smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCCCC[NH+](CCCCC)CCCCCCCCCC[NH+]1CCCCC1 ZINC000004428724 209487168 /nfs/dbraw/zinc/48/71/68/209487168.db2.gz FVAWPVUPDZSLDD-UHFFFAOYSA-N 2 0 380.705 7.276 40 0 GKABRP CC[NH+](CC)Cc1c(C[NH+](CC)CC)c(-c2ccccc2)oc1-c1ccccc1 ZINC000001595095 209333175 /nfs/dbraw/zinc/33/31/75/209333175.db2.gz HDUNWYNXLLIXCF-UHFFFAOYSA-N 2 0 390.571 6.297 40 0 GKABRP CC[NH+](CC)CCC[C@@H](C)Nc1cc[nH+]c2ccc(Oc3ccccc3)cc12 ZINC000002042660 209343059 /nfs/dbraw/zinc/34/30/59/209343059.db2.gz YZERXGOIZQSVOM-LJQANCHMSA-N 2 0 377.532 5.950 40 0 GKABRP CC[NH+](CC)CCC[C@@H](C)[NH2+][C@@H](Cc1ccccc1)c1cccc2ccccc21 ZINC000001667084 209335807 /nfs/dbraw/zinc/33/58/07/209335807.db2.gz ALBSPCVBRBIQQV-AMGIVPHBSA-N 2 0 388.599 6.224 40 0 GKABRP C[NH+](C)CCCNc1cc(/C=C\c2cccc3ccccc23)[nH+]c2ccccc12 ZINC000005640045 204144837 /nfs/dbraw/zinc/14/48/37/204144837.db2.gz KNZPIACDSLJOOD-NXVVXOECSA-N 2 0 381.523 5.922 40 0 GKABRP CC[NH+](CC)CC[C@H](CNc1c(C)c[nH+]c2cc(Cl)ccc21)c1ccccc1 ZINC000008580821 204280473 /nfs/dbraw/zinc/28/04/73/204280473.db2.gz GODDWVGFUYMAFN-HXUWFJFHSA-N 2 0 395.978 6.124 40 0 GKABRP Clc1ccc(C[NH2+]CCC[NH2+]Cc2ccc(Cl)c(Cl)c2)cc1Cl ZINC000079942564 211158244 /nfs/dbraw/zinc/15/82/44/211158244.db2.gz XEHSYSDCVMIGHW-UHFFFAOYSA-N 2 0 392.157 5.570 40 0 GKABRP CCCCN(CC[NH+](CCCC)CCCC)CC[NH+](CCCC)CCCC ZINC000020247369 221480590 /nfs/dbraw/zinc/48/05/90/221480590.db2.gz FWHQWIFOSOHHMU-UHFFFAOYSA-N 2 0 383.709 5.893 40 0 GKABRP CC[NH+](CC)CCC[C@@H](C)Nc1cc(-c2ccccc2)[nH+]c2ccc(OC)cc12 ZINC000003594589 570348551 /nfs/dbraw/zinc/34/85/51/570348551.db2.gz JQPKHUXJENEBIZ-LJQANCHMSA-N 2 0 391.559 5.833 40 0 GKABRP Clc1ccc(C[NH2+]CCCCCCCC[NH2+]Cc2ccc(Cl)cc2)cc1 ZINC000004722959 570397878 /nfs/dbraw/zinc/39/78/78/570397878.db2.gz ZZTOYGJFFSWLIZ-UHFFFAOYSA-N 2 0 393.402 6.213 40 0 GKABRP CC1=C(CC[C@H](C)[NH2+]Cc2ccc(OCCC[NH+](C)C)cc2)C(C)(C)CCC1 ZINC000006763743 570492372 /nfs/dbraw/zinc/49/23/72/570492372.db2.gz JFOZEMUXGHHLGS-NRFANRHFSA-N 2 0 386.624 5.802 40 0 GKABRP c1ccc2c(c1)ccc[n+]2CCCCCCCCCC[n+]1cccc2ccccc21 ZINC000001665662 206387969 /nfs/dbraw/zinc/38/79/69/206387969.db2.gz YZDRSBRUONQQBH-UHFFFAOYSA-N 2 0 398.594 6.389 40 0 GKABRP CC[NH+](CC)CCC[C@@H](C)Nc1cc(-c2ccccc2)[nH+]c2cc(OC)ccc12 ZINC000003594576 570348483 /nfs/dbraw/zinc/34/84/83/570348483.db2.gz BZGJTNMHBWLFNW-LJQANCHMSA-N 2 0 391.559 5.833 40 0 GKABRP Clc1ccc(C[NH2+][C@H]2CC[N@H+](Cc3ccccc3)C[C@H]2c2ccccc2)cc1 ZINC000034086996 570557505 /nfs/dbraw/zinc/55/75/05/570557505.db2.gz LAOLCJGKLQTEKP-DQEYMECFSA-N 2 0 390.958 5.488 40 0 GKABRP c1ccc(C[N@@H+]2CC[C@@H]([NH2+][C@@H]3CCCc4ccccc43)[C@H](c3ccccc3)C2)cc1 ZINC000034086991 570647329 /nfs/dbraw/zinc/64/73/29/570647329.db2.gz SUPUOCXWGNFONI-UPRLRBBYSA-N 2 0 396.578 5.712 40 0 GKABRP C[NH+](C)CCCNc1cc(/C=C/c2cccc3ccccc23)[nH+]c2ccccc12 ZINC000017109705 570941675 /nfs/dbraw/zinc/94/16/75/570941675.db2.gz KNZPIACDSLJOOD-FOCLMDBBSA-N 2 0 381.523 5.922 40 0 GKABRP CCCC[NH+](CCCC)CCCNc1c2cc(OC)ccc2[nH+]c2c1CCCC2 ZINC000001683246 212254531 /nfs/dbraw/zinc/25/45/31/212254531.db2.gz OUCKKMXZCBPJFH-UHFFFAOYSA-N 2 0 397.607 5.826 40 0 GKABRP Cc1cc([N+](=O)Nc2ccccc2)c(C(C)C)cc1[N+](=O)Nc1ccccc1 ZINC000367920839 209183291 /nfs/dbraw/zinc/18/32/91/209183291.db2.gz ZGRRUGSERXSOMU-UHFFFAOYSA-N 2 0 376.460 5.993 40 0 GKABRP C[N@H+](CC1CCCCCCC1)C1CCC2(CC1)C[NH+](C)Cc1ccccc1O2 ZINC000257253403 206167393 /nfs/dbraw/zinc/16/73/93/206167393.db2.gz JYUQCBMQZRAYIV-UHFFFAOYSA-N 2 0 384.608 5.485 40 0 GKABRP CC[NH+](CC)CCC[C@H](C)Nc1c(C)c[nH+]c2cccc(Br)c21 ZINC000001729625 206390753 /nfs/dbraw/zinc/39/07/53/206390753.db2.gz NMHISKBNOWSDED-HNNXBMFYSA-N 2 0 378.358 5.228 40 0 GKABRP CC[NH+](CC)CCC[C@H](C)[NH2+][C@H](Cc1ccccc1)c1cccc2ccccc21 ZINC000001667087 570266930 /nfs/dbraw/zinc/26/69/30/570266930.db2.gz ALBSPCVBRBIQQV-WXVAWEFUSA-N 2 0 388.599 6.224 40 0 GKABRP CC[NH+](CC)Cc1ccc(NC(=O)c2ccc(C[N@@H+]3CCC[C@H](C)C3)cc2)cc1 ZINC000216347394 570299233 /nfs/dbraw/zinc/29/92/33/570299233.db2.gz ROFPHRSGGILNNN-FQEVSTJZSA-N 2 0 393.575 5.013 40 0 GKABRP Clc1ccc(C[NH2+][C@@H]2CC[N@H+](Cc3ccccc3)C[C@@H]2c2ccccc2)cc1 ZINC000013564356 570656891 /nfs/dbraw/zinc/65/68/91/570656891.db2.gz LAOLCJGKLQTEKP-JWQCQUIFSA-N 2 0 390.958 5.488 40 0 GKABRP CCCC[NH+](CCCC)CCCCNc1c(C)c[nH+]c2cc(Cl)ccc21 ZINC000001712669 206390388 /nfs/dbraw/zinc/39/03/88/206390388.db2.gz HRLSQSLEBMEDOI-UHFFFAOYSA-N 2 0 375.988 6.291 40 0 GKABRP CC[NH+](CC)CCC[C@@H](C)Nc1c(C)c[nH+]c2cccc(Br)c21 ZINC000008581090 221044490 /nfs/dbraw/zinc/04/44/90/221044490.db2.gz NMHISKBNOWSDED-OAHLLOKOSA-N 2 0 378.358 5.228 40 0 GKABRP Clc1ccccc1C[NH2+]C[C@H]1CC[C@@H](C[NH2+]Cc2ccccc2Cl)CC1 ZINC000101200775 570255306 /nfs/dbraw/zinc/25/53/06/570255306.db2.gz RZRPZWGIOOZIBE-IYARVYRRSA-N 2 0 391.386 5.679 40 0 in-vitro GKABRP [NH3+]Cc1ccc(-c2ccc(-c3ccc(-c4ccc(C[NH3+])s4)s3)s2)s1 ZINC000001652906 570266820 /nfs/dbraw/zinc/26/68/20/570266820.db2.gz LHUKMMGFRNAJEZ-UHFFFAOYSA-N 2 0 388.608 5.851 40 0 GKABRP CC[NH+](CC)CCC[NH2+]Cc1cc(-c2ccccc2)nc2cc(Cl)ccc12 ZINC000001729527 570267681 /nfs/dbraw/zinc/26/76/81/570267681.db2.gz MYUSWQREYAXQNJ-UHFFFAOYSA-N 2 0 381.951 5.377 40 0 GKABRP CCCCCCNC(=[NH2+])CCCCCCCCCCC(=[NH2+])NCCCCCC ZINC000004748447 570401997 /nfs/dbraw/zinc/40/19/97/570401997.db2.gz ZRSUAIWNYJTXMO-UHFFFAOYSA-N 2 0 394.692 7.182 40 0 GKABRP C(C[NH+](C1CCCCC1)C1CCCCC1)N(C1CCCCC1)C1CCCCC1 ZINC000095793255 571094835 /nfs/dbraw/zinc/09/48/35/571094835.db2.gz LJVHUNUMQUEARE-UHFFFAOYSA-N 2 0 388.684 6.921 40 0 GKABRP C[NH+](C)Cc1cc(C(C)(C)C)ccc1-c1ccc(C(C)(C)C)cc1C[NH+](C)C ZINC000001716741 212253415 /nfs/dbraw/zinc/25/34/15/212253415.db2.gz YINMDCORDMOYEF-UHFFFAOYSA-N 2 0 380.620 6.072 40 0 in-vitro GKABRP CC1=C(CC[C@@H](C)[NH2+]Cc2ccc(OCCC[NH+](C)C)cc2)C(C)(C)CCC1 ZINC000001758945 203918658 /nfs/dbraw/zinc/91/86/58/203918658.db2.gz JFOZEMUXGHHLGS-OAQYLSRUSA-N 2 0 386.624 5.802 40 0 GKABRP c1ccc(C[N@@H+]2CC[C@H]([NH2+][C@H]3CCCc4ccccc43)[C@@H](c3ccccc3)C2)cc1 ZINC000013563452 570656648 /nfs/dbraw/zinc/65/66/48/570656648.db2.gz SUPUOCXWGNFONI-PKTNWEFCSA-N 2 0 396.578 5.712 40 0 GKABRP c1ccc(C[N@@H+]2CC[C@H]([NH2+][C@H]3CCCc4ccccc43)[C@H](c3ccccc3)C2)cc1 ZINC000245227679 231040160 /nfs/dbraw/zinc/04/01/60/231040160.db2.gz SUPUOCXWGNFONI-KCHLEUMXSA-N 2 0 396.578 5.712 40 0 GKABRP CC[NH+](CC)CCC[C@@H](C)[NH2+][C@H](Cc1ccccc1)c1cccc2ccccc21 ZINC000001667086 212251774 /nfs/dbraw/zinc/25/17/74/212251774.db2.gz ALBSPCVBRBIQQV-AJTFRIOCSA-N 2 0 388.599 6.224 40 0 GKABRP CC[NH+](CC)CCC[C@H](C)[NH2+][C@@H](Cc1ccccc1)c1cccc2ccccc21 ZINC000001667085 206388057 /nfs/dbraw/zinc/38/80/57/206388057.db2.gz ALBSPCVBRBIQQV-CUNXSJBXSA-N 2 0 388.599 6.224 40 0 GKABRP CC[NH+](CC)CCC[C@H](C)Nc1cc[nH+]c2cc(Oc3ccccc3)ccc12 ZINC000001729659 570267529 /nfs/dbraw/zinc/26/75/29/570267529.db2.gz ITYQJLOPXWLWNV-IBGZPJMESA-N 2 0 377.532 5.950 40 0 GKABRP CC[NH+](CC)CCC[C@H](C)Nc1cc(-c2ccccc2)[nH+]c2cc(OC)ccc12 ZINC000001729670 570267590 /nfs/dbraw/zinc/26/75/90/570267590.db2.gz BZGJTNMHBWLFNW-IBGZPJMESA-N 2 0 391.559 5.833 40 0 GKABRP CC[NH+](CC)Cc1ccc(NC(=O)c2ccc(C[N@@H+]3CCC[C@@H](C)C3)cc2)cc1 ZINC000216347357 570299207 /nfs/dbraw/zinc/29/92/07/570299207.db2.gz ROFPHRSGGILNNN-HXUWFJFHSA-N 2 0 393.575 5.013 40 0 GKABRP C[N@@H+]1CCC[C@H]2[C@@H](c3ccccc3)[C@@H](C3=[NH+]CCCC3)[C@@H](c3ccccc3)C[C@@H]21 ZINC000033838155 570529734 /nfs/dbraw/zinc/52/97/34/570529734.db2.gz MVIXAPHJOKOOEU-WKVBZGHZSA-N 2 0 386.583 5.909 40 0 GKABRP Clc1ccc(C[NH2+][C@@H]2CC[N@H+](Cc3ccccc3)C[C@H]2c2ccccc2)cc1 ZINC000034086997 570557665 /nfs/dbraw/zinc/55/76/65/570557665.db2.gz LAOLCJGKLQTEKP-LOSJGSFVSA-N 2 0 390.958 5.488 40 0 GKABRP CC(C)CC[NH+](CCCNc1c2ccccc2[nH+]c2c1CCCC2)CCC(C)C ZINC000001666888 209335968 /nfs/dbraw/zinc/33/59/68/209335968.db2.gz BMXXICQIKUELKG-UHFFFAOYSA-N 2 0 395.635 6.310 40 0 GKABRP CC[NH+](CC)CC[C@@H](CNc1c(C)c[nH+]c2cc(Cl)ccc21)c1ccccc1 ZINC000001712670 212254028 /nfs/dbraw/zinc/25/40/28/212254028.db2.gz GODDWVGFUYMAFN-FQEVSTJZSA-N 2 0 395.978 6.124 40 0 GKABRP CC[NH+](CC)CCC[C@@H](C)Nc1cc[nH+]c2cc(Oc3ccccc3)ccc12 ZINC000002044524 212261719 /nfs/dbraw/zinc/26/17/19/212261719.db2.gz ITYQJLOPXWLWNV-LJQANCHMSA-N 2 0 377.532 5.950 40 0 GKABRP C[NH+](C)Cc1ccc(C(C)(C)C)cc1-c1cc(C(C)(C)C)ccc1C[NH+](C)C ZINC000001716742 206389849 /nfs/dbraw/zinc/38/98/49/206389849.db2.gz IBOBEXDBNVGMKY-UHFFFAOYSA-N 2 0 380.620 6.072 40 0 in-vitro GKABRP CC(C)(C)[NH+](C/C=C\C[NH+](Cc1ccccc1)Cc1ccccc1)C(C)(C)C ZINC000017110216 221379977 /nfs/dbraw/zinc/37/99/77/221379977.db2.gz MKKDEDXLIQXQLI-YPKPFQOOSA-N 2 0 378.604 6.144 40 0 GKABRP CC[NH+](CC)Cc1ccc(NC(=O)c2ccc(C[NH+]3CCC(C)CC3)cc2)cc1 ZINC000030873790 221706796 /nfs/dbraw/zinc/70/67/96/221706796.db2.gz GWPQLLGUHJJKNY-UHFFFAOYSA-N 2 0 393.575 5.013 40 0 GKABRP Clc1ccccc1C[NH2+]C[C@H]1CC[C@H](C[NH2+]Cc2ccccc2Cl)CC1 ZINC000100001994 222455829 /nfs/dbraw/zinc/45/58/29/222455829.db2.gz RZRPZWGIOOZIBE-HDICACEKSA-N 2 0 391.386 5.679 40 0 in-vitro GKABRP CC[NH+](CC)CCC[C@H](C)Nc1cc[nH+]c2ccc(Oc3ccccc3)cc12 ZINC000001729658 212254203 /nfs/dbraw/zinc/25/42/03/212254203.db2.gz YZERXGOIZQSVOM-IBGZPJMESA-N 2 0 377.532 5.950 40 0 GKABRP CC[NH+](CC)CCC[C@H](C)Nc1cc(-c2ccccc2)[nH+]c2ccc(OC)cc12 ZINC000001686981 212253916 /nfs/dbraw/zinc/25/39/16/212253916.db2.gz JQPKHUXJENEBIZ-IBGZPJMESA-N 2 0 391.559 5.833 40 0 GKABRP CCCCC[NH+](CCCCC)CCCCCCCCCCC[NH+]1CCCCC1 ZINC000004428725 204044936 /nfs/dbraw/zinc/04/49/36/204044936.db2.gz SAFFWWUYZFAKJK-UHFFFAOYSA-N 2 0 394.732 7.666 40 0 GKABRP Cc1cc(-c2ccccc2)cc(C)[n+]1CC[n+]1c(C)cc(-c2ccccc2)cc1C ZINC000001598328 570265720 /nfs/dbraw/zinc/26/57/20/570265720.db2.gz MWQKOVJXLXBPKK-UHFFFAOYSA-N 2 0 394.562 5.529 40 0 GKABRP C[N@@H+]1CCC[C@@H]2[C@@H](c3ccccc3)[C@@H](C3=[NH+]CCCC3)[C@@H](c3ccccc3)C[C@@H]21 ZINC000033838156 570529833 /nfs/dbraw/zinc/52/98/33/570529833.db2.gz MVIXAPHJOKOOEU-ZCKMJCLDSA-N 2 0 386.583 5.909 40 0 GKABRP c1ccc(C[N@@H+]2CC[C@H]([NH2+][C@@H]3CCCc4ccccc43)[C@H](c3ccccc3)C2)cc1 ZINC000034086990 570557612 /nfs/dbraw/zinc/55/76/12/570557612.db2.gz SUPUOCXWGNFONI-IARZGTGTSA-N 2 0 396.578 5.712 40 0 GKABRP c1ccc(C[N@@H+]2CC[C@H]([NH2+][C@@H]3CCCc4ccccc43)[C@@H](c3ccccc3)C2)cc1 ZINC000013563450 570656749 /nfs/dbraw/zinc/65/67/49/570656749.db2.gz SUPUOCXWGNFONI-FCEKVYKBSA-N 2 0 396.578 5.712 40 0 GKABRP Clc1ccc(C[NH2+][C@H]2CC[N@H+](Cc3ccccc3)C[C@@H]2c2ccccc2)cc1 ZINC000013564358 570850084 /nfs/dbraw/zinc/85/00/84/570850084.db2.gz LAOLCJGKLQTEKP-RPBOFIJWSA-N 2 0 390.958 5.488 40 0 GKABRP