smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC[NH+](CC)CCC[C@H](C)Nc1cc[nH+]c2cc(Cl)c(SCc3ccccc3)cc12 ZINC000001729669 520637072 /nfs/dbraw/zinc/63/70/72/520637072.db2.gz CPNZFAYIRSHTEY-IBGZPJMESA-N 2 1 442.072 7.103 40 0 IKABMP CC[NH+](CC)CCC[C@@H](C)[N@H+](Cc1ccccc1)C[C@H](O)c1ccc(Br)cc1 ZINC000004416433 555993582 /nfs/dbraw/zinc/99/35/82/555993582.db2.gz WICROHNCQHELIX-YKSBVNFPSA-N 2 1 447.461 5.495 40 0 IKABMP CCCC[NH+](CCCC)CCOC(=O)CCCCC(=O)OCC[N@H+](CCC)CCCC ZINC000005419355 556052367 /nfs/dbraw/zinc/05/23/67/556052367.db2.gz YGFXQQPEOVGOKY-UHFFFAOYSA-N 2 1 442.685 5.048 40 0 IKABMP CC[NH+](CC)Cc1ccc(NC(=O)C2CC[NH+](Cc3c(F)cccc3Cl)CC2)cc1 ZINC000039757261 556440040 /nfs/dbraw/zinc/44/00/40/556440040.db2.gz HJKLJDFXGCSPTR-UHFFFAOYSA-N 2 1 431.983 5.172 40 0 IKABMP CC[NH+](CC)[C@@H]1CCO[C@H](c2ccc(NC(=O)c3ccc(Cn4cc[nH+]c4C)cc3)cc2)C1 ZINC000019711838 569235044 /nfs/dbraw/zinc/23/50/44/569235044.db2.gz YAXSEKKLADYBMW-FTJBHMTQSA-N 2 1 446.595 5.054 40 0 IKABMP COc1ccc2[nH]cc(CC[NH2+][C@@H]3CC[N@@H+](Cc4ccccc4)C[C@H]3c3ccccc3)c2c1 ZINC000245227397 569269450 /nfs/dbraw/zinc/26/94/50/569269450.db2.gz LFBLAPKRGFZMMM-LMSSTIIKSA-N 2 1 439.603 5.367 40 0 IKABMP Cc1c2ccccc2oc1C(=O)N1CCO[C@@H](c2cc(Nc3cccc(C)n3)cc(C)[nH+]2)C1 ZINC000257242907 569276916 /nfs/dbraw/zinc/27/69/16/569276916.db2.gz IERHTSVFGPLVSF-HSZRJFAPSA-N 2 1 442.519 5.105 40 0 IKABMP C1CCC[C@H]2CCC[NH+]3CC[C@@H](CCCCCC[C@H]4CCC[N@@H+]5CC[C@@H](CC1)O[C@H]45)O[C@H]23 ZINC000027643832 569286160 /nfs/dbraw/zinc/28/61/60/569286160.db2.gz PQYOPBRFUUEHRC-BQXGFVACSA-N 2 1 446.720 6.335 40 0 in-vitro IKABMP C[NH2+]CCC[NH2+]Cc1cc(Br)ccc1OCc1ccc(Cl)cc1Cl ZINC000016189386 556588450 /nfs/dbraw/zinc/58/84/50/556588450.db2.gz ZEVWYNUAKBSKKQ-UHFFFAOYSA-N 2 1 432.189 5.034 40 0 IKABMP Cc1ccc(Nc2cc(C)nc([C@H]3CCCN(CC(=O)Nc4ccnn4C(C)C)C3)c2)cc1 ZINC000257312027 569278880 /nfs/dbraw/zinc/27/88/80/569278880.db2.gz UMDLYVUQQOMRCL-NRFANRHFSA-N 2 1 446.599 5.038 40 0 IKABMP COc1cccc2c(NCCC[NH+](CCC(C)C)CCC(C)C)c3c([nH+]c12)CCCC3 ZINC000001666878 555708616 /nfs/dbraw/zinc/70/86/16/555708616.db2.gz DMLNZZXLHAZBEJ-UHFFFAOYSA-N 2 1 425.661 6.318 40 0 IKABMP CC[NH+](CC)CCC[C@@H](CNc1cc[nH+]c2cc(Cl)ccc12)c1ccc(Cl)cc1 ZINC000008603055 556191001 /nfs/dbraw/zinc/19/10/01/556191001.db2.gz FTCNBUOQORTZBK-IBGZPJMESA-N 2 1 430.423 6.859 40 0 IKABMP COc1cc(C[NH2+]CCC[NH+](C)C)cc(Cl)c1OCc1ccc(Cl)cc1Cl ZINC000016163130 556586980 /nfs/dbraw/zinc/58/69/80/556586980.db2.gz KYWGILXBBWBZBE-UHFFFAOYSA-N 2 1 431.791 5.276 40 0 IKABMP COc1ccc2[nH]cc(CC[NH2+][C@H]3CC[N@@H+](Cc4ccccc4)C[C@@H]3c3ccccc3)c2c1 ZINC000013563991 557354001 /nfs/dbraw/zinc/35/40/01/557354001.db2.gz LFBLAPKRGFZMMM-PXJZQJOASA-N 2 1 439.603 5.367 40 0 IKABMP C1CCC[C@@H]2CCC[NH+]3CC[C@@H](CCCCCC[C@@H]4CCC[N@@H+]5CC[C@@H](CC1)O[C@@H]45)O[C@@H]23 ZINC000014885656 563015074 /nfs/dbraw/zinc/01/50/74/563015074.db2.gz PQYOPBRFUUEHRC-NIVXRMQLSA-N 2 1 446.720 6.335 40 0 IKABMP COc1ccc2[nH]cc(CC[NH2+][C@H]3CC[N@@H+](Cc4ccccc4)C[C@H]3c3ccccc3)c2c1 ZINC000245227398 569269432 /nfs/dbraw/zinc/26/94/32/569269432.db2.gz LFBLAPKRGFZMMM-YTMVLYRLSA-N 2 1 439.603 5.367 40 0 IKABMP Cc1cc(Oc2ccc(NC(=O)[C@@H](C)n3cc[nH+]c3C(C)C)cc2)cc(C2CC[NH2+]CC2)n1 ZINC000019570440 556810389 /nfs/dbraw/zinc/81/03/89/556810389.db2.gz KEUDWUGEDZTIGL-LJQANCHMSA-N 2 1 447.583 5.169 40 0 IKABMP COc1ccc([C@H]2C[N@H+](Cc3ccccc3)[C@@H]3CC[NH+](Cc4cccs4)C[C@@H]32)cc1OC ZINC000585169107 568873257 /nfs/dbraw/zinc/87/32/57/568873257.db2.gz CGDJXXJHEBOUJK-UBFVSLLYSA-N 2 1 448.632 5.255 40 0 IKABMP COc1ccc([C@H]2C[N@@H+](Cc3ccccc3)[C@@H]3CC[NH+](Cc4cccs4)C[C@@H]32)cc1OC ZINC000585169107 568873259 /nfs/dbraw/zinc/87/32/59/568873259.db2.gz CGDJXXJHEBOUJK-UBFVSLLYSA-N 2 1 448.632 5.255 40 0 IKABMP COc1ccc([C@H]2C[NH+](Cc3ccccc3)[C@@H]3CC[N@H+](Cc4cccs4)C[C@@H]32)cc1OC ZINC000585169107 568873260 /nfs/dbraw/zinc/87/32/60/568873260.db2.gz CGDJXXJHEBOUJK-UBFVSLLYSA-N 2 1 448.632 5.255 40 0 IKABMP COc1ccc([C@H]2C[NH+](Cc3ccccc3)[C@@H]3CC[N@@H+](Cc4cccs4)C[C@@H]32)cc1OC ZINC000585169107 568873261 /nfs/dbraw/zinc/87/32/61/568873261.db2.gz CGDJXXJHEBOUJK-UBFVSLLYSA-N 2 1 448.632 5.255 40 0 IKABMP Cc1nccn1[C@@H]1CCC[C@@H]([N@@H+](C)Cc2cc(Cl)ccc2OCc2ccccc2)[C@H]1O ZINC000257232037 569276418 /nfs/dbraw/zinc/27/64/18/569276418.db2.gz GJEAUQGQHBVRGW-VDKIKQQVSA-N 2 1 439.987 5.010 40 0 IKABMP Cc1[nH+]ccn1[C@@H]1CCC[C@@H]([N@H+](C)Cc2cc(Cl)ccc2OCc2ccccc2)[C@H]1O ZINC000257232037 569276419 /nfs/dbraw/zinc/27/64/19/569276419.db2.gz GJEAUQGQHBVRGW-VDKIKQQVSA-N 2 1 439.987 5.010 40 0 IKABMP CCOc1cc(C[NH2+]CCC[NH2+]C)cc(Cl)c1OCc1ccc(Cl)cc1Cl ZINC000016688570 520711278 /nfs/dbraw/zinc/71/12/78/520711278.db2.gz NYWVYVQUNBWGSG-UHFFFAOYSA-N 2 1 431.791 5.324 40 0 IKABMP CC[NH+](CC)CCC[C@H](C)[N@H+](Cc1ccccc1)C[C@H](O)c1ccc(Br)cc1 ZINC000001700112 555709843 /nfs/dbraw/zinc/70/98/43/555709843.db2.gz WICROHNCQHELIX-RDPSFJRHSA-N 2 1 447.461 5.495 40 0 IKABMP CC1=C(CC[C@H](C)[N@@H+](C)Cc2ccc(OCCC[NH+]3CCCC3)cc2)C(C)(C)CCC1 ZINC000001758948 555712695 /nfs/dbraw/zinc/71/26/95/555712695.db2.gz RBXOPQWTFVHNTK-DEOSSOPVSA-N 2 1 426.689 6.678 40 0 IKABMP CC[N@@H+](Cc1ccccc1-c1ccccc1OC)[C@H]1CCOC2(CC[NH+](C(C)C)CC2)C1 ZINC000257264360 569277455 /nfs/dbraw/zinc/27/74/55/569277455.db2.gz LUAZTSXFUMKERS-DEOSSOPVSA-N 2 1 436.640 5.606 40 0 IKABMP O[C@@H]1[C@H]([NH2+]Cc2ccccc2)CCCC[C@H]1[N@H+](Cc1ccccc1)Cc1ccc(Cl)cc1 ZINC000257300133 569278579 /nfs/dbraw/zinc/27/85/79/569278579.db2.gz RTALXBPVOXTGKA-JCYYIGJDSA-N 2 1 449.038 5.804 40 0 IKABMP O[C@@H]1[C@H]([NH2+]Cc2ccccc2)CCCC[C@H]1[N@@H+](Cc1ccccc1)Cc1ccc(Cl)cc1 ZINC000257300133 569278580 /nfs/dbraw/zinc/27/85/80/569278580.db2.gz RTALXBPVOXTGKA-JCYYIGJDSA-N 2 1 449.038 5.804 40 0 IKABMP CC[NH+](CC)CCOc1ccc(C[N@@H+](C)C[C@H](C)CCC2=C(C)CCCC2(C)C)cc1 ZINC000004683513 556006306 /nfs/dbraw/zinc/00/63/06/556006306.db2.gz MLQZBAKACJBTPP-HSZRJFAPSA-N 2 1 428.705 6.782 40 0 IKABMP CC[NH+](CC)CCCOc1ccc(C[N@@H+](C)[C@H](C)CCC2=C(C)CCCC2(C)C)cc1 ZINC000004683511 556006327 /nfs/dbraw/zinc/00/63/27/556006327.db2.gz MTOLFROMMXNVAJ-XMMPIXPASA-N 2 1 428.705 6.924 40 0 IKABMP CC[NH+](CC)CCC[C@@H](C)Nc1cc[nH+]c2cc(Cl)c(SCc3ccccc3)cc12 ZINC000008614498 556192280 /nfs/dbraw/zinc/19/22/80/556192280.db2.gz CPNZFAYIRSHTEY-LJQANCHMSA-N 2 1 442.072 7.103 40 0 IKABMP CC[NH+](CC)CCCOc1ccc(C[N@@H+](C)[C@@H](C)CCC2=C(C)CCCC2(C)C)cc1 ZINC000008614550 556192285 /nfs/dbraw/zinc/19/22/85/556192285.db2.gz MTOLFROMMXNVAJ-DEOSSOPVSA-N 2 1 428.705 6.924 40 0 IKABMP CC[C@H]1c2c(cc(OC)c(O)c2Oc2cc3c(cc2OC)CC[N@@H+](C)[C@H]3CC)CC[NH+]1C ZINC000013407299 556504893 /nfs/dbraw/zinc/50/48/93/556504893.db2.gz BOXBKGGQZPGMRE-PMACEKPBSA-N 2 1 440.584 5.080 40 0 IKABMP CC[C@H]1c2c(cc(OC)c(O)c2Oc2cc3c(cc2OC)CC[N@H+](C)[C@H]3CC)CC[NH+]1C ZINC000013407299 556504897 /nfs/dbraw/zinc/50/48/97/556504897.db2.gz BOXBKGGQZPGMRE-PMACEKPBSA-N 2 1 440.584 5.080 40 0 IKABMP CC[C@H]1c2cc(Oc3c(O)c(OC)cc4c3[C@H](CC)[N@H+](C)CC4)c(OC)cc2CC[NH+]1C ZINC000013407299 556504902 /nfs/dbraw/zinc/50/49/02/556504902.db2.gz BOXBKGGQZPGMRE-PMACEKPBSA-N 2 1 440.584 5.080 40 0 IKABMP CC[C@H]1c2cc(Oc3c(O)c(OC)cc4c3[C@H](CC)[N@@H+](C)CC4)c(OC)cc2CC[NH+]1C ZINC000013407299 556504906 /nfs/dbraw/zinc/50/49/06/556504906.db2.gz BOXBKGGQZPGMRE-PMACEKPBSA-N 2 1 440.584 5.080 40 0 IKABMP CC[C@@H]1c2c(cc(OC)c(O)c2Oc2cc3c(cc2OC)CC[N@@H+](C)[C@@H]3CC)CCN1C ZINC000036490799 556598153 /nfs/dbraw/zinc/59/81/53/556598153.db2.gz BOXBKGGQZPGMRE-WOJBJXKFSA-N 2 1 440.584 5.080 40 0 IKABMP CC[C@@H]1c2c(cc(OC)c(O)c2Oc2cc3c(cc2OC)CC[N@@H+](C)[C@@H]3CC)CC[NH+]1C ZINC000036490799 556598157 /nfs/dbraw/zinc/59/81/57/556598157.db2.gz BOXBKGGQZPGMRE-WOJBJXKFSA-N 2 1 440.584 5.080 40 0 IKABMP CC[C@@H]1c2c(cc(OC)c(O)c2Oc2cc3c(cc2OC)CC[N@H+](C)[C@@H]3CC)CC[NH+]1C ZINC000036490799 556598159 /nfs/dbraw/zinc/59/81/59/556598159.db2.gz BOXBKGGQZPGMRE-WOJBJXKFSA-N 2 1 440.584 5.080 40 0 IKABMP CC[C@@H]1c2cc(Oc3c(O)c(OC)cc4c3[C@@H](CC)[N@@H+](C)CC4)c(OC)cc2CC[NH+]1C ZINC000036490799 556598166 /nfs/dbraw/zinc/59/81/66/556598166.db2.gz BOXBKGGQZPGMRE-WOJBJXKFSA-N 2 1 440.584 5.080 40 0 IKABMP Cc1c2ccccc2oc1C(=O)N1CCO[C@H](c2cc(Nc3cccc(C)n3)cc(C)[nH+]2)C1 ZINC000257242908 569276874 /nfs/dbraw/zinc/27/68/74/569276874.db2.gz IERHTSVFGPLVSF-QHCPKHFHSA-N 2 1 442.519 5.105 40 0 IKABMP Cc1ccc(Nc2cc(C)nc([C@@H]3CCCN(CC(=O)Nc4ccnn4C(C)C)C3)c2)cc1 ZINC000257312028 569278814 /nfs/dbraw/zinc/27/88/14/569278814.db2.gz UMDLYVUQQOMRCL-OAQYLSRUSA-N 2 1 446.599 5.038 40 0 IKABMP CC(=O)Nc1ccc(C[N@@H+]2CCC[C@H](c3cc(Nc4nc(C)cs4)cc(C)[nH+]3)C2)cc1 ZINC000257320296 569279099 /nfs/dbraw/zinc/27/90/99/569279099.db2.gz VWCNGAHCFKDSLR-FQEVSTJZSA-N 2 1 435.597 5.237 40 0 IKABMP CC(=O)Nc1ccc(C[N@H+]2CCC[C@H](c3cc(Nc4nc(C)cs4)cc(C)[nH+]3)C2)cc1 ZINC000257320296 569279100 /nfs/dbraw/zinc/27/91/00/569279100.db2.gz VWCNGAHCFKDSLR-FQEVSTJZSA-N 2 1 435.597 5.237 40 0 IKABMP CC[NH+](CC)CCC[C@H](CNc1cc[nH+]c2cc(Cl)ccc12)c1ccc(Cl)cc1 ZINC000001706247 555710292 /nfs/dbraw/zinc/71/02/92/555710292.db2.gz FTCNBUOQORTZBK-LJQANCHMSA-N 2 1 430.423 6.859 40 0 IKABMP CC[NH+](CC)CCOc1ccc(C[N@@H+](C)C[C@@H](C)CCC2=C(C)CCCC2(C)C)cc1 ZINC000008612747 556191873 /nfs/dbraw/zinc/19/18/73/556191873.db2.gz MLQZBAKACJBTPP-QHCPKHFHSA-N 2 1 428.705 6.782 40 0 IKABMP CC[C@@H]1c2c(cc(OC)c(O)c2Oc2cc3c(cc2OC)CC[N@@H+](C)[C@H]3CC)CCN1C ZINC000036490801 556598136 /nfs/dbraw/zinc/59/81/36/556598136.db2.gz BOXBKGGQZPGMRE-VQTJNVASSA-N 2 1 440.584 5.080 40 0 IKABMP CC[C@@H]1c2c(cc(OC)c(O)c2Oc2cc3c(cc2OC)CC[N@@H+](C)[C@H]3CC)CC[NH+]1C ZINC000036490801 556598138 /nfs/dbraw/zinc/59/81/38/556598138.db2.gz BOXBKGGQZPGMRE-VQTJNVASSA-N 2 1 440.584 5.080 40 0 IKABMP CC[C@@H]1c2c(cc(OC)c(O)c2Oc2cc3c(cc2OC)CC[N@H+](C)[C@H]3CC)CC[NH+]1C ZINC000036490801 556598139 /nfs/dbraw/zinc/59/81/39/556598139.db2.gz BOXBKGGQZPGMRE-VQTJNVASSA-N 2 1 440.584 5.080 40 0 IKABMP CC[C@@H]1c2c(cc(OC)c(O)c2Oc2cc3c(cc2OC)CC[NH+](C)[C@H]3CC)CC[N@@H+]1C ZINC000036490801 556598145 /nfs/dbraw/zinc/59/81/45/556598145.db2.gz BOXBKGGQZPGMRE-VQTJNVASSA-N 2 1 440.584 5.080 40 0 IKABMP COc1ccc2[nH]cc(CC[NH2+][C@@H]3CC[N@@H+](Cc4ccccc4)C[C@@H]3c3ccccc3)c2c1 ZINC000013563990 557354017 /nfs/dbraw/zinc/35/40/17/557354017.db2.gz LFBLAPKRGFZMMM-XRKRLSELSA-N 2 1 439.603 5.367 40 0 IKABMP Clc1ccc2c(c1)nccc2NCC[NH2+]CCNc1cc[nH+]c2cc(Cl)ccc12 ZINC000029398920 563079241 /nfs/dbraw/zinc/07/92/41/563079241.db2.gz HRUWSRXSOBVXEI-UHFFFAOYSA-N 2 1 426.351 5.203 40 0 IKABMP CC[N@@H+](Cc1ccccc1-c1ccccc1OC)[C@@H]1CCOC2(CC[NH+](C(C)C)CC2)C1 ZINC000257264361 569277382 /nfs/dbraw/zinc/27/73/82/569277382.db2.gz LUAZTSXFUMKERS-XMMPIXPASA-N 2 1 436.640 5.606 40 0 IKABMP CCCCC[NH+](CCCCC)CCCNc1c2cccc(OC)c2[nH+]c2c1CCCC2 ZINC000004404064 555993368 /nfs/dbraw/zinc/99/33/68/555993368.db2.gz BFUOOBHZNJXDCX-UHFFFAOYSA-N 2 1 425.661 6.607 40 0 IKABMP CCOc1cc(C[NH2+]CCC[NH+](C)C)cc(Cl)c1OCc1ccc(Cl)cc1Cl ZINC000016688569 556626721 /nfs/dbraw/zinc/62/67/21/556626721.db2.gz LDODLDUNHHLLKG-UHFFFAOYSA-N 2 1 445.818 5.666 40 0 IKABMP CC1=C(CC[C@@H](C)[N@@H+](C)Cc2ccc(OCCC[NH+]3CCCC3)cc2)C(C)(C)CCC1 ZINC000017148014 556670131 /nfs/dbraw/zinc/67/01/31/556670131.db2.gz RBXOPQWTFVHNTK-XMMPIXPASA-N 2 1 426.689 6.678 40 0 IKABMP Cc1cc(Oc2ccc(NC(=O)[C@H](C)n3cc[nH+]c3C(C)C)cc2)cc(C2CC[NH2+]CC2)n1 ZINC000019570437 556810413 /nfs/dbraw/zinc/81/04/13/556810413.db2.gz KEUDWUGEDZTIGL-IBGZPJMESA-N 2 1 447.583 5.169 40 0 IKABMP CC[C@@H]1c2cc(Oc3c(O)c(OC)cc4c3[C@H](CC)[NH+](C)CC4)c(OC)cc2CC[N@H+]1C ZINC000024717635 557160734 /nfs/dbraw/zinc/16/07/34/557160734.db2.gz BOXBKGGQZPGMRE-UXHICEINSA-N 2 1 440.584 5.080 40 0 IKABMP CC[C@@H]1c2cc(Oc3c(O)c(OC)cc4c3[C@H](CC)[NH+](C)CC4)c(OC)cc2CC[N@@H+]1C ZINC000024717635 557160737 /nfs/dbraw/zinc/16/07/37/557160737.db2.gz BOXBKGGQZPGMRE-UXHICEINSA-N 2 1 440.584 5.080 40 0 IKABMP CC[C@@H]1c2cc(Oc3c(O)c(OC)cc4c3[C@H](CC)[N@H+](C)CC4)c(OC)cc2CC[NH+]1C ZINC000024717635 557160740 /nfs/dbraw/zinc/16/07/40/557160740.db2.gz BOXBKGGQZPGMRE-UXHICEINSA-N 2 1 440.584 5.080 40 0 IKABMP CC[C@@H]1c2cc(Oc3c(O)c(OC)cc4c3[C@H](CC)[N@@H+](C)CC4)c(OC)cc2CC[NH+]1C ZINC000024717635 557160744 /nfs/dbraw/zinc/16/07/44/557160744.db2.gz BOXBKGGQZPGMRE-UXHICEINSA-N 2 1 440.584 5.080 40 0 IKABMP CC(=O)Nc1ccc(C[N@@H+]2CCC[C@@H](c3cc(Nc4nc(C)cs4)cc(C)[nH+]3)C2)cc1 ZINC000257320297 569279118 /nfs/dbraw/zinc/27/91/18/569279118.db2.gz VWCNGAHCFKDSLR-HXUWFJFHSA-N 2 1 435.597 5.237 40 0 IKABMP CC(=O)Nc1ccc(C[N@H+]2CCC[C@@H](c3cc(Nc4nc(C)cs4)cc(C)[nH+]3)C2)cc1 ZINC000257320297 569279119 /nfs/dbraw/zinc/27/91/19/569279119.db2.gz VWCNGAHCFKDSLR-HXUWFJFHSA-N 2 1 435.597 5.237 40 0 IKABMP