smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc(N2CC[NH+](CCNC(=O)Nc3n[nH]nc3C(=O)NC3CC3)CC2)cc1 ZINC001467508328 1069012742 /nfs/dbraw/zinc/01/27/42/1069012742.db2.gz HXSUKNWMIIJDPX-UHFFFAOYSA-N 1 2 428.497 0.649 20 10 ICCDLO O=C(NCCS(=O)(=O)N1CCN(c2cccc[nH+]2)CC1)N1Cc2cccc(O)c2C1 ZINC001467647314 1069021148 /nfs/dbraw/zinc/02/11/48/1069021148.db2.gz SFOQVMGUYCWYPC-UHFFFAOYSA-N 1 2 431.518 0.964 20 10 ICCDLO COc1ccc(N2CCN(S(=O)(=O)CCNC(=O)NCCn3cc[nH+]c3)CC2)cc1 ZINC001468288253 1069096728 /nfs/dbraw/zinc/09/67/28/1069096728.db2.gz NSQDJOYSQJKUEH-UHFFFAOYSA-N 1 2 436.538 0.343 20 10 ICCDLO COc1ccc(N2CCN(S(=O)(=O)CCNC(=O)N3CCn4c[nH+]cc4C3)CC2)cc1 ZINC001470730627 1069347714 /nfs/dbraw/zinc/34/77/14/1069347714.db2.gz UPVWFYPMQUYPLG-UHFFFAOYSA-N 1 2 448.549 0.569 20 10 ICCDLO CN(C[C@H](O)C[NH+]1CCOCC1)C(=O)NCc1ccc(N2CCC(C(N)=O)CC2)cc1 ZINC001471368855 1069422867 /nfs/dbraw/zinc/42/28/67/1069422867.db2.gz DEVVNKFUIIKEAD-FQEVSTJZSA-N 1 2 433.553 0.223 20 10 ICCDLO CN(C[C@@H](O)C[NH+]1CCOCC1)C(=O)NCc1ccc(N2CCC(C(N)=O)CC2)cc1 ZINC001471368862 1069422968 /nfs/dbraw/zinc/42/29/68/1069422968.db2.gz DEVVNKFUIIKEAD-HXUWFJFHSA-N 1 2 433.553 0.223 20 10 ICCDLO Cc1ccc(C[NH+]2CCN(S(=O)(=O)c3ccc(S(N)(=O)=O)cc3)CC2)c(O)c1 ZINC001474407382 1069651361 /nfs/dbraw/zinc/65/13/61/1069651361.db2.gz TZKVWVADEOIMIV-UHFFFAOYSA-N 1 2 425.532 0.855 20 10 ICCDLO COC(=O)c1cc(S(=O)(=O)NCCC[NH+]2CCN(c3ccc(OC)cc3)CC2)n[nH]1 ZINC001474796261 1069658198 /nfs/dbraw/zinc/65/81/98/1069658198.db2.gz YHBIETHPJAPXNI-UHFFFAOYSA-N 1 2 437.522 0.696 20 10 ICCDLO COCCOCC[NH+]1CCN(C(=O)NCc2ccc(N3CCC(C(N)=O)CC3)cc2)CC1 ZINC001479343770 1070076726 /nfs/dbraw/zinc/07/67/26/1070076726.db2.gz LMEYYZMPZQYIPY-UHFFFAOYSA-N 1 2 447.580 0.879 20 10 ICCDLO COc1ccc(N2CC[NH+](CCCNC(=O)C3(CS(C)(=O)=O)COC3)CC2)cc1 ZINC001540534319 1071649144 /nfs/dbraw/zinc/64/91/44/1071649144.db2.gz VRQMLAIYUIFFSN-UHFFFAOYSA-N 1 2 425.551 0.385 20 10 ICCDLO COc1ccc(N2CCN(S(=O)(=O)CCNC(=O)[C@H]3CCn4c[nH+]cc4C3)CC2)cc1 ZINC001557399559 1073038326 /nfs/dbraw/zinc/03/83/26/1073038326.db2.gz VADKXATWJJRNKR-KRWDZBQOSA-N 1 2 447.561 0.722 20 10 ICCDLO COc1ccc(N2CCN(S(=O)(=O)CCNC(=O)[C@@H]3CCn4c[nH+]cc4C3)CC2)cc1 ZINC001557399560 1073038245 /nfs/dbraw/zinc/03/82/45/1073038245.db2.gz VADKXATWJJRNKR-QGZVFWFLSA-N 1 2 447.561 0.722 20 10 ICCDLO COc1ccc(N2CCN(C(=O)/C=C/C(=O)N3CC[NH2+][C@H](c4cnn(C)c4)C3)CC2)cc1 ZINC001557832783 1073088488 /nfs/dbraw/zinc/08/84/88/1073088488.db2.gz JAZLXTPTKBOVTD-CQQBXOTJSA-N 1 2 438.532 0.807 20 10 ICCDLO COc1ccc(N2CCN(C(=O)/C=C\C(=O)N3CC[NH2+][C@@H](c4cnn(C)c4)C3)CC2)cc1 ZINC001557832784 1073089331 /nfs/dbraw/zinc/08/93/31/1073089331.db2.gz JAZLXTPTKBOVTD-GIWCCYDRSA-N 1 2 438.532 0.807 20 10 ICCDLO COc1ccc(N2CCN(C(=O)/C=C\C(=O)N3CC[NH2+][C@H](c4cnn(C)c4)C3)CC2)cc1 ZINC001557832785 1073089017 /nfs/dbraw/zinc/08/90/17/1073089017.db2.gz JAZLXTPTKBOVTD-NJRZHNRPSA-N 1 2 438.532 0.807 20 10 ICCDLO COc1ccc(N2CCN(C(=O)/C=C/C(=O)N3CC[NH2+][C@@H](c4cnn(C)c4)C3)CC2)cc1 ZINC001557832786 1073089153 /nfs/dbraw/zinc/08/91/53/1073089153.db2.gz JAZLXTPTKBOVTD-QQUYBBDPSA-N 1 2 438.532 0.807 20 10 ICCDLO COc1ccc(N2CC[NH+](CCCNC(=O)N3CCS(=O)(=O)CCO3)CC2)cc1 ZINC001563621062 1073501515 /nfs/dbraw/zinc/50/15/15/1073501515.db2.gz LCFHHASYMYLNEH-UHFFFAOYSA-N 1 2 426.539 0.579 20 10 ICCDLO COc1ccc(N2CCN(S(=O)(=O)CCNC(=O)[C@H]3CCc4c[nH+]cn4C3)CC2)cc1 ZINC001583892107 1072077463 /nfs/dbraw/zinc/07/74/63/1072077463.db2.gz RJVRRLWXACAEDL-KRWDZBQOSA-N 1 2 447.561 0.722 20 10 ICCDLO COc1ccc(N2CCN(S(=O)(=O)CCNC(=O)[C@@H]3CCc4c[nH+]cn4C3)CC2)cc1 ZINC001583892108 1072077294 /nfs/dbraw/zinc/07/72/94/1072077294.db2.gz RJVRRLWXACAEDL-QGZVFWFLSA-N 1 2 447.561 0.722 20 10 ICCDLO CC(=O)N1CC[NH+](CCn2c([C@H]3CCC(=O)N3)nnc2N(C)Cc2ccccc2O)CC1 ZINC001596288938 1072474328 /nfs/dbraw/zinc/47/43/28/1072474328.db2.gz KVIDKDJSHQQXHI-GOSISDBHSA-N 1 2 441.536 0.735 20 10 ICCDLO CC(=O)N1CC[NH+](CCn2c([C@@H]3CCC(=O)N3)nnc2N(C)Cc2ccccc2O)CC1 ZINC001596288939 1072474405 /nfs/dbraw/zinc/47/44/05/1072474405.db2.gz KVIDKDJSHQQXHI-SFHVURJKSA-N 1 2 441.536 0.735 20 10 ICCDLO CNC(=O)C[N@H+]1CCCN(C(=O)/C=C/C(=O)N2CCN(c3ccc(OC)cc3)CC2)CC1 ZINC001596936471 1072529786 /nfs/dbraw/zinc/52/97/86/1072529786.db2.gz MEMLNCXGTVKBKT-CMDGGOBGSA-N 1 2 443.548 0.180 20 10 ICCDLO CNC(=O)C[N@@H+]1CCCN(C(=O)/C=C/C(=O)N2CCN(c3ccc(OC)cc3)CC2)CC1 ZINC001596936471 1072529777 /nfs/dbraw/zinc/52/97/77/1072529777.db2.gz MEMLNCXGTVKBKT-CMDGGOBGSA-N 1 2 443.548 0.180 20 10 ICCDLO