smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[NH+]1CCC2(CCN(CC#CC[N@@H+]3CCC4(C3)CC[NH+](C)CC4)C2)CC1 ZINC000639756286 1007548809 /nfs/dbraw/zinc/54/88/09/1007548809.db2.gz UUHYWDNSWABVSR-UHFFFAOYSA-N 3 3 358.574 1.825 20 30 FDEDHP C[NH+]1CCC2(CCN(CC#CC[N@H+]3CCC4(C3)CC[NH+](C)CC4)C2)CC1 ZINC000639756286 1007548817 /nfs/dbraw/zinc/54/88/17/1007548817.db2.gz UUHYWDNSWABVSR-UHFFFAOYSA-N 3 3 358.574 1.825 20 30 FDEDHP CCN1CCC[C@H]1CNC(=[NH2+])NCc1ccc(OCCC[NH+](C)C)cc1 ZINC000303971351 1009782875 /nfs/dbraw/zinc/78/28/75/1009782875.db2.gz DLEYPWUHQJICLZ-SFHVURJKSA-N 2 3 361.534 1.906 20 30 FDEDHP CCN1CCC[C@@H]1CNC(=[NH2+])NCc1ccc(OCCC[NH+](C)C)cc1 ZINC000303971350 1009783348 /nfs/dbraw/zinc/78/33/48/1009783348.db2.gz DLEYPWUHQJICLZ-GOSISDBHSA-N 2 3 361.534 1.906 20 30 FDEDHP C=CCN1CCC(NC(=O)N2C[C@@H](C[NH+](C)C)[C@H](C[NH+](C)C)C2)CC1 ZINC000875246224 991185595 /nfs/dbraw/zinc/18/55/95/991185595.db2.gz AVABKPRMFBQLIW-IAGOWNOFSA-N 2 3 351.539 1.018 20 30 FDEDHP CCN1CCC[C@H]1CNC(=[NH2+])NCc1ccccc1C[N@@H+]1CC[C@@H](O)C1 ZINC000272992815 814785445 /nfs/dbraw/zinc/78/54/45/814785445.db2.gz SYXZCCGNEDZZLE-RBUKOAKNSA-N 2 3 359.518 1.142 20 30 FDEDHP CCN1CCC[C@H]1CNC(=[NH2+])NCc1ccccc1C[N@H+]1CC[C@@H](O)C1 ZINC000272992815 814785446 /nfs/dbraw/zinc/78/54/46/814785446.db2.gz SYXZCCGNEDZZLE-RBUKOAKNSA-N 2 3 359.518 1.142 20 30 FDEDHP CCN1CCC[C@@H]1CNC(=[NH2+])NCc1ccccc1C[N@@H+]1CC[C@H](O)C1 ZINC000272992813 814785498 /nfs/dbraw/zinc/78/54/98/814785498.db2.gz SYXZCCGNEDZZLE-MOPGFXCFSA-N 2 3 359.518 1.142 20 30 FDEDHP CCN1CCC[C@@H]1CNC(=[NH2+])NCc1ccccc1C[N@H+]1CC[C@H](O)C1 ZINC000272992813 814785499 /nfs/dbraw/zinc/78/54/99/814785499.db2.gz SYXZCCGNEDZZLE-MOPGFXCFSA-N 2 3 359.518 1.142 20 30 FDEDHP CCN1CCC[C@@H]1CNC(=[NH2+])NCc1ccccc1C[N@@H+]1CC[C@@H](O)C1 ZINC000272993814 814785486 /nfs/dbraw/zinc/78/54/86/814785486.db2.gz SYXZCCGNEDZZLE-RTBURBONSA-N 2 3 359.518 1.142 20 30 FDEDHP CCN1CCC[C@@H]1CNC(=[NH2+])NCc1ccccc1C[N@H+]1CC[C@@H](O)C1 ZINC000272993814 814785487 /nfs/dbraw/zinc/78/54/87/814785487.db2.gz SYXZCCGNEDZZLE-RTBURBONSA-N 2 3 359.518 1.142 20 30 FDEDHP CCN1CCC[C@H]1CNC(=[NH2+])NCc1ccccc1C[N@@H+]1CC[C@H](O)C1 ZINC000272992814 814785473 /nfs/dbraw/zinc/78/54/73/814785473.db2.gz SYXZCCGNEDZZLE-OALUTQOASA-N 2 3 359.518 1.142 20 30 FDEDHP CCN1CCC[C@H]1CNC(=[NH2+])NCc1ccccc1C[N@H+]1CC[C@H](O)C1 ZINC000272992814 814785474 /nfs/dbraw/zinc/78/54/74/814785474.db2.gz SYXZCCGNEDZZLE-OALUTQOASA-N 2 3 359.518 1.142 20 30 FDEDHP CCN1CCC[C@H]1CNC(=[NH2+])NCc1ccc(C[NH+]2CCC(O)CC2)cc1 ZINC000267453829 999340407 /nfs/dbraw/zinc/34/04/07/999340407.db2.gz SFWKALYTYFHAGB-IBGZPJMESA-N 2 3 373.545 1.532 20 30 FDEDHP CCN1CCC[C@@H]1CNC(=[NH2+])NCc1ccccc1C[NH+]1CCC(O)CC1 ZINC000267416847 999329767 /nfs/dbraw/zinc/32/97/67/999329767.db2.gz JMWHNCDWZZQLCH-LJQANCHMSA-N 2 3 373.545 1.532 20 30 FDEDHP CCN1CCC[C@@H]1CNC(=[NH2+])NCc1ccc(C[NH+]2CCC(O)CC2)cc1 ZINC000267453831 999340120 /nfs/dbraw/zinc/34/01/20/999340120.db2.gz SFWKALYTYFHAGB-LJQANCHMSA-N 2 3 373.545 1.532 20 30 FDEDHP CCN1CCC[C@@H]1CNC(=[NH2+])NC[C@H]1CC[N@H+](CCc2ccccc2)C1 ZINC000264133416 838333668 /nfs/dbraw/zinc/33/36/68/838333668.db2.gz YUCIXJSTFBSLNN-WOJBJXKFSA-N 2 3 357.546 1.940 20 30 FDEDHP CCN1CCC[C@@H]1CNC(=[NH2+])NC[C@H]1CC[N@@H+](CCc2ccccc2)C1 ZINC000264133416 838333675 /nfs/dbraw/zinc/33/36/75/838333675.db2.gz YUCIXJSTFBSLNN-WOJBJXKFSA-N 2 3 357.546 1.940 20 30 FDEDHP CCN1CCC[C@@H]1CNC(=[NH2+])NCC1(N2CCCCC2)CC[NH+](C)CC1 ZINC000304776149 537599147 /nfs/dbraw/zinc/59/91/47/537599147.db2.gz CYJAUJCUWMZKQX-GOSISDBHSA-N 2 3 364.582 1.325 20 30 FDEDHP CCN1CCC[C@H]1CNC(=[NH2+])NC[C@H]1CC[N@H+](CCc2ccccc2)C1 ZINC000264133410 838333279 /nfs/dbraw/zinc/33/32/79/838333279.db2.gz YUCIXJSTFBSLNN-UXHICEINSA-N 2 3 357.546 1.940 20 30 FDEDHP CCN1CCC[C@H]1CNC(=[NH2+])NC[C@H]1CC[N@@H+](CCc2ccccc2)C1 ZINC000264133410 838333286 /nfs/dbraw/zinc/33/32/86/838333286.db2.gz YUCIXJSTFBSLNN-UXHICEINSA-N 2 3 357.546 1.940 20 30 FDEDHP CCN1CCC[C@H]1CNC(=[NH2+])NCC1(N2CCCCC2)CC[NH+](C)CC1 ZINC000304776151 537599207 /nfs/dbraw/zinc/59/92/07/537599207.db2.gz CYJAUJCUWMZKQX-SFHVURJKSA-N 2 3 364.582 1.325 20 30 FDEDHP CCN1CCC[C@@H]1CNC(=[NH2+])NCc1ccncc1OCCC[NH+](C)C ZINC000288668154 1000036640 /nfs/dbraw/zinc/03/66/40/1000036640.db2.gz HHDMKKCSYJQQPZ-QGZVFWFLSA-N 2 3 362.522 1.301 20 30 FDEDHP CCN1CCC[C@@H]1CNC(=[NH2+])NC[C@@H]1CC[N@H+](CCc2ccccc2)C1 ZINC000104181739 525398493 /nfs/dbraw/zinc/39/84/93/525398493.db2.gz YUCIXJSTFBSLNN-VQTJNVASSA-N 2 3 357.546 1.940 20 30 FDEDHP CCN1CCC[C@@H]1CNC(=[NH2+])NC[C@@H]1CC[N@@H+](CCc2ccccc2)C1 ZINC000104181739 525398500 /nfs/dbraw/zinc/39/85/00/525398500.db2.gz YUCIXJSTFBSLNN-VQTJNVASSA-N 2 3 357.546 1.940 20 30 FDEDHP CCN1CCC[C@H]1CNC(=[NH2+])NCc1ccccc1C[NH+]1CCC(O)CC1 ZINC000267416844 999329866 /nfs/dbraw/zinc/32/98/66/999329866.db2.gz JMWHNCDWZZQLCH-IBGZPJMESA-N 2 3 373.545 1.532 20 30 FDEDHP CCN1CCC[C@H]1CNC(=[NH2+])NC[C@@H]1CC[N@H+](CCc2ccccc2)C1 ZINC000104181741 525398567 /nfs/dbraw/zinc/39/85/67/525398567.db2.gz YUCIXJSTFBSLNN-PMACEKPBSA-N 2 3 357.546 1.940 20 30 FDEDHP CCN1CCC[C@H]1CNC(=[NH2+])NC[C@@H]1CC[N@@H+](CCc2ccccc2)C1 ZINC000104181741 525398572 /nfs/dbraw/zinc/39/85/72/525398572.db2.gz YUCIXJSTFBSLNN-PMACEKPBSA-N 2 3 357.546 1.940 20 30 FDEDHP CCN1CCC[C@H]1CNC(=[NH2+])NCc1ccncc1OCCC[NH+](C)C ZINC000288668149 1000036542 /nfs/dbraw/zinc/03/65/42/1000036542.db2.gz HHDMKKCSYJQQPZ-KRWDZBQOSA-N 2 3 362.522 1.301 20 30 FDEDHP