smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CN(CC[N@H+](C)C1CCN(C)CC1)C(=O)NC1CCN(CC[NH+](C)C)CC1 ZINC000105112186 1197380107 /nfs/dbraw/zinc/38/01/07/1197380107.db2.gz CTQJAXNTCKIURN-UHFFFAOYSA-N 2 3 382.597 0.680 20 0 GCADHP CN(CC[N@@H+](C)C1CCN(C)CC1)C(=O)NC1CCN(CC[NH+](C)C)CC1 ZINC000105112186 1197380110 /nfs/dbraw/zinc/38/01/10/1197380110.db2.gz CTQJAXNTCKIURN-UHFFFAOYSA-N 2 3 382.597 0.680 20 0 GCADHP CN(C)CCN(CC[NH+](C)C)C(=O)C(=O)N1CCC([NH+]2CCCCC2)CC1 ZINC000582532498 1186558765 /nfs/dbraw/zinc/55/87/65/1186558765.db2.gz HVCJFYBKLQPXID-UHFFFAOYSA-N 2 3 381.565 0.415 20 0 GCADHP NCC(=O)N1CCC[C@H](C[N@@H+]2CCC[C@H](c3cc(N4CC[NH2+]CC4)n[nH]3)C2)C1 ZINC000663514543 1192371609 /nfs/dbraw/zinc/37/16/09/1192371609.db2.gz ZQCHZTLCZUKJFF-SJORKVTESA-N 2 3 389.548 0.196 20 0 GCADHP NCC(=O)N1CCC[C@H](C[N@H+]2CCC[C@H](c3cc(N4CC[NH2+]CC4)n[nH]3)C2)C1 ZINC000663514543 1192371610 /nfs/dbraw/zinc/37/16/10/1192371610.db2.gz ZQCHZTLCZUKJFF-SJORKVTESA-N 2 3 389.548 0.196 20 0 GCADHP CC(C)N1CCN(CCC[N@@H+]2CCC[C@H](CNC(=O)[C@H]3CCC[NH2+]3)C2)CC1 ZINC000584292157 1187026532 /nfs/dbraw/zinc/02/65/32/1187026532.db2.gz VWBUEKHWOOLZTQ-WOJBJXKFSA-N 2 3 379.593 0.983 20 0 GCADHP CC(C)N1CCN(CCC[N@H+]2CCC[C@H](CNC(=O)[C@H]3CCC[NH2+]3)C2)CC1 ZINC000584292157 1187026538 /nfs/dbraw/zinc/02/65/38/1187026538.db2.gz VWBUEKHWOOLZTQ-WOJBJXKFSA-N 2 3 379.593 0.983 20 0 GCADHP C[NH+](C)C1(CNC(=O)NC2CCN(C3CC[NH+](C)CC3)CC2)CCOCC1 ZINC000114024522 1196552005 /nfs/dbraw/zinc/55/20/05/1196552005.db2.gz NNQKQEDUXILLEE-UHFFFAOYSA-N 2 3 381.565 0.955 20 0 GCADHP NCC(=O)N1CCC[C@H](C[N@@H+]2CCC[C@@H](c3cc(N4CC[NH2+]CC4)n[nH]3)C2)C1 ZINC000663514540 1192371679 /nfs/dbraw/zinc/37/16/79/1192371679.db2.gz ZQCHZTLCZUKJFF-IAGOWNOFSA-N 2 3 389.548 0.196 20 0 GCADHP NCC(=O)N1CCC[C@H](C[N@H+]2CCC[C@@H](c3cc(N4CC[NH2+]CC4)n[nH]3)C2)C1 ZINC000663514540 1192371683 /nfs/dbraw/zinc/37/16/83/1192371683.db2.gz ZQCHZTLCZUKJFF-IAGOWNOFSA-N 2 3 389.548 0.196 20 0 GCADHP NCC(=O)N1CCC[C@@H](C[N@@H+]2CCC[C@H](c3cc(N4CC[NH2+]CC4)n[nH]3)C2)C1 ZINC000663514541 1192372006 /nfs/dbraw/zinc/37/20/06/1192372006.db2.gz ZQCHZTLCZUKJFF-IRXDYDNUSA-N 2 3 389.548 0.196 20 0 GCADHP NCC(=O)N1CCC[C@@H](C[N@H+]2CCC[C@H](c3cc(N4CC[NH2+]CC4)n[nH]3)C2)C1 ZINC000663514541 1192372011 /nfs/dbraw/zinc/37/20/11/1192372011.db2.gz ZQCHZTLCZUKJFF-IRXDYDNUSA-N 2 3 389.548 0.196 20 0 GCADHP CC(C)N1CCN(CCC[N@@H+]2CCC[C@H](CNC(=O)[C@@H]3CCC[NH2+]3)C2)CC1 ZINC000584292155 1187026581 /nfs/dbraw/zinc/02/65/81/1187026581.db2.gz VWBUEKHWOOLZTQ-UXHICEINSA-N 2 3 379.593 0.983 20 0 GCADHP CC(C)N1CCN(CCC[N@H+]2CCC[C@H](CNC(=O)[C@@H]3CCC[NH2+]3)C2)CC1 ZINC000584292155 1187026585 /nfs/dbraw/zinc/02/65/85/1187026585.db2.gz VWBUEKHWOOLZTQ-UXHICEINSA-N 2 3 379.593 0.983 20 0 GCADHP CCN1CC[C@H](N([C@@H](O)OC(C)(C)C)[C@H]2C[C@@H]([C@@H](O)[NH+](C)C)CC[C@@H]2[NH3+])C1 ZINC001173352989 1205719588 /nfs/dbraw/zinc/71/95/88/1205719588.db2.gz CCDIXSWRGDXSHJ-VIUKOLAESA-N 2 3 386.581 0.850 20 0 GCADHP CCN1CC[C@H](N([C@H](O)OC(C)(C)C)[C@H]2C[C@@H]([C@H](O)[NH+](C)C)CC[C@@H]2[NH3+])C1 ZINC001173352988 1205719794 /nfs/dbraw/zinc/71/97/94/1205719794.db2.gz CCDIXSWRGDXSHJ-KOUJMVCDSA-N 2 3 386.581 0.850 20 0 GCADHP C[NH+]1CCC(N2CCC(NC(=O)N3CCC([N@@H+]4CC[C@@H](O)C4)CC3)CC2)CC1 ZINC000663877087 1192917610 /nfs/dbraw/zinc/91/76/10/1192917610.db2.gz QRZSAOXTZLLJFV-HXUWFJFHSA-N 2 3 393.576 0.786 20 0 GCADHP C[NH+]1CCC(N2CCC(NC(=O)N3CCC([N@H+]4CC[C@@H](O)C4)CC3)CC2)CC1 ZINC000663877087 1192917612 /nfs/dbraw/zinc/91/76/12/1192917612.db2.gz QRZSAOXTZLLJFV-HXUWFJFHSA-N 2 3 393.576 0.786 20 0 GCADHP C[NH+](C)C[C@@H]1CN(C(=O)C(=O)NCCN2CCC(C)(C)C2)C[C@H]1C[NH+](C)C ZINC000933855608 1186111440 /nfs/dbraw/zinc/11/14/40/1186111440.db2.gz MSVSVBOXNNGYNX-IAGOWNOFSA-N 2 3 381.565 0.032 20 0 GCADHP CNc1nc(NC2CCC([NH+](C)C)CC2)nc(NC2CCC([NH+](C)C)CC2)n1 ZINC000420634036 1194250109 /nfs/dbraw/zinc/25/01/09/1194250109.db2.gz ZAVVIVXJKLSDDO-UHFFFAOYSA-N 2 3 390.580 0.748 20 0 GCADHP NCC(=O)N1CCC[C@@H](C[N@@H+]2CCC[C@@H](c3cc(N4CC[NH2+]CC4)n[nH]3)C2)C1 ZINC000663514538 1192371812 /nfs/dbraw/zinc/37/18/12/1192371812.db2.gz ZQCHZTLCZUKJFF-DLBZAZTESA-N 2 3 389.548 0.196 20 0 GCADHP NCC(=O)N1CCC[C@@H](C[N@H+]2CCC[C@@H](c3cc(N4CC[NH2+]CC4)n[nH]3)C2)C1 ZINC000663514538 1192371815 /nfs/dbraw/zinc/37/18/15/1192371815.db2.gz ZQCHZTLCZUKJFF-DLBZAZTESA-N 2 3 389.548 0.196 20 0 GCADHP CC(C)N1CCN(CCC[N@@H+]2CCC[C@@H](CNC(=O)[C@@H]3CCC[NH2+]3)C2)CC1 ZINC000584292154 1187026395 /nfs/dbraw/zinc/02/63/95/1187026395.db2.gz VWBUEKHWOOLZTQ-PMACEKPBSA-N 2 3 379.593 0.983 20 0 GCADHP CC(C)N1CCN(CCC[N@H+]2CCC[C@@H](CNC(=O)[C@@H]3CCC[NH2+]3)C2)CC1 ZINC000584292154 1187026398 /nfs/dbraw/zinc/02/63/98/1187026398.db2.gz VWBUEKHWOOLZTQ-PMACEKPBSA-N 2 3 379.593 0.983 20 0 GCADHP COCCC[NH+]1CCC(NCCOCCOCCOCCOCC[NH3+])CC1 ZINC001172248048 1205714840 /nfs/dbraw/zinc/71/48/40/1205714840.db2.gz VAJQROGCTIKSTL-UHFFFAOYSA-N 2 3 391.553 0.102 20 0 GCADHP C[C@@H](CC[NH+](C)C)NC(=O)C(=O)NCC1(N)CC[NH+](Cc2ccccc2)CC1 ZINC000419153347 1192811119 /nfs/dbraw/zinc/81/11/19/1192811119.db2.gz PMYNNVQUOXDBCB-KRWDZBQOSA-N 2 3 389.544 0.553 20 0 GCADHP CC[NH+](CC)CCNC(=O)C(=O)NCC1(N)CC[NH+](Cc2ccccc2)CC1 ZINC000419738633 1194099874 /nfs/dbraw/zinc/09/98/74/1194099874.db2.gz VBCDTEGGCJLBPR-UHFFFAOYSA-N 2 3 389.544 0.554 20 0 GCADHP CC(C)N1CCN(CCC[N@@H+]2CCC[C@@H](CNC(=O)[C@H]3CCC[NH2+]3)C2)CC1 ZINC000584292156 1187026671 /nfs/dbraw/zinc/02/66/71/1187026671.db2.gz VWBUEKHWOOLZTQ-VQTJNVASSA-N 2 3 379.593 0.983 20 0 GCADHP CC(C)N1CCN(CCC[N@H+]2CCC[C@@H](CNC(=O)[C@H]3CCC[NH2+]3)C2)CC1 ZINC000584292156 1187026676 /nfs/dbraw/zinc/02/66/76/1187026676.db2.gz VWBUEKHWOOLZTQ-VQTJNVASSA-N 2 3 379.593 0.983 20 0 GCADHP C[NH+](C)C1CCN(CCNC(=O)NC2CCN(C3CC[NH+](C)CC3)CC2)CC1 ZINC000175699690 1197184253 /nfs/dbraw/zinc/18/42/53/1197184253.db2.gz BQLXEHFNTKRBRB-UHFFFAOYSA-N 2 3 394.608 0.870 20 0 GCADHP CCN1CC[C@H](N([C@H](O)OC(C)(C)C)[C@H]2C[C@@H]([C@@H](O)[NH+](C)C)CC[C@@H]2[NH3+])C1 ZINC001173352991 1205719784 /nfs/dbraw/zinc/71/97/84/1205719784.db2.gz CCDIXSWRGDXSHJ-XREYTECCSA-N 2 3 386.581 0.850 20 0 GCADHP CN(C)CCN(CC[NH+](C)C)C(=O)C(=O)NC1CC[NH+](C2CCCCC2)CC1 ZINC000581031506 1185472574 /nfs/dbraw/zinc/47/25/74/1185472574.db2.gz FXOSZRBZNOYMIY-UHFFFAOYSA-N 2 3 395.592 0.852 20 0 GCADHP CN(CCC[NH+](C)C)C(=O)C(=O)NCC1(N)CC[NH+](Cc2ccccc2)CC1 ZINC000584341526 1187036684 /nfs/dbraw/zinc/03/66/84/1187036684.db2.gz VEFZNEXQKFTDIS-UHFFFAOYSA-N 2 3 389.544 0.506 20 0 GCADHP C[NH+](C)CCCN(CCC[NH+](C)C)C(=O)C(=O)Nc1ccc2c(c1)CNC2 ZINC000414713243 1194720952 /nfs/dbraw/zinc/72/09/52/1194720952.db2.gz UEBCLOSSGKHONQ-UHFFFAOYSA-N 2 3 375.517 0.960 20 0 GCADHP C[NH+]1CCC(N2CCC(NC(=O)N3CCC([N@@H+]4CC[C@H](O)C4)CC3)CC2)CC1 ZINC000663877086 1192917772 /nfs/dbraw/zinc/91/77/72/1192917772.db2.gz QRZSAOXTZLLJFV-FQEVSTJZSA-N 2 3 393.576 0.786 20 0 GCADHP C[NH+]1CCC(N2CCC(NC(=O)N3CCC([N@H+]4CC[C@H](O)C4)CC3)CC2)CC1 ZINC000663877086 1192917773 /nfs/dbraw/zinc/91/77/73/1192917773.db2.gz QRZSAOXTZLLJFV-FQEVSTJZSA-N 2 3 393.576 0.786 20 0 GCADHP CNc1nc(NC[C@H]2CC[N@@H+](C(C)C)C2)nc(NC[C@@H]2CC[NH+](C(C)C)C2)n1 ZINC000531823576 1197099293 /nfs/dbraw/zinc/09/92/93/1197099293.db2.gz MYICSLJEJVDJBY-CALCHBBNSA-N 2 3 390.580 0.463 20 0 GCADHP CNc1nc(NC[C@H]2CC[N@H+](C(C)C)C2)nc(NC[C@@H]2CC[NH+](C(C)C)C2)n1 ZINC000531823576 1197099294 /nfs/dbraw/zinc/09/92/94/1197099294.db2.gz MYICSLJEJVDJBY-CALCHBBNSA-N 2 3 390.580 0.463 20 0 GCADHP CNc1nc(NC[C@H]2CC[NH+](C(C)C)C2)nc(NC[C@@H]2CC[N@@H+](C(C)C)C2)n1 ZINC000531823576 1197099296 /nfs/dbraw/zinc/09/92/96/1197099296.db2.gz MYICSLJEJVDJBY-CALCHBBNSA-N 2 3 390.580 0.463 20 0 GCADHP CNc1nc(NC[C@H]2CC[NH+](C(C)C)C2)nc(NC[C@@H]2CC[N@H+](C(C)C)C2)n1 ZINC000531823576 1197099299 /nfs/dbraw/zinc/09/92/99/1197099299.db2.gz MYICSLJEJVDJBY-CALCHBBNSA-N 2 3 390.580 0.463 20 0 GCADHP CC[NH+]1CCC(NCCOCCOCCOCCOCCOCC[NH3+])CC1 ZINC001169230331 1201940166 /nfs/dbraw/zinc/94/01/66/1201940166.db2.gz YGXVRWICBIHQEG-UHFFFAOYSA-N 2 3 391.553 0.102 20 0 GCADHP CCN1CC[C@H](N([C@@H](O)OC(C)(C)C)[C@H]2C[C@@H]([C@H](O)[NH+](C)C)CC[C@@H]2[NH3+])C1 ZINC001173352983 1205719583 /nfs/dbraw/zinc/71/95/83/1205719583.db2.gz CCDIXSWRGDXSHJ-DYKIIFRCSA-N 2 3 386.581 0.850 20 0 GCADHP C[C@H](CC[NH+](C)C)NC(=O)C(=O)NCC1(N)CC[NH+](Cc2ccccc2)CC1 ZINC000419153348 1192811270 /nfs/dbraw/zinc/81/12/70/1192811270.db2.gz PMYNNVQUOXDBCB-QGZVFWFLSA-N 2 3 389.544 0.553 20 0 GCADHP CN(CCNC(=O)C1CC[NH+](CCN2CC[NH2+]CC2)CC1)Cc1ccccc1 ZINC000581372854 1185622655 /nfs/dbraw/zinc/62/26/55/1185622655.db2.gz AZZIMIMHDADMIG-UHFFFAOYSA-N 2 3 387.572 0.852 20 0 GCADHP CN(C)CCN(CC[NH+](C)C)C(=O)C(=O)NC1CCC([NH+]2CCCCC2)CC1 ZINC000807682812 1205588269 /nfs/dbraw/zinc/58/82/69/1205588269.db2.gz BNQQYHDTLXSBHT-UHFFFAOYSA-N 2 3 395.592 0.852 20 0 GCADHP