smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C(CC[NH2+]C1CCN(CCN2CCOCC2)CC1)CC[NH+]1CCNCC1 ZINC000925844968 1211508742 /nfs/dbraw/zinc/50/87/42/1211508742.db2.gz MVTQLQRAQDENSU-UHFFFAOYSA-N 2 3 367.582 0.448 10 0 FCAEHP CN(CCC[NH+](C)C)CCNC(=O)N[C@H]1CCN(C2CC[NH+](C)CC2)C1 ZINC000664129892 493638336 /nfs/dbraw/zinc/63/83/36/493638336.db2.gz KKBNUSDPLYVQGW-KRWDZBQOSA-N 2 3 368.570 0.338 10 0 FCAEHP Cc1c(C[C@H](CN)C[NH2+]CC2CC[NH+](CCN(C)C)CC2)cnn1C ZINC000903927333 675983108 /nfs/dbraw/zinc/98/31/08/675983108.db2.gz XNXRINDLHWGIPI-GOSISDBHSA-N 2 3 350.555 0.709 10 0 FCAEHP CCN1CCN(CCC(=O)N2C[C@@H](C[NH+](C)C)[C@H](C[NH+](C)C)C2)CC1 ZINC000870020827 672461695 /nfs/dbraw/zinc/46/16/95/672461695.db2.gz HELXWCYMDLEYME-QZTJIDSGSA-N 2 3 353.555 0.212 10 0 FCAEHP Cc1c(C[C@H](C[NH3+])CN2C[C@H]3CC[C@@H](C2)[N@H+]3C2CCNCC2)cnn1C ZINC000903980788 1218579688 /nfs/dbraw/zinc/57/96/88/1218579688.db2.gz ZXWQNZRNPRAEES-AHRSYUTCSA-N 2 3 360.550 0.747 10 0 FCAEHP Cc1c(C[C@H](C[NH3+])CN2C[C@H]3CC[C@@H](C2)[N@@H+]3C2CCNCC2)cnn1C ZINC000903980788 1218579696 /nfs/dbraw/zinc/57/96/96/1218579696.db2.gz ZXWQNZRNPRAEES-AHRSYUTCSA-N 2 3 360.550 0.747 10 0 FCAEHP C[NH+]1CCC(N2CCC(NC(=O)NCC3([NH3+])CCOCC3)CC2)CC1 ZINC001351539889 866895436 /nfs/dbraw/zinc/89/54/36/866895436.db2.gz RWAFZPGMLASAFM-UHFFFAOYSA-N 2 3 353.511 0.352 10 0 FCAEHP COC(=O)[C@]12C[C@H]([NH3+])C[C@H]1C[N@H+](CCCN1CCN(C(C)C)CC1)C2 ZINC000903493546 675933430 /nfs/dbraw/zinc/93/34/30/675933430.db2.gz UUDBRRKLJOSREQ-SCTDSRPQSA-N 2 3 352.523 0.615 10 0 FCAEHP COC(=O)[C@]12C[C@H]([NH3+])C[C@H]1C[N@@H+](CCCN1CCN(C(C)C)CC1)C2 ZINC000903493546 675933432 /nfs/dbraw/zinc/93/34/32/675933432.db2.gz UUDBRRKLJOSREQ-SCTDSRPQSA-N 2 3 352.523 0.615 10 0 FCAEHP CN(C)CCN(CC[NH+](C)C)C(=O)C(=O)NC1CCC(C[NH+](C)C)CC1 ZINC000552774116 1193951097 /nfs/dbraw/zinc/95/10/97/1193951097.db2.gz DMAPWUBPULCNME-UHFFFAOYSA-N 2 3 369.554 0.175 10 0 FCAEHP [NH3+][C@@H](Cc1ccccc1)[C@@H](O)CN1C[C@H]2CC[C@@H](C1)N2C1CC[NH2+]CC1 ZINC000903507148 1218431510 /nfs/dbraw/zinc/43/15/10/1218431510.db2.gz OXLKQRAHVKQYEQ-WOZUAGRISA-N 2 3 358.530 0.818 10 0 FCAEHP CC[N@@H+]1CCC[C@H]1CN(CCN(C)C)C(=O)NCC1([NH3+])CCOCC1 ZINC000627163797 493098707 /nfs/dbraw/zinc/09/87/07/493098707.db2.gz XOJQZWTTYBTATI-INIZCTEOSA-N 2 3 355.527 0.552 10 0 FCAEHP CC[N@H+]1CCC[C@H]1CN(CCN(C)C)C(=O)NCC1([NH3+])CCOCC1 ZINC000627163797 493098711 /nfs/dbraw/zinc/09/87/11/493098711.db2.gz XOJQZWTTYBTATI-INIZCTEOSA-N 2 3 355.527 0.552 10 0 FCAEHP C[NH+](C)C[C@@H]1CN(C(=O)C(=O)Nc2ccc3c(c2)CNC3)C[C@H]1C[NH+](C)C ZINC000868263628 1210048397 /nfs/dbraw/zinc/04/83/97/1210048397.db2.gz QLXGOJICHOINFV-IAGOWNOFSA-N 2 3 373.501 0.426 10 0 FCAEHP CCO[C@@H]1CN(C(=O)NC2CCN(C3CC[NH+](C)CC3)CC2)C[C@H]1C[NH3+] ZINC000652143162 492885982 /nfs/dbraw/zinc/88/59/82/492885982.db2.gz PWZFSYGIVCOXIW-CRAIPNDOSA-N 2 3 367.538 0.550 10 0 FCAEHP C[NH+](C)C[C@@H]1CN(S(=O)(=O)C[C@@]23CCN(C2)CCC3)C[C@H]1C[NH+](C)C ZINC000918535407 667124506 /nfs/dbraw/zinc/12/45/06/667124506.db2.gz BWAXOCMVHXFHHH-KURKYZTESA-N 2 3 372.579 0.473 10 0 FCAEHP CC[N@@H+]1CCC[C@@H]1CN(CCN(C)C)C(=O)NCC1([NH3+])CCOCC1 ZINC000627163803 493098879 /nfs/dbraw/zinc/09/88/79/493098879.db2.gz XOJQZWTTYBTATI-MRXNPFEDSA-N 2 3 355.527 0.552 10 0 FCAEHP CC[N@H+]1CCC[C@@H]1CN(CCN(C)C)C(=O)NCC1([NH3+])CCOCC1 ZINC000627163803 493098881 /nfs/dbraw/zinc/09/88/81/493098881.db2.gz XOJQZWTTYBTATI-MRXNPFEDSA-N 2 3 355.527 0.552 10 0 FCAEHP CC[NH+]1CCC(N2CCC(C(=O)N3CC[C@](O)(C[NH+](C)C)C3)CC2)CC1 ZINC001123951958 1222368417 /nfs/dbraw/zinc/36/84/17/1222368417.db2.gz BMTCQLABDAEXOS-FQEVSTJZSA-N 2 3 366.550 0.708 10 0 FCAEHP CN(CCC[NH+](C)C)CCNC(=O)N[C@@H]1CCN(C2CC[NH+](C)CC2)C1 ZINC000664129893 493638419 /nfs/dbraw/zinc/63/84/19/493638419.db2.gz KKBNUSDPLYVQGW-QGZVFWFLSA-N 2 3 368.570 0.338 10 0 FCAEHP C[NH+](C)C[C@@H]1CN(C(=O)Nc2cnc3c(c2)CNCC3)C[C@H]1C[NH+](C)C ZINC000868165915 1210043270 /nfs/dbraw/zinc/04/32/70/1210043270.db2.gz DHYBVJZQULKOHF-HZPDHXFCSA-N 2 3 360.506 0.930 10 0 FCAEHP Cc1c(C[C@@H](C[NH3+])CN2C[C@H]3CC[C@@H](C2)[N@H+]3C2CCNCC2)cnn1C ZINC000903980789 1218579351 /nfs/dbraw/zinc/57/93/51/1218579351.db2.gz ZXWQNZRNPRAEES-FFZOFVMBSA-N 2 3 360.550 0.747 10 0 FCAEHP Cc1c(C[C@@H](C[NH3+])CN2C[C@H]3CC[C@@H](C2)[N@@H+]3C2CCNCC2)cnn1C ZINC000903980789 1218579361 /nfs/dbraw/zinc/57/93/61/1218579361.db2.gz ZXWQNZRNPRAEES-FFZOFVMBSA-N 2 3 360.550 0.747 10 0 FCAEHP CC(C)(C)OC(=O)NCCC(=O)NCCC[NH2+]CCCC[NH2+]CCCN ZINC000136329694 488676838 /nfs/dbraw/zinc/67/68/38/488676838.db2.gz ZRDISLVGCUPUSU-UHFFFAOYSA-N 2 3 373.542 0.716 10 0 FCAEHP C[NH+]1CCC(N2CCC(NC(=O)NC3(C[NH3+])CCOCC3)CC2)CC1 ZINC001335202920 1267402879 /nfs/dbraw/zinc/40/28/79/1267402879.db2.gz SLCNSNNESSDFFM-UHFFFAOYSA-N 2 3 353.511 0.352 10 0 FCAEHP C[NH2+]CCCC(=O)N1CCC(NCc2nc3c(s2)C[NH2+]CC3)CC1 ZINC001350455505 866597850 /nfs/dbraw/zinc/59/78/50/866597850.db2.gz PTLWGPMCHCCFEN-UHFFFAOYSA-N 2 3 351.520 0.869 10 0 FCAEHP [NH3+][C@@H]1CCO[C@@H]([C@H]2CCCN(CC(=O)NC3CC[NH+](C4CC4)CC3)C2)C1 ZINC000652348978 492913730 /nfs/dbraw/zinc/91/37/30/492913730.db2.gz XVMGLLUQTJKSQH-FRQCXROJSA-N 2 3 364.534 0.948 10 0 FCAEHP CC1C(NC(=O)C23CC[N@H+](C2)CCC3)CCN1C(=O)COCC[NH+](C)C ZINC001685345172 1292508308 /nfs/dbraw/zinc/50/83/08/1292508308.db2.gz SCYFILQWFWKOFV-GJYPPUQNSA-N 2 3 366.506 0.156 10 0 FCAEHP CC1C(NC(=O)C23CC[N@@H+](C2)CCC3)CCN1C(=O)COCC[NH+](C)C ZINC001685345172 1292508316 /nfs/dbraw/zinc/50/83/16/1292508316.db2.gz SCYFILQWFWKOFV-GJYPPUQNSA-N 2 3 366.506 0.156 10 0 FCAEHP CC[NH+]1CCC(N2CCC(C(=O)N3CC[C@@](O)(C[NH+](C)C)C3)CC2)CC1 ZINC001123951959 1222368805 /nfs/dbraw/zinc/36/88/05/1222368805.db2.gz BMTCQLABDAEXOS-HXUWFJFHSA-N 2 3 366.550 0.708 10 0 FCAEHP C[NH2+]CCOCCN(C)C(=O)NC1CCN(C2CC[NH+](C)CC2)CC1 ZINC000626958063 493070245 /nfs/dbraw/zinc/07/02/45/493070245.db2.gz KEVFMQSEZCZKPY-UHFFFAOYSA-N 2 3 355.527 0.422 10 0 FCAEHP CN(C)CCn1nccc1C(=O)N1C[C@@H](C[NH+](C)C)[C@H](C[NH+](C)C)C1 ZINC000913438082 666526592 /nfs/dbraw/zinc/52/65/92/666526592.db2.gz UXVDGBKVEWPDTC-HZPDHXFCSA-N 2 3 350.511 0.256 10 0 FCAEHP [NH3+][C@@H]1CCO[C@H]([C@H]2CCCN(CC(=O)NC3CC[NH+](C4CC4)CC3)C2)C1 ZINC000652348977 492913465 /nfs/dbraw/zinc/91/34/65/492913465.db2.gz XVMGLLUQTJKSQH-FCEWJHQRSA-N 2 3 364.534 0.948 10 0 FCAEHP [NH3+][C@@H]1CCO[C@H]([C@@H]2CCCN(CC(=O)NC3CC[NH+](C4CC4)CC3)C2)C1 ZINC000652348980 492913266 /nfs/dbraw/zinc/91/32/66/492913266.db2.gz XVMGLLUQTJKSQH-MDZRGWNJSA-N 2 3 364.534 0.948 10 0 FCAEHP [NH3+][C@@H]1CCO[C@@H]([C@@H]2CCCN(CC(=O)NC3CC[NH+](C4CC4)CC3)C2)C1 ZINC000652348979 492912998 /nfs/dbraw/zinc/91/29/98/492912998.db2.gz XVMGLLUQTJKSQH-GPMSIDNRSA-N 2 3 364.534 0.948 10 0 FCAEHP CN(C)CCN(CC[NH+](C)C)C(=O)C(=O)Nc1ccc([C@@H]2C[C@H]2[NH3+])cc1 ZINC000868236625 1210045901 /nfs/dbraw/zinc/04/59/01/1210045901.db2.gz MBBSHIRYTSJWRT-DLBZAZTESA-N 2 3 361.490 0.392 10 0 FCAEHP COC(=O)[C@]12C[C@H]([NH3+])C[C@H]1CN(CC(=O)NC1CC[NH+](C(C)C)CC1)C2 ZINC000903492422 1218427014 /nfs/dbraw/zinc/42/70/14/1218427014.db2.gz CNJIKSAYNWEREW-KHYOSLBOSA-N 2 3 366.506 0.188 10 0 FCAEHP Cc1c(C[C@@H](CN)C[NH2+]CC2CC[NH+](CCN(C)C)CC2)cnn1C ZINC000903927344 675983363 /nfs/dbraw/zinc/98/33/63/675983363.db2.gz XNXRINDLHWGIPI-SFHVURJKSA-N 2 3 350.555 0.709 10 0 FCAEHP CN1CC[N@H+](C)CC(C(=O)NCCCN2CCN(c3cc[nH+]cc3)CC2)C1 ZINC000906472502 1195633839 /nfs/dbraw/zinc/63/38/39/1195633839.db2.gz RHQOLJVKPBHUSM-UHFFFAOYSA-N 2 3 374.533 0.203 10 0 FCAEHP CN1CC[N@@H+](C)CC(C(=O)NCCCN2CCN(c3cc[nH+]cc3)CC2)C1 ZINC000906472502 1195633841 /nfs/dbraw/zinc/63/38/41/1195633841.db2.gz RHQOLJVKPBHUSM-UHFFFAOYSA-N 2 3 374.533 0.203 10 0 FCAEHP