smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=[N+]([O-])c1ccc(O)c(C[NH2+][C@H](Cn2cncn2)c2ccccc2)c1 ZINC000077404543 202392821 /nfs/dbraw/zinc/39/28/21/202392821.db2.gz AAJIUKPGXKPSAG-MRXNPFEDSA-N 1 2 339.355 2.423 40 10 EECBLO Cc1cc(C(=O)NCC[NH+]2CCOCC2)c(C)n1-c1ccccc1C ZINC000048090576 462860116 /nfs/dbraw/zinc/86/01/16/462860116.db2.gz GQSBMLRGRCPVHU-UHFFFAOYSA-N 1 2 341.455 2.465 40 10 EECBLO O=C1C[N@H+](Cc2ccc(N3CCOCC3)cc2)CCN1C1CCCC1 ZINC000019656999 463019799 /nfs/dbraw/zinc/01/97/99/463019799.db2.gz IEIPKLVQPZEVFS-UHFFFAOYSA-N 1 2 343.471 2.110 40 10 EECBLO O=C1C[N@@H+](Cc2ccc(N3CCOCC3)cc2)CCN1C1CCCC1 ZINC000019656999 463019802 /nfs/dbraw/zinc/01/98/02/463019802.db2.gz IEIPKLVQPZEVFS-UHFFFAOYSA-N 1 2 343.471 2.110 40 10 EECBLO O=c1c(O)coc(CO)c1[C@H](Nc1cccc[nH+]1)c1ccccc1O ZINC000020494704 202046649 /nfs/dbraw/zinc/04/66/49/202046649.db2.gz LWUBVLYIBYITIY-QGZVFWFLSA-N 1 2 340.335 2.140 40 10 EECBLO O=C1/C(=C\c2cccs2)SC(=S)N1CC[NH+]1CCOCC1 ZINC000098002075 463367714 /nfs/dbraw/zinc/36/77/14/463367714.db2.gz QEAZPTVFMHMMBO-ZRDIBKRKSA-N 1 2 340.495 2.282 40 10 EECBLO O=C1CNc2[nH+]cnc(N3CC=C(c4c[nH]c5ncccc45)CC3)c2N1 ZINC000041124006 463468401 /nfs/dbraw/zinc/46/84/01/463468401.db2.gz OKKSYALFALDSGS-UHFFFAOYSA-N 1 2 347.382 2.011 40 10 EECBLO O=C1CNc2nc[nH+]c(N3CC=C(c4c[nH]c5ncccc45)CC3)c2N1 ZINC000041124006 463468407 /nfs/dbraw/zinc/46/84/07/463468407.db2.gz OKKSYALFALDSGS-UHFFFAOYSA-N 1 2 347.382 2.011 40 10 EECBLO CCC(=O)N1N=C2[C@H]([C@@H]1c1ccc(N(C)C)cc1)[NH+]1CCC2CC1 ZINC000019498383 463017815 /nfs/dbraw/zinc/01/78/15/463017815.db2.gz WJARXORPHUSHDW-RBUKOAKNSA-N 1 2 326.444 2.496 40 10 EECBLO CCNc1nc(NNC(=S)Nc2ccccc2)nc(NCC)[nH+]1 ZINC000073667113 203270044 /nfs/dbraw/zinc/27/00/44/203270044.db2.gz YFBCKWJFISGJMI-UHFFFAOYSA-N 1 2 332.437 2.049 40 10 EECBLO O=[N+]([O-])c1ccc(O)c(C[NH2+][C@@H](Cn2cncn2)c2ccccc2)c1 ZINC000077404545 202392618 /nfs/dbraw/zinc/39/26/18/202392618.db2.gz AAJIUKPGXKPSAG-INIZCTEOSA-N 1 2 339.355 2.423 40 10 EECBLO Nc1ccc(C[N@H+](Cc2ccccc2)[C@H]2CCS(=O)(=O)C2)cc1 ZINC000575422882 468143284 /nfs/dbraw/zinc/14/32/84/468143284.db2.gz XKEFOBKRFURYQA-SFHVURJKSA-N 1 2 330.453 2.458 40 10 EECBLO Nc1ccc(C[N@@H+](Cc2ccccc2)[C@H]2CCS(=O)(=O)C2)cc1 ZINC000575422882 468143289 /nfs/dbraw/zinc/14/32/89/468143289.db2.gz XKEFOBKRFURYQA-SFHVURJKSA-N 1 2 330.453 2.458 40 10 EECBLO Nc1ccc(C[N@H+](Cc2ccccc2)[C@@H]2CCS(=O)(=O)C2)cc1 ZINC000575422876 468143503 /nfs/dbraw/zinc/14/35/03/468143503.db2.gz XKEFOBKRFURYQA-GOSISDBHSA-N 1 2 330.453 2.458 40 10 EECBLO Nc1ccc(C[N@@H+](Cc2ccccc2)[C@@H]2CCS(=O)(=O)C2)cc1 ZINC000575422876 468143508 /nfs/dbraw/zinc/14/35/08/468143508.db2.gz XKEFOBKRFURYQA-GOSISDBHSA-N 1 2 330.453 2.458 40 10 EECBLO O=c1c(O)coc(CO)c1[C@@H](Nc1cccc[nH+]1)c1ccccc1O ZINC000020494702 212140747 /nfs/dbraw/zinc/14/07/47/212140747.db2.gz LWUBVLYIBYITIY-KRWDZBQOSA-N 1 2 340.335 2.140 40 10 EECBLO COc1ccccc1N1CC[NH+](CC(=O)Nc2ccc(N)cc2)CC1 ZINC000057615685 132803260 /nfs/dbraw/zinc/80/32/60/132803260.db2.gz GTJOUSTYUSDOET-UHFFFAOYSA-N 1 2 340.427 2.038 40 10 EECBLO S=C(NCc1ccc(N2CCOCC2)cc1)Nc1cc[nH+]cc1 ZINC000225422465 464158095 /nfs/dbraw/zinc/15/80/95/464158095.db2.gz JGANQRNWRVHACQ-UHFFFAOYSA-N 1 2 328.441 2.405 40 10 EECBLO CCNc1nc(NNC(=S)Nc2ccccc2C)nc(NCC)[nH+]1 ZINC000001100631 462578065 /nfs/dbraw/zinc/57/80/65/462578065.db2.gz NMEOQDDJZLDQHO-UHFFFAOYSA-N 1 2 346.464 2.357 40 10 EECBLO COc1ccc(N2CC[NH+]([C@@H](C)c3nnnn3C(C)(C)C)CC2)cc1 ZINC000057613959 463503569 /nfs/dbraw/zinc/50/35/69/463503569.db2.gz SLJSKWGRYVAZBT-AWEZNQCLSA-N 1 2 344.463 2.320 40 10 EECBLO Cc1[nH]c(=O)[nH]c(=O)c1C[N@H+](C)Cc1cc(Cl)cc(Cl)c1O ZINC000001686480 462585258 /nfs/dbraw/zinc/58/52/58/462585258.db2.gz PKDUMHGJDDHOCT-UHFFFAOYSA-N 1 2 344.198 2.016 40 10 EECBLO COc1ccc(N2CC[NH+](CC(=O)N3CCC(C)CC3)CC2)cc1 ZINC000057579764 463502227 /nfs/dbraw/zinc/50/22/27/463502227.db2.gz KZYMATYLUODFAA-UHFFFAOYSA-N 1 2 331.460 2.076 40 10 EECBLO COc1ccc([NH+]2CCC(NC(=O)c3c(C)nn(C)c3C)CC2)cc1 ZINC000078979569 217162299 /nfs/dbraw/zinc/16/22/99/217162299.db2.gz PTUSSHVWXGLMBR-UHFFFAOYSA-N 1 2 342.443 2.444 40 10 EECBLO COc1ccc(N2CC[NH+]([C@H](C)c3nnnn3C(C)(C)C)CC2)cc1 ZINC000057613962 463503445 /nfs/dbraw/zinc/50/34/45/463503445.db2.gz SLJSKWGRYVAZBT-CQSZACIVSA-N 1 2 344.463 2.320 40 10 EECBLO CC[NH+]1CCN(C2=NC(=O)/C(=C/c3cccc(OC)c3)S2)CC1 ZINC000019842401 212075049 /nfs/dbraw/zinc/07/50/49/212075049.db2.gz PHIIWAOWXIUNPB-QINSGFPZSA-N 1 2 331.441 2.303 40 10 EECBLO CCC(=O)N1N=C2[C@H]([C@H]1c1ccc(N(C)C)cc1)[NH+]1CCC2CC1 ZINC000019498385 281945170 /nfs/dbraw/zinc/94/51/70/281945170.db2.gz WJARXORPHUSHDW-RTBURBONSA-N 1 2 326.444 2.496 40 10 EECBLO CN(C)c1ccc(C[N@@H+]2C[C@H](O)C[C@H]2c2nc(C3CC3)no2)cc1 ZINC000015674783 462959714 /nfs/dbraw/zinc/95/97/14/462959714.db2.gz SNCZMSPLEGAWJU-CVEARBPZSA-N 1 2 328.416 2.321 40 10 biogenic,in-vitro EECBLO CN(C)c1ccc(C[N@H+]2C[C@H](O)C[C@H]2c2nc(C3CC3)no2)cc1 ZINC000015674783 462959717 /nfs/dbraw/zinc/95/97/17/462959717.db2.gz SNCZMSPLEGAWJU-CVEARBPZSA-N 1 2 328.416 2.321 40 10 biogenic,in-vitro EECBLO CC[C@H]([NH2+]CCNS(C)(=O)=O)c1ccc(Cl)c(Cl)c1O ZINC000155342422 462877411 /nfs/dbraw/zinc/87/74/11/462877411.db2.gz CLKKOAQDXQFEMF-JTQLQIEISA-N 1 2 341.260 2.289 40 10 EECBLO COc1ccc([NH+]2CCC(N(C)C(=O)c3cnn(C)c3)CC2)cc1 ZINC000079335663 217209924 /nfs/dbraw/zinc/20/99/24/217209924.db2.gz KSCZOFMZELNPDW-UHFFFAOYSA-N 1 2 328.416 2.170 40 10 EECBLO COc1cc(Br)c(N2CC[NH+](C)CC2)c([N+](=O)[O-])c1 ZINC000045886104 277366823 /nfs/dbraw/zinc/36/68/23/277366823.db2.gz ICQIWMILSHBDHG-UHFFFAOYSA-N 1 2 330.182 2.118 40 10 EECBLO CCC(=O)N1N=C2[C@@H]([C@H]1c1ccc(N(C)C)cc1)[NH+]1CCC2CC1 ZINC000019498384 281944456 /nfs/dbraw/zinc/94/44/56/281944456.db2.gz WJARXORPHUSHDW-MOPGFXCFSA-N 1 2 326.444 2.496 40 10 EECBLO CC[C@@H]([NH2+]CCNS(C)(=O)=O)c1ccc(Cl)c(Cl)c1O ZINC000155342502 462877005 /nfs/dbraw/zinc/87/70/05/462877005.db2.gz CLKKOAQDXQFEMF-SNVBAGLBSA-N 1 2 341.260 2.289 40 10 EECBLO