smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1ccc(C[NH+]2CCC(C[N@@H+](C)Cc3cnc(-c4ccccc4)s3)CC2)o1 ZINC000011872960 204358727 /nfs/dbraw/zinc/35/87/27/204358727.db2.gz NIQNQACJJLBKLQ-UHFFFAOYSA-N 2 0 395.572 5.056 50 0 GKAARP Cc1ccccc1C[NH+]1CCC(CNc2c3c([nH+]c4ccccc42)CCC3)CC1 ZINC000006738753 570561058 /nfs/dbraw/zinc/56/10/58/570561058.db2.gz DATZGHAMRAVMDO-UHFFFAOYSA-N 2 0 385.555 5.356 50 0 GKAARP C[NH+](C)CCCC[NH2+]CC[C@H](Cc1ccccc1Cl)c1ccc(Cl)cc1 ZINC000006669443 204190095 /nfs/dbraw/zinc/19/00/95/204190095.db2.gz QMAIIBUFFZAKHZ-LJQANCHMSA-N 2 0 393.402 5.641 50 0 GKAARP Cc1oc(-c2ccccc2Cl)nc1C[N@@H+](C)CC1CC[NH+](CC(C)C)CC1 ZINC000012385936 221187692 /nfs/dbraw/zinc/18/76/92/221187692.db2.gz JUKNGSYEIRZBAY-UHFFFAOYSA-N 2 0 389.971 5.103 50 0 GKAARP C[N+]1=C(/C=C/C=C2/c3ccccc3CC(C)(C)[N@@H+]2C)c2ccccc2CC1(C)C ZINC000002908727 570538893 /nfs/dbraw/zinc/53/88/93/570538893.db2.gz PDVNNVWXXXLOEI-UHFFFAOYSA-N 2 0 385.575 5.317 50 0 GKAARP CC[n+]1c(C=C2C=C3C=C([NH+]4CCCCC4)CC[C@H]3CC2)sc2ccccc21 ZINC000685944639 570675753 /nfs/dbraw/zinc/67/57/53/570675753.db2.gz QRLVCDNZQZWDNB-HXUWFJFHSA-N 2 0 391.604 6.154 50 0 GKAARP Clc1ccccc1C[NH2+]CC1CCC(C[NH2+]Cc2ccccc2Cl)CC1 ZINC000001548798 203913175 /nfs/dbraw/zinc/91/31/75/203913175.db2.gz RZRPZWGIOOZIBE-UHFFFAOYSA-N 2 0 391.386 5.679 50 0 in-vitro GKAARP CC[NH+](CC)CCNc1cc(-c2ccc(C(C)(C)C)cc2)[nH+]c2ccccc12 ZINC000004541726 209137650 /nfs/dbraw/zinc/13/76/50/209137650.db2.gz YQIOMUZCWRPRCV-UHFFFAOYSA-N 2 0 375.560 5.953 50 0 GKAARP CC[n+]1c(C=C2C=C3C=C([NH+]4CCCCC4)CC[C@@H]3CC2)sc2ccccc21 ZINC000685944634 570675736 /nfs/dbraw/zinc/67/57/36/570675736.db2.gz QRLVCDNZQZWDNB-FQEVSTJZSA-N 2 0 391.604 6.154 50 0 GKAARP CC(C)(C)[PH+](Cc1ccccc1C[PH+](C(C)(C)C)C(C)(C)C)C(C)(C)C ZINC000002243419 570280126 /nfs/dbraw/zinc/28/01/26/570280126.db2.gz SFCNPIUDAIFHRD-UHFFFAOYSA-N 2 0 394.564 8.844 50 0 GKAARP CC(C)(C)[PH+](Cc1cccc(C[PH+](C(C)(C)C)C(C)(C)C)n1)C(C)(C)C ZINC000035330865 570552268 /nfs/dbraw/zinc/55/22/68/570552268.db2.gz NJQAVBPPWNSBBC-UHFFFAOYSA-N 2 0 395.552 8.239 50 0 GKAARP CC1(C)CCCC(C)(C)[NH+]1Cc1ccc(C[NH+]2C(C)(C)CCCC2(C)C)cc1 ZINC000007078171 570785506 /nfs/dbraw/zinc/78/55/06/570785506.db2.gz HEMYJSPRNSDQNH-UHFFFAOYSA-N 2 0 384.652 6.773 50 0 GKAARP C[C@@H](Cc1ccccc1)[NH2+]CCCCCCCCC[NH2+][C@@H](C)Cc1ccccc1 ZINC000004534958 204050915 /nfs/dbraw/zinc/05/09/15/204050915.db2.gz FFDSVAFMDCSVST-DQEYMECFSA-N 2 0 394.647 6.159 50 0 GKAARP Cc1sc(-c2ccc3cc(-c4sc(C)c(C)[s+]4)ccc3c2)[s+]c1C ZINC000006268970 204172839 /nfs/dbraw/zinc/17/28/39/204172839.db2.gz LBJDONHDXAQAQI-UHFFFAOYSA-N 2 0 386.632 8.216 50 0 GKAARP Cc1ccc(C[N@@H+](Cc2cccnc2)CC2CC[NH+](C3CCCC3)CC2)s1 ZINC000055153644 205142857 /nfs/dbraw/zinc/14/28/57/205142857.db2.gz FRENYHDWKSZDIL-UHFFFAOYSA-N 2 0 383.605 5.108 50 0 GKAARP CC(C)(C)[NH+](C/C=C/C[NH+](Cc1ccccc1)Cc1ccccc1)C(C)(C)C ZINC000001568765 570715802 /nfs/dbraw/zinc/71/58/02/570715802.db2.gz MKKDEDXLIQXQLI-BUHFOSPRSA-N 2 0 378.604 6.144 50 0 GKAARP C[C@H](Cc1ccccc1)[NH2+]CCCCCCCC[NH2+][C@H](C)Cc1ccccc1 ZINC000004534965 570949790 /nfs/dbraw/zinc/94/97/90/570949790.db2.gz VGUGMBOKWARZFA-DNQXCXABSA-N 2 0 380.620 5.769 50 0 GKAARP CC1=[N+](CCOCC[N+]2=C(C)C(C)(C)c3ccccc32)c2ccccc2C1(C)C ZINC000003066067 211518635 /nfs/dbraw/zinc/51/86/35/211518635.db2.gz VBVAJQHYFOLAAR-UHFFFAOYSA-N 2 0 390.571 5.196 50 0 GKAARP CC[N@H+](CCC1CC[NH+]([C@H](C)c2nnc(-c3cccc(C)c3)o2)CC1)CC(C)C ZINC000095983819 211291755 /nfs/dbraw/zinc/29/17/55/211291755.db2.gz OWNUUNKJEPRBBD-HXUWFJFHSA-N 2 0 398.595 5.186 50 0 GKAARP CC[N@H+](CCC1CC[NH+]([C@@H](C)c2nnc(-c3cccc(C)c3)o2)CC1)CC(C)C ZINC000095983818 211291045 /nfs/dbraw/zinc/29/10/45/211291045.db2.gz OWNUUNKJEPRBBD-FQEVSTJZSA-N 2 0 398.595 5.186 50 0 GKAARP Clc1ccc(C[N@H+](C[C@H]2CCCO2)CC2CC[NH+](C3CCCC3)CC2)s1 ZINC000012581165 570684075 /nfs/dbraw/zinc/68/40/75/570684075.db2.gz HJPXAPQFGYCZRA-LJQANCHMSA-N 2 0 397.028 5.037 50 0 GKAARP C[NH+](C)CCC[NH+](Cc1cccc2ccccc21)Cc1cccc2ccccc21 ZINC000004699237 570843743 /nfs/dbraw/zinc/84/37/43/570843743.db2.gz AOEHHWAWPXRLNS-UHFFFAOYSA-N 2 0 382.551 5.947 50 0 GKAARP C[C@H](Cc1ccccc1)[NH2+]CCCCCCCCC[NH2+][C@H](C)Cc1ccccc1 ZINC000004534961 570846535 /nfs/dbraw/zinc/84/65/35/570846535.db2.gz FFDSVAFMDCSVST-JWQCQUIFSA-N 2 0 394.647 6.159 50 0 GKAARP C[C@@H](Cc1ccccc1)[NH2+]CCCCCCCC[NH2+][C@@H](C)Cc1ccccc1 ZINC000004534962 570949682 /nfs/dbraw/zinc/94/96/82/570949682.db2.gz VGUGMBOKWARZFA-ZEQRLZLVSA-N 2 0 380.620 5.769 50 0 GKAARP Cc1ccsc1C[N@@H+](Cc1cccnc1)CC1CC[NH+](C2CCCC2)CC1 ZINC000011937796 221139777 /nfs/dbraw/zinc/13/97/77/221139777.db2.gz WQOJFDSINWSVDQ-UHFFFAOYSA-N 2 0 383.605 5.108 50 0 GKAARP CC[N@@H+](Cc1csc(C(C)=O)c1)CC1CC[NH+](CCc2ccccc2C)CC1 ZINC000011950550 221141303 /nfs/dbraw/zinc/14/13/03/221141303.db2.gz JSIVWQNUBHZKEF-UHFFFAOYSA-N 2 0 398.616 5.036 50 0 GKAARP Clc1ccc(C[N@H+](C[C@@H]2CCCO2)CC2CC[NH+](C3CCCC3)CC2)s1 ZINC000012581157 570684045 /nfs/dbraw/zinc/68/40/45/570684045.db2.gz HJPXAPQFGYCZRA-IBGZPJMESA-N 2 0 397.028 5.037 50 0 GKAARP Clc1ccc(C[N@@H+](Cc2cccnc2)CC2CC[NH+](C3CCCC3)CC2)cc1 ZINC000067689255 570786182 /nfs/dbraw/zinc/78/61/82/570786182.db2.gz BCKOXUNDMLWYFR-UHFFFAOYSA-N 2 0 397.994 5.392 50 0 GKAARP C[C@H](Cc1ccccc1)[NH2+]CCCCCCCCC[NH2+][C@@H](C)Cc1ccccc1 ZINC000004534959 570846680 /nfs/dbraw/zinc/84/66/80/570846680.db2.gz FFDSVAFMDCSVST-PLQXJYEYSA-N 2 0 394.647 6.159 50 0 GKAARP C[C@H](Cc1ccccc1)[NH2+]CCCCCCCC[NH2+][C@@H](C)Cc1ccccc1 ZINC000004534963 570949690 /nfs/dbraw/zinc/94/96/90/570949690.db2.gz VGUGMBOKWARZFA-PSWAGMNNSA-N 2 0 380.620 5.769 50 0 GKAARP CC(C)(C)[PH+](Cc1cccc(C[PH+](C(C)(C)C)C(C)(C)C)c1)C(C)(C)C ZINC000002381457 209360527 /nfs/dbraw/zinc/36/05/27/209360527.db2.gz VNLHPVUKSKTUPA-UHFFFAOYSA-N 2 0 394.564 8.844 50 0 GKAARP Cc1cccc(C[N@@H+](Cc2cccnc2)CC2CC[NH+](C3CCCC3)CC2)c1 ZINC000012306648 204392899 /nfs/dbraw/zinc/39/28/99/204392899.db2.gz SQFOYHHKYRLFQA-UHFFFAOYSA-N 2 0 377.576 5.047 50 0 GKAARP C[NH+](C)CCCC[NH2+]CC[C@@H](Cc1ccccc1Cl)c1ccc(Cl)cc1 ZINC000006669442 570527573 /nfs/dbraw/zinc/52/75/73/570527573.db2.gz QMAIIBUFFZAKHZ-IBGZPJMESA-N 2 0 393.402 5.641 50 0 GKAARP