+]c1C)C2 ZINC000257321436 570144752 /nfs/dbraw/zinc/14/47/52/570144752.db2.gz WBROVXVAFHBHIE-GTNKKZTPSA-N 2 1 471.605 3.264 40 0 JGABMP CC(C)[C@@H]([NH3+])C(=O)N1CCC([C@H]2C[C@H](C(=O)Nc3cccc(C(F)(F)F)c3)C[N@H+]2C)CC1 ZINC000057774422 195359695 /nfs/dbraw/zinc/35/96/95/195359695.db2.gz GKUWVUVTUGDHML-PWIZWCRZSA-N 2 1 454.537 3.186 40 0 JGABMP O=c1c(-c2ccccc2CN2CCOCC2)ccc2n1C[C@H]1C[C@@H]2C[N@@H+](Cc2ccc(CO)o2)C1 ZINC000020503643 527449004 /nfs/dbraw/zinc/44/90/04/527449004.db2.gz ALJLYBFUNQSWPF-RBBKRZOGSA-N 2 1 475.589 3.052 40 0 biogenic,in-vitro JGABMP CN1CCN(c2ccc(NC(=O)CN3CCC[C@H]3c3ccnc(-c4ccccn4)n3)cc2)CC1 ZINC000257256136 570124910 /nfs/dbraw/zinc/12/49/10/570124910.db2.gz KKFUJIVSTMUNBK-DEOSSOPVSA-N 2 1 457.582 3.066 40 0 JGABMP