smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name [NH3+]Cc1ccccc1C[N@H+](Cc1nc2ccccc2[nH]1)[C@H]1CCCc2cccnc21 ZINC000049071506 205125611 /nfs/dbraw/zinc/12/56/11/205125611.db2.gz KOUKIXMZFKLIHI-QHCPKHFHSA-N 2 2 397.526 4.496 1 0 GIAFLP [NH3+]Cc1ccccc1C[N@@H+](Cc1nc2ccccc2[nH]1)[C@H]1CCCc2cccnc21 ZINC000049071506 205125615 /nfs/dbraw/zinc/12/56/15/205125615.db2.gz KOUKIXMZFKLIHI-QHCPKHFHSA-N 2 2 397.526 4.496 1 0 GIAFLP CC(C)[NH+](CCNC(=O)c1ccc(Cc2[nH]c3ccccc3[nH+]2)cc1)C(C)C ZINC000008584320 204280572 /nfs/dbraw/zinc/28/05/72/204280572.db2.gz GDVBNPMONWFRLR-UHFFFAOYSA-N 2 2 378.520 4.002 1 0 GIAFLP Cc1[nH+]c2ccccc2n1-c1ccc(C(=O)N(C)[C@@H]2CC[N@@H+](C3CCC3)C2)cc1 ZINC000072122668 205307138 /nfs/dbraw/zinc/30/71/38/205307138.db2.gz DNXMXCCCVCPJES-OAQYLSRUSA-N 2 2 388.515 4.033 1 0 GIAFLP Cc1[nH+]c2ccccc2n1-c1ccc(C(=O)N(C)[C@@H]2CC[N@H+](C3CCC3)C2)cc1 ZINC000072122668 205307143 /nfs/dbraw/zinc/30/71/43/205307143.db2.gz DNXMXCCCVCPJES-OAQYLSRUSA-N 2 2 388.515 4.033 1 0 GIAFLP Cc1[nH+]c2ccccc2n1-c1ccc(C(=O)N[C@@H]2CC[N@@H+](C3CCCC3)C2)cc1 ZINC000072126069 205307796 /nfs/dbraw/zinc/30/77/96/205307796.db2.gz KEKBUHHPINWJRM-LJQANCHMSA-N 2 2 388.515 4.081 1 0 GIAFLP Cc1[nH+]c2ccccc2n1-c1ccc(C(=O)N[C@@H]2CC[N@H+](C3CCCC3)C2)cc1 ZINC000072126069 205307799 /nfs/dbraw/zinc/30/77/99/205307799.db2.gz KEKBUHHPINWJRM-LJQANCHMSA-N 2 2 388.515 4.081 1 0 GIAFLP CC(C)NC(=[NH2+])c1ccc(-c2cc3cc(C(=[NH2+])NC(C)C)cc(O)c3o2)c(O)c1 ZINC000040937095 205076107 /nfs/dbraw/zinc/07/61/07/205076107.db2.gz FBMXNNIGIUGFEF-UHFFFAOYSA-N 2 2 394.475 4.158 1 0 GIAFLP C[N@H+](Cc1nc2ccccc2n1CCCCC[NH3+])[C@H]1CCCc2cccnc21 ZINC000045323765 205096018 /nfs/dbraw/zinc/09/60/18/205096018.db2.gz HYADPBAFAIELQN-NRFANRHFSA-N 2 2 377.536 4.070 1 0 GIAFLP C[N@@H+](Cc1nc2ccccc2n1CCCCC[NH3+])[C@H]1CCCc2cccnc21 ZINC000045323765 205096022 /nfs/dbraw/zinc/09/60/22/205096022.db2.gz HYADPBAFAIELQN-NRFANRHFSA-N 2 2 377.536 4.070 1 0 GIAFLP COC(=O)c1ccc(C[NH+]2CCC([NH2+][C@@H]3C[C@H]4CC[C@]3(C)C4(C)C)CC2)cc1 ZINC000040845258 205072996 /nfs/dbraw/zinc/07/29/96/205072996.db2.gz OQLGXTGOHZHUPV-ZYKOEDHHSA-N 2 2 384.564 4.242 1 0 GIAFLP Cc1cc2[nH]c(C3CC[NH+](C[C@H]4COc5ccccc5O4)CC3)[nH+]c2cc1C ZINC000004967396 204097140 /nfs/dbraw/zinc/09/71/40/204097140.db2.gz AFVPSEWUXQUXPL-SFHVURJKSA-N 2 2 377.488 4.199 3 0 GIAFLP COc1cc(Cl)cc(C[N@@H+]2CC[C@]3(C2)CCC[NH+](CC2CC2)C3)c1OC ZINC000039515548 205041518 /nfs/dbraw/zinc/04/15/18/205041518.db2.gz JIVPPSKDZUVJRA-OAQYLSRUSA-N 2 2 378.944 4.055 1 0 GIAFLP COc1cc(Cl)cc(C[N@H+]2CC[C@]3(C2)CCC[NH+](CC2CC2)C3)c1OC ZINC000039515548 205041522 /nfs/dbraw/zinc/04/15/22/205041522.db2.gz JIVPPSKDZUVJRA-OAQYLSRUSA-N 2 2 378.944 4.055 1 0 GIAFLP COc1cc(Cl)cc(C[NH+]2CC[C@]3(C2)CCC[N@H+](CC2CC2)C3)c1OC ZINC000039515548 205041526 /nfs/dbraw/zinc/04/15/26/205041526.db2.gz JIVPPSKDZUVJRA-OAQYLSRUSA-N 2 2 378.944 4.055 1 0 GIAFLP COc1cc(Cl)cc(C[NH+]2CC[C@]3(C2)CCC[N@@H+](CC2CC2)C3)c1OC ZINC000039515548 205041530 /nfs/dbraw/zinc/04/15/30/205041530.db2.gz JIVPPSKDZUVJRA-OAQYLSRUSA-N 2 2 378.944 4.055 1 0 GIAFLP C[NH2+]CC[NH+]1CCC(c2cc3[nH]c(-c4ccc(F)cc4OC)nc3c(C)c2)CC1 ZINC000045288480 205094310 /nfs/dbraw/zinc/09/43/10/205094310.db2.gz GBMDFYLUPGWOCT-UHFFFAOYSA-N 2 2 396.510 4.085 1 0 GIAFLP C[N@H+](Cc1nc2ccccc2n1C1CC[NH+](C)CC1)[C@@H]1CCCc2cccnc21 ZINC000035950934 205000222 /nfs/dbraw/zinc/00/02/22/205000222.db2.gz FFROZRURSWKTSQ-JOCHJYFZSA-N 2 2 389.547 4.207 1 0 GIAFLP C[N@@H+](Cc1nc2ccccc2n1C1CC[NH+](C)CC1)[C@@H]1CCCc2cccnc21 ZINC000035950934 205000226 /nfs/dbraw/zinc/00/02/26/205000226.db2.gz FFROZRURSWKTSQ-JOCHJYFZSA-N 2 2 389.547 4.207 1 0 GIAFLP CC(C)[NH+](CC[C@@]1(c2ccccc2Cl)C(=O)NC[N@H+]2CCCC[C@H]21)C(C)C ZINC000028265013 207339321 /nfs/dbraw/zinc/33/93/21/207339321.db2.gz DMEITOFFTBHYHV-UNMCSNQZSA-N 2 2 391.987 4.029 1 0 GIAFLP CC(C)[NH+](CC[C@@]1(c2ccccc2Cl)C(=O)NC[N@@H+]2CCCC[C@H]21)C(C)C ZINC000028265013 207339324 /nfs/dbraw/zinc/33/93/24/207339324.db2.gz DMEITOFFTBHYHV-UNMCSNQZSA-N 2 2 391.987 4.029 1 0 GIAFLP c1[nH]c2nc[nH+]c(N3CC4(CC[NH2+]CC4)c4ccccc43)c2c1Cc1ccccc1 ZINC000029047366 207352683 /nfs/dbraw/zinc/35/26/83/207352683.db2.gz OVOMREJCQLCUHL-UHFFFAOYSA-N 2 2 395.510 4.322 1 0 GIAFLP CC(C)[NH+](CC[C@]1(c2ccccc2Cl)C(=O)NC[N@H+]2CCCC[C@H]21)C(C)C ZINC000028265008 207338849 /nfs/dbraw/zinc/33/88/49/207338849.db2.gz DMEITOFFTBHYHV-RBBKRZOGSA-N 2 2 391.987 4.029 1 0 GIAFLP CC(C)[NH+](CC[C@]1(c2ccccc2Cl)C(=O)NC[N@@H+]2CCCC[C@H]21)C(C)C ZINC000028265008 207338851 /nfs/dbraw/zinc/33/88/51/207338851.db2.gz DMEITOFFTBHYHV-RBBKRZOGSA-N 2 2 391.987 4.029 1 0 GIAFLP C[NH+](C)CCC[NH2+]Cc1nccc2c3ccccc3n(Cc3ccc(F)cc3)c21 ZINC000072118241 207972453 /nfs/dbraw/zinc/97/24/53/207972453.db2.gz QVXQXYLNMJZGBV-UHFFFAOYSA-N 2 2 390.506 4.418 1 0 GIAFLP COc1ccc([C@@H]([NH3+])[C@@H]([NH3+])c2c(Cl)cc(OC)cc2Cl)c(Cl)c1 ZINC000022931051 207265484 /nfs/dbraw/zinc/26/54/84/207265484.db2.gz VTAKBMQYRCVUKQ-CVEARBPZSA-N 2 2 375.683 4.364 1 0 GIAFLP Clc1cccc(N2CC[NH+](CCCCNc3cccc[nH+]3)CC2)c1Cl ZINC000058582822 581095157 /nfs/dbraw/zinc/09/51/57/581095157.db2.gz HGJYUXFMUSKRHL-UHFFFAOYSA-N 2 2 379.335 4.403 1 0 GIAFLP C=C1[NH2+]C(=C)C(C(=O)OCC)C(c2cccc(-n3cc[nH+]c3)c2)C1C(=O)OCC ZINC000000597414 209250255 /nfs/dbraw/zinc/25/02/55/209250255.db2.gz SCKCGIGTXSIKIU-QOJBNDRUSA-N 2 2 395.459 4.074 1 0 GIAFLP C=C1[NH2+]C(=C)C(C(=O)OCC)C(c2cccc(-n3cc[nH+]c3)c2)C1C(=O)OCC ZINC000100035906 211382865 /nfs/dbraw/zinc/38/28/65/211382865.db2.gz SCKCGIGTXSIKIU-ASBZNUFUSA-N 2 2 395.459 4.074 1 0 GIAFLP Cc1cc(-c2c(-c3ccc(F)cc3)ncn2CCC[NH+]2CCOCC2)cc(C)[nH+]1 ZINC000013759012 210087991 /nfs/dbraw/zinc/08/79/91/210087991.db2.gz RPGNTCCOEVQWIP-UHFFFAOYSA-N 2 2 394.494 4.090 1 0 GIAFLP C=C1[NH2+]C(=C)C(C(=O)OCC)C(c2ccc(-n3cc[nH+]c3)cc2)C1C(=O)OCC ZINC000100035722 211382687 /nfs/dbraw/zinc/38/26/87/211382687.db2.gz CRNIOQZXORLTLC-QOJBNDRUSA-N 2 2 395.459 4.074 1 0 GIAFLP CC(C)NC(=[NH2+])c1ccc(-c2cc3cc(C(=[NH2+])NC(C)C)cc(O)c3o2)cc1 ZINC000040420404 221922967 /nfs/dbraw/zinc/92/29/67/221922967.db2.gz AMHFFXGLHXLFPT-UHFFFAOYSA-N 2 2 378.476 4.452 1 0 GIAFLP C[NH+]1CCN(c2ccc(Nc3cc[nH+]c4ccc(Br)cc34)cc2)CC1 ZINC000058638751 136155531 /nfs/dbraw/zinc/15/55/31/136155531.db2.gz CGCYZGLZJSUFMP-UHFFFAOYSA-N 2 2 397.320 4.493 1 0 GIAFLP [NH2+]=C1NC(=[NH2+])N(c2ccc(Cl)cc2)[C@H](c2ccc(Oc3ccccc3)cc2)N1 ZINC000013559308 221272776 /nfs/dbraw/zinc/27/27/76/221272776.db2.gz SHTBKDRNGQHNDH-LJQANCHMSA-N 2 2 391.862 4.281 1 0 GIAFLP [NH3+]CCCC[N@H+](Cc1nc2ccccc2[nH]1)[C@H](c1ccccc1)c1ccccn1 ZINC000066076845 222136480 /nfs/dbraw/zinc/13/64/80/222136480.db2.gz XIZQCMFNLKHXPC-XMMPIXPASA-N 2 2 385.515 4.288 1 0 GIAFLP [NH3+]CCCC[N@@H+](Cc1nc2ccccc2[nH]1)[C@H](c1ccccc1)c1ccccn1 ZINC000066076845 222136482 /nfs/dbraw/zinc/13/64/82/222136482.db2.gz XIZQCMFNLKHXPC-XMMPIXPASA-N 2 2 385.515 4.288 1 0 GIAFLP CC1=[NH+]c2ccc(Cl)cc2[C@@H](c2ccccc2)N1CC[NH+]1CCN(C)CC1 ZINC000072126014 222209676 /nfs/dbraw/zinc/20/96/76/222209676.db2.gz MKMVBGHBAXVMGI-JOCHJYFZSA-N 2 2 382.939 4.042 1 0 GIAFLP [NH2+]=C1NC(=[NH2+])N(c2cccc(Cl)c2)[C@@H](c2ccc(Oc3ccccc3)cc2)N1 ZINC000013559311 221272998 /nfs/dbraw/zinc/27/29/98/221272998.db2.gz AEUZJUMNQCESKW-IBGZPJMESA-N 2 2 391.862 4.281 1 0 GIAFLP COc1ccccc1N1CC[NH+](CCCCNc2ccc3ccccc3[nH+]2)CC1 ZINC000029135576 581096184 /nfs/dbraw/zinc/09/61/84/581096184.db2.gz SVLOMAHKFFJJIC-UHFFFAOYSA-N 2 2 390.531 4.258 1 0 GIAFLP [NH2+]=C1NC(=[NH2+])N(c2cccc(Cl)c2)[C@@H](c2cccc(Oc3ccccc3)c2)N1 ZINC000013559315 221273560 /nfs/dbraw/zinc/27/35/60/221273560.db2.gz HEARZUMQNUJZRL-IBGZPJMESA-N 2 2 391.862 4.281 1 0 GIAFLP [NH2+]=C1NC(=[NH2+])N(c2cccc(Cl)c2)[C@H](c2cccc(Oc3ccccc3)c2)N1 ZINC000013559314 221272609 /nfs/dbraw/zinc/27/26/09/221272609.db2.gz HEARZUMQNUJZRL-LJQANCHMSA-N 2 2 391.862 4.281 1 0 GIAFLP CC(C)C1=[NH+]CCc2ccc(NC(=O)c3ccc4cc(C(N)=[NH2+])ccc4c3)cc21 ZINC000005962501 581093963 /nfs/dbraw/zinc/09/39/63/581093963.db2.gz XRHANBWAKSYPEN-UHFFFAOYSA-N 2 2 384.483 4.377 1 0 in-vivo GIAFLP