smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C=CCNc1nc(N2CCC([NH2+]CC3c4ccccc4Oc4ccccc43)CC2)nc(NCC=C)[nH+]1 ZINC000013650741 562981446 /nfs/dbraw/zinc/98/14/46/562981446.db2.gz WEHWCLCAUJBXLQ-UHFFFAOYSA-N 2 1 483.620 4.564 1 30 JJEFMP C=CCNc1nc(NCC=C)[nH+]c(N2CCC([NH2+]CC3c4ccccc4Oc4ccccc43)CC2)n1 ZINC000013650741 562981447 /nfs/dbraw/zinc/98/14/47/562981447.db2.gz WEHWCLCAUJBXLQ-UHFFFAOYSA-N 2 1 483.620 4.564 1 30 JJEFMP CNC(=[NH2+])c1cccc([C@@H]2Oc3ccccc3N(CCCCC[N@@H+]3[C@H](C)CCC[C@@H]3C)C2=O)c1 ZINC000013834506 563001100 /nfs/dbraw/zinc/00/11/00/563001100.db2.gz ULAGMSSZKBSTNR-UZINWLIJSA-N 2 1 462.638 4.922 1 30 JJEFMP CCNC(=[NH2+])Nc1nc2nc(NCCC[NH+](CC)CC)ncc2cc1-c1c(Cl)cccc1Cl ZINC000013862925 563003131 /nfs/dbraw/zinc/00/31/31/563003131.db2.gz WQCJZQKFYNKIOG-UHFFFAOYSA-N 2 1 489.455 4.698 1 30 JJEFMP C[NH+](C)CCNc1cccc(C(=O)/C=C/c2ccc(-c3ccccc3)cc2N2CC[NH+](C)CC2)c1 ZINC000028466449 563065056 /nfs/dbraw/zinc/06/50/56/563065056.db2.gz VHRWMGCFENRRFH-CCEZHUSRSA-N 2 1 468.645 4.975 1 30 JJEFMP COc1ccc([C@H]2C[N@@H+](C)Cc3cc(OCCC[NH+]4CCN(c5ccc(C#N)cc5)CC4)ccc32)cc1 ZINC000028818135 563080080 /nfs/dbraw/zinc/08/00/80/563080080.db2.gz LTHPEUUEWQVVRQ-WJOKGBTCSA-N 2 1 496.655 4.735 1 30 JJEFMP CCOC(=O)C1=C(c2ccccc2)c2ccc(OCC[N@@H+](C)C3CCCCC3)cc2C1[N+](C)=O ZINC000101141158 581098731 /nfs/dbraw/zinc/09/87/31/581098731.db2.gz XUIDXHPWCWANDZ-KDJFERLWSA-N 2 1 462.590 4.638 1 30 JJEFMP C=CCNc1nc(N2CCC([NH2+]CC3c4ccccc4C=Cc4ccccc43)CC2)nc(NCC=C)[nH+]1 ZINC000013650743 562981392 /nfs/dbraw/zinc/98/13/92/562981392.db2.gz WOYQABVNGVAKGE-UHFFFAOYSA-N 2 1 493.659 4.942 1 30 JJEFMP C=CCNc1nc(NCC=C)[nH+]c(N2CCC([NH2+]CC3c4ccccc4C=Cc4ccccc43)CC2)n1 ZINC000013650743 562981393 /nfs/dbraw/zinc/98/13/93/562981393.db2.gz WOYQABVNGVAKGE-UHFFFAOYSA-N 2 1 493.659 4.942 1 30 JJEFMP C=CCNc1nc(N2CCC([NH2+]CC3c4ccccc4CCc4ccccc43)CC2)nc(NCC=C)[nH+]1 ZINC000013650739 562981310 /nfs/dbraw/zinc/98/13/10/562981310.db2.gz IVBRGFHKVUKHLT-UHFFFAOYSA-N 2 1 495.675 4.557 1 30 JJEFMP C=CCNc1nc(NCC=C)[nH+]c(N2CCC([NH2+]CC3c4ccccc4CCc4ccccc43)CC2)n1 ZINC000013650739 562981312 /nfs/dbraw/zinc/98/13/12/562981312.db2.gz IVBRGFHKVUKHLT-UHFFFAOYSA-N 2 1 495.675 4.557 1 30 JJEFMP C[NH+](C)CCNc1cccc(C(=O)/C=C/c2cc(-c3ccccc3)cc(N3CC[NH+](C)CC3)c2)c1 ZINC000028475614 563065890 /nfs/dbraw/zinc/06/58/90/563065890.db2.gz MRGWJPVHKSCROJ-OUKQBFOZSA-N 2 1 468.645 4.975 1 30 JJEFMP CC[NH+](CC)CCC[C@H](C)NC(=[NH2+])NC(=O)c1cccc(F)c1CCc1ccccc1Cl ZINC000040563792 563145298 /nfs/dbraw/zinc/14/52/98/563145298.db2.gz KZHZOQHFZWDJBS-SFHVURJKSA-N 2 1 461.025 4.819 1 30 JJEFMP C=CCNc1nc(N2CCC([NH2+]C3c4ccccc4CCc4ccccc43)CC2)nc(NCC=C)[nH+]1 ZINC000013650738 562981320 /nfs/dbraw/zinc/98/13/20/562981320.db2.gz UDFNASCXFITTGE-UHFFFAOYSA-N 2 1 481.648 4.514 1 30 JJEFMP C=CCNc1nc(N2CCC([N@H+](C)CC(c3ccccc3)c3ccccc3)CC2)nc(NCC=C)[nH+]1 ZINC000013650732 562981347 /nfs/dbraw/zinc/98/13/47/562981347.db2.gz JITLJVSXNQMZIW-UHFFFAOYSA-N 2 1 483.664 4.800 1 30 JJEFMP C=CCNc1nc(N2CCC([N@@H+](C)CC(c3ccccc3)c3ccccc3)CC2)nc(NCC=C)[nH+]1 ZINC000013650732 562981349 /nfs/dbraw/zinc/98/13/49/562981349.db2.gz JITLJVSXNQMZIW-UHFFFAOYSA-N 2 1 483.664 4.800 1 30 JJEFMP C=CCNc1nc(NCC=C)[nH+]c(N2CCC([N@H+](C)CC(c3ccccc3)c3ccccc3)CC2)n1 ZINC000013650732 562981351 /nfs/dbraw/zinc/98/13/51/562981351.db2.gz JITLJVSXNQMZIW-UHFFFAOYSA-N 2 1 483.664 4.800 1 30 JJEFMP C=CCNc1nc(NCC=C)[nH+]c(N2CCC([N@@H+](C)CC(c3ccccc3)c3ccccc3)CC2)n1 ZINC000013650732 562981352 /nfs/dbraw/zinc/98/13/52/562981352.db2.gz JITLJVSXNQMZIW-UHFFFAOYSA-N 2 1 483.664 4.800 1 30 JJEFMP C=CCNc1nc(N2CCC([NH2+]CCC(c3ccccc3)c3ccccc3)CC2)nc(NCC=C)[nH+]1 ZINC000013650730 562981368 /nfs/dbraw/zinc/98/13/68/562981368.db2.gz HWTZMUYFTHNFGA-UHFFFAOYSA-N 2 1 483.664 4.848 1 30 JJEFMP C=CCNc1nc(NCC=C)[nH+]c(N2CCC([NH2+]CCC(c3ccccc3)c3ccccc3)CC2)n1 ZINC000013650730 562981369 /nfs/dbraw/zinc/98/13/69/562981369.db2.gz HWTZMUYFTHNFGA-UHFFFAOYSA-N 2 1 483.664 4.848 1 30 JJEFMP C[C@@H]1C[C@]2(C)C(=NCCC[NH2+]CCCC[NH2+]CCC[NH3+])Nc3ccccc3[C@@H]2N(C)c2ccccc21 ZINC000028567073 563069773 /nfs/dbraw/zinc/06/97/73/563069773.db2.gz HDCSRUUKMLAMTD-SLTKKEMYSA-N 3 1 490.740 4.900 1 30 JJEFMP CC[NH+](CC)CC(=O)Nc1nc2cc3nc(NC(=O)C[NH+](CC)CC)sc3c([N+](=O)[O-])c2s1 ZINC000027182953 563040738 /nfs/dbraw/zinc/04/07/38/563040738.db2.gz UFVRRPZKUSRMFO-UHFFFAOYSA-N 2 1 493.615 4.674 1 30 JJEFMP CC(C)NC(=[NH2+])c1ccc2[nH]c(-c3ccc(-c4nc5ccc(C(=[NH2+])NC(C)C)cc5[nH]4)o3)nc2c1 ZINC000027304354 563042421 /nfs/dbraw/zinc/04/24/21/563042421.db2.gz QBTZTHREQLHETG-UHFFFAOYSA-N 2 1 468.565 4.594 1 30 JJEFMP CCc1[nH+]ccn1CCc1ccc(Nc2ncc(C#N)c(-c3ccc(C(C)(C)[NH3+])cc3)n2)cc1 ZINC000028819681 563080549 /nfs/dbraw/zinc/08/05/49/563080549.db2.gz MZMVWIRLRMOWQJ-UHFFFAOYSA-N 2 1 451.578 4.954 1 30 JJEFMP C=CCNc1nc(N2CCC([NH2+][C@H]3CC4c5ccccc5C3c3ccccc34)CC2)nc(NCC=C)[nH+]1 ZINC000013650758 562981412 /nfs/dbraw/zinc/98/14/12/562981412.db2.gz NOJWOPMKNCYWFK-QLLQDVQFSA-N 2 1 493.659 4.676 1 30 JJEFMP C=CCNc1nc(NCC=C)[nH+]c(N2CCC([NH2+][C@H]3CC4c5ccccc5C3c3ccccc34)CC2)n1 ZINC000013650758 562981413 /nfs/dbraw/zinc/98/14/13/562981413.db2.gz NOJWOPMKNCYWFK-QLLQDVQFSA-N 2 1 493.659 4.676 1 30 JJEFMP C=CCNc1nc(N2CCC([NH2+][C@@H](c3ccccc3)c3ccc(F)cc3)CC2)nc(NCC=C)[nH+]1 ZINC000013650724 562981454 /nfs/dbraw/zinc/98/14/54/562981454.db2.gz CGEOPXSKCYZBCZ-DEOSSOPVSA-N 2 1 473.600 4.555 1 30 JJEFMP COc1ccc([C@@H]2C[N@@H+](C)Cc3cc(OCCC[NH+]4CCN(c5ccc(C#N)cc5)CC4)ccc32)cc1 ZINC000028818133 563079985 /nfs/dbraw/zinc/07/99/85/563079985.db2.gz LTHPEUUEWQVVRQ-HKBQPEDESA-N 2 1 496.655 4.735 1 30 JJEFMP COc1cc(C=CC(O)=CC(=O)CCCCCCC2CC[NH2+]CC2)c(Cc2ccc(N)[nH+]c2)cc1O ZINC000085630699 560068083 /nfs/dbraw/zinc/06/80/83/560068083.db2.gz FDCHLFYEANVQMQ-MDZDMXLPSA-N 2 1 493.648 4.851 1 30 biogenic,in-vitro JJEFMP C[NH+](C)CCNc1cccc(C(=O)/C=C/c2cc(-c3ccccc3)ccc2N2CC[NH+](C)CC2)c1 ZINC000028474145 563065835 /nfs/dbraw/zinc/06/58/35/563065835.db2.gz MQYLOFVRIAPQLT-FYWRMAATSA-N 2 1 468.645 4.975 1 30 JJEFMP C[NH+](C)CCNc1cccc(C(=O)/C=C/c2cc(N3CC[NH+](C)CC3)ccc2-c2ccccc2)c1 ZINC000028477434 563066090 /nfs/dbraw/zinc/06/60/90/563066090.db2.gz VHUYQQYCNDRNGR-NTCAYCPXSA-N 2 1 468.645 4.975 1 30 JJEFMP C=C[C@H]1C[NH+]2CC[C@]3(c4ccc(O)cc4NC3=O)[C@@H]2C[C@@H]1C[C@H]1c2[nH]c3ccccc3c2CC[N@H+]1C ZINC000031501108 563108394 /nfs/dbraw/zinc/10/83/94/563108394.db2.gz YAXAQXBFDAJGGS-OOPXJOFBSA-N 2 1 482.628 4.579 1 30 JJEFMP C=C[C@H]1C[NH+]2CC[C@]3(c4ccc(O)cc4NC3=O)[C@@H]2C[C@@H]1C[C@H]1c2[nH]c3ccccc3c2CC[N@@H+]1C ZINC000031501108 563108396 /nfs/dbraw/zinc/10/83/96/563108396.db2.gz YAXAQXBFDAJGGS-OOPXJOFBSA-N 2 1 482.628 4.579 1 30 JJEFMP C=C[C@H]1C[N@H+]2CC[C@]3(c4ccc(O)cc4NC3=O)[C@@H]2C[C@@H]1C[C@H]1c2[nH]c3ccccc3c2CC[NH+]1C ZINC000031501108 563108398 /nfs/dbraw/zinc/10/83/98/563108398.db2.gz YAXAQXBFDAJGGS-OOPXJOFBSA-N 2 1 482.628 4.579 1 30 JJEFMP C=C[C@H]1C[N@@H+]2CC[C@]3(c4ccc(O)cc4NC3=O)[C@@H]2C[C@@H]1C[C@H]1c2[nH]c3ccccc3c2CC[NH+]1C ZINC000031501108 563108399 /nfs/dbraw/zinc/10/83/99/563108399.db2.gz YAXAQXBFDAJGGS-OOPXJOFBSA-N 2 1 482.628 4.579 1 30 JJEFMP C=CCNc1nc(N2CCC(C[NH2+]C3c4ccccc4CCc4ccccc43)CC2)nc(NCC=C)[nH+]1 ZINC000013650771 562981569 /nfs/dbraw/zinc/98/15/69/562981569.db2.gz QCWQBZBYJRJPRU-UHFFFAOYSA-N 2 1 495.675 4.762 1 30 JJEFMP C=CCNc1nc(NCC=C)[nH+]c(N2CCC(C[NH2+]C3c4ccccc4CCc4ccccc43)CC2)n1 ZINC000013650771 562981570 /nfs/dbraw/zinc/98/15/70/562981570.db2.gz QCWQBZBYJRJPRU-UHFFFAOYSA-N 2 1 495.675 4.762 1 30 JJEFMP CC[NH+](CC)CCC[C@@H](C)NC(=[NH2+])NC(=O)c1cccc(F)c1CCc1ccccc1Cl ZINC000040563789 563145288 /nfs/dbraw/zinc/14/52/88/563145288.db2.gz KZHZOQHFZWDJBS-GOSISDBHSA-N 2 1 461.025 4.819 1 30 JJEFMP C=CCNc1nc(N2CCC([NH2+][C@H](c3ccccc3)c3ccc(F)cc3)CC2)nc(NCC=C)[nH+]1 ZINC000013650725 562981474 /nfs/dbraw/zinc/98/14/74/562981474.db2.gz CGEOPXSKCYZBCZ-XMMPIXPASA-N 2 1 473.600 4.555 1 30 JJEFMP C=CCNc1nc(N2CCC([NH2+][C@@H]3CC4c5ccccc5C3c3ccccc34)CC2)nc(NCC=C)[nH+]1 ZINC000013650757 562981459 /nfs/dbraw/zinc/98/14/59/562981459.db2.gz NOJWOPMKNCYWFK-WTGGTCQISA-N 2 1 493.659 4.676 1 30 JJEFMP C=CCNc1nc(NCC=C)[nH+]c(N2CCC([NH2+][C@@H]3CC4c5ccccc5C3c3ccccc34)CC2)n1 ZINC000013650757 562981460 /nfs/dbraw/zinc/98/14/60/562981460.db2.gz NOJWOPMKNCYWFK-WTGGTCQISA-N 2 1 493.659 4.676 1 30 JJEFMP C[C@H]1C[C@]2(C)C(=NCCC[NH2+]CCCC[NH2+]CCC[NH3+])Nc3ccccc3[C@@H]2N(C)c2ccccc21 ZINC000028567075 563069780 /nfs/dbraw/zinc/06/97/80/563069780.db2.gz HDCSRUUKMLAMTD-TVHSXNCYSA-N 3 1 490.740 4.900 1 30 JJEFMP C=CCNc1nc(N2CCC([NH2+]C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)nc(NCC=C)[nH+]1 ZINC000013650723 562981302 /nfs/dbraw/zinc/98/13/02/562981302.db2.gz FDIQDRZOZNRDHI-UHFFFAOYSA-N 2 1 491.590 4.694 1 30 JJEFMP CNC(=[NH2+])c1cccc([C@H]2Oc3ccccc3N(CCCCC[N@@H+]3[C@H](C)CCC[C@@H]3C)C2=O)c1 ZINC000013834507 563001034 /nfs/dbraw/zinc/00/10/34/563001034.db2.gz ULAGMSSZKBSTNR-YZIHRLCOSA-N 2 1 462.638 4.922 1 30 JJEFMP