smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name [NH3+]CCNc1ccn2ncc(-c3cccc(-c4[nH]cc[nH+]4)c3)c2n1 ZINC000096938012 185393076 /nfs/dbraw/zinc/39/30/76/185393076.db2.gz YOUWJNBDJLCGGN-UHFFFAOYSA-N 2 2 319.372 2.157 1 0 DEAFLP NC(=[NH2+])c1ccc(-c2cc3cc(C(N)=[NH2+])cc(O)c3o2)c(O)c1 ZINC000040937093 183149394 /nfs/dbraw/zinc/14/93/94/183149394.db2.gz SMUVQLBWYIBURH-UHFFFAOYSA-N 2 2 310.313 2.079 1 0 DEAFLP O=C([C@@H]1C[C@@H]([NH2+]Cc2ccccc2)C[NH2+]1)N1Cc2ccccc2C1 ZINC000040845110 183140746 /nfs/dbraw/zinc/14/07/46/183140746.db2.gz BCZDZAZLTVKVSQ-MOPGFXCFSA-N 2 2 321.424 2.049 1 0 DEAFLP CC(C)([NH3+])CNc1nc(-c2cc[nH+]c(N)c2)cc2cnccc21 ZINC000095561156 185380062 /nfs/dbraw/zinc/38/00/62/185380062.db2.gz WZFQFSZXBRORHS-UHFFFAOYSA-N 2 2 308.389 2.423 1 0 DEAFLP C[NH+]1CCN(c2nc(N)[nH+]c3cc(-c4ccoc4)ccc32)CC1 ZINC000073223159 191294702 /nfs/dbraw/zinc/29/47/02/191294702.db2.gz ZULPGIJFVSVHRG-UHFFFAOYSA-N 2 2 309.373 2.224 1 0 DEAFLP Cc1cccc(NC(=O)C[NH+]2CCN(c3cc[nH+]cc3)CC2)c1 ZINC000028372311 539332024 /nfs/dbraw/zinc/33/20/24/539332024.db2.gz JVUKJJSDYTTXPN-UHFFFAOYSA-N 2 2 310.401 2.151 1 0 DEAFLP c1ccc(C2=[NH+]C[C@H](C[NH+]3CCN(c4ccccc4)CC3)N2)cc1 ZINC000022451171 870075505 /nfs/dbraw/zinc/07/55/05/870075505.db2.gz QRYAMGGRUIKACE-GOSISDBHSA-N 2 2 320.440 2.227 1 0 DEAFLP CCCCc1ccc(-c2nc(C[NH2+]C[C@@H](O)C[NH3+])co2)cc1 ZINC000072182323 191072404 /nfs/dbraw/zinc/07/24/04/191072404.db2.gz MQNVARXTBZGMRI-INIZCTEOSA-N 2 2 303.406 2.093 1 0 DEAFLP C[NH+]1CCN(c2nc(N)[nH+]c3cc(-c4ccco4)ccc32)CC1 ZINC000073223164 191296318 /nfs/dbraw/zinc/29/63/18/191296318.db2.gz ICIGFIHEQAKGAX-UHFFFAOYSA-N 2 2 309.373 2.224 1 0 DEAFLP C=C(c1ccccc1OC[C@H](O)C[NH2+]C(C)C)n1cc[nH+]c1 ZINC000040503753 183084730 /nfs/dbraw/zinc/08/47/30/183084730.db2.gz YBXHNEDYXDOPAQ-OAHLLOKOSA-N 2 2 301.390 2.140 1 0 DEAFLP C=C(c1ccc(Cl)cc1OC[C@@H](O)C[NH2+]C)n1cc[nH+]c1 ZINC000040466125 183072896 /nfs/dbraw/zinc/07/28/96/183072896.db2.gz RGEZDMFGIWAMIX-ZDUSSCGKSA-N 2 2 307.781 2.015 1 0 DEAFLP CC(C)[NH2+]C[C@H](O)COc1ccccc1[C@@H](C)n1cc[nH+]c1 ZINC000040631916 183111640 /nfs/dbraw/zinc/11/16/40/183111640.db2.gz ROCGJTLBFJZWOT-CABCVRRESA-N 2 2 303.406 2.230 1 0 DEAFLP C=C(c1ccccc1OC[C@@H](O)C[NH2+]C(C)C)n1cc[nH+]c1 ZINC000040503751 183084147 /nfs/dbraw/zinc/08/41/47/183084147.db2.gz YBXHNEDYXDOPAQ-HNNXBMFYSA-N 2 2 301.390 2.140 1 0 DEAFLP CC(C)[NH2+]C[C@@H](O)COc1ccccc1[C@@H](C)n1cc[nH+]c1 ZINC000040631918 183112030 /nfs/dbraw/zinc/11/20/30/183112030.db2.gz ROCGJTLBFJZWOT-HUUCEWRRSA-N 2 2 303.406 2.230 1 0 DEAFLP C[NH2+][C@@H]1CCN(c2nc(N)[nH+]c3c2CCCc2ccccc2-3)C1 ZINC000040955910 183151438 /nfs/dbraw/zinc/15/14/38/183151438.db2.gz ZNRXWEGEMFPRJE-CYBMUJFWSA-N 2 2 309.417 2.013 1 0 DEAFLP C=C(c1ccc(Cl)cc1OC[C@H](O)C[NH2+]C)n1cc[nH+]c1 ZINC000040466127 183072563 /nfs/dbraw/zinc/07/25/63/183072563.db2.gz RGEZDMFGIWAMIX-CYBMUJFWSA-N 2 2 307.781 2.015 1 0 DEAFLP NC(=[NH2+])[C@H]1C[N@H+](Cc2ccccc2)CCN1Cc1ccccc1 ZINC000058482408 184119867 /nfs/dbraw/zinc/11/98/67/184119867.db2.gz ISIJLBMFXMIFFH-GOSISDBHSA-N 2 2 308.429 2.309 1 0 DEAFLP NC(=[NH2+])[C@H]1C[N@@H+](Cc2ccccc2)CCN1Cc1ccccc1 ZINC000058482408 184119869 /nfs/dbraw/zinc/11/98/69/184119869.db2.gz ISIJLBMFXMIFFH-GOSISDBHSA-N 2 2 308.429 2.309 1 0 DEAFLP [NH3+]C1CC[NH+](Cc2ccn3ncnc(Nc4ccccc4)c23)CC1 ZINC000066260066 184399254 /nfs/dbraw/zinc/39/92/54/184399254.db2.gz JPKXJWBKGYESKN-UHFFFAOYSA-N 2 2 322.416 2.396 1 0 DEAFLP CC(C)N1CC[N@H+](Cc2ccccc2Cl)C[C@@H]1C1=[NH+]CCN1 ZINC000055906552 184000502 /nfs/dbraw/zinc/00/05/02/184000502.db2.gz OBKIGGDUFSSLNW-MRXNPFEDSA-N 2 2 320.868 2.236 1 0 DEAFLP CC(C)N1CC[N@@H+](Cc2ccccc2Cl)C[C@@H]1C1=[NH+]CCN1 ZINC000055906552 184000504 /nfs/dbraw/zinc/00/05/04/184000504.db2.gz OBKIGGDUFSSLNW-MRXNPFEDSA-N 2 2 320.868 2.236 1 0 DEAFLP [NH3+]C[C@@H]1CO[C@@](CCc2ccc(Cl)cc2)(Cn2cc[nH+]c2)O1 ZINC000040863434 183144603 /nfs/dbraw/zinc/14/46/03/183144603.db2.gz FYTZKICGKGCOFE-HZPDHXFCSA-N 2 2 321.808 2.240 1 0 DEAFLP C[NH2+][C@@H]1CCN(c2nc(N)[nH+]c3c2CCCCc2ccccc2-3)C1 ZINC000040422154 183064708 /nfs/dbraw/zinc/06/47/08/183064708.db2.gz IMUKTYZKCHNGJE-CQSZACIVSA-N 2 2 323.444 2.403 1 0 DEAFLP O=C1Nc2ccccc2[C@@]12C[NH2+][C@@H](C[NH2+]Cc1ccccc1)C2 ZINC000095576339 185380863 /nfs/dbraw/zinc/38/08/63/185380863.db2.gz SPJMWJKOUJIOAD-DNVCBOLYSA-N 2 2 307.397 2.028 1 0 DEAFLP C=C(c1ccccc1OC[C@@H](O)C[NH+]1CCCC1)n1cc[nH+]c1 ZINC000040466784 183072923 /nfs/dbraw/zinc/07/29/23/183072923.db2.gz LKTXWODSKCMTEQ-INIZCTEOSA-N 2 2 313.401 2.238 1 0 DEAFLP O=C([C@@H]1C[C@H]([NH2+]Cc2ccccc2)C[NH2+]1)N1Cc2ccccc2C1 ZINC000040423203 183065266 /nfs/dbraw/zinc/06/52/66/183065266.db2.gz BCZDZAZLTVKVSQ-OALUTQOASA-N 2 2 321.424 2.049 1 0 DEAFLP CC(C)[NH2+]C[C@@H](O)COc1ccccc1[C@H](C)n1cc[nH+]c1 ZINC000040631922 183112055 /nfs/dbraw/zinc/11/20/55/183112055.db2.gz ROCGJTLBFJZWOT-LSDHHAIUSA-N 2 2 303.406 2.230 1 0 DEAFLP COc1ccc2[nH+]c(C)cc(-n3cc(C[NH2+]C4CC4)nn3)c2c1 ZINC000064503857 184298719 /nfs/dbraw/zinc/29/87/19/184298719.db2.gz YICCCPXLCGJJBB-UHFFFAOYSA-N 2 2 309.373 2.385 1 0 DEAFLP Nc1[nH+]cnc2c1c(-c1ccccc1)nn2CC1CC[NH2+]CC1 ZINC000084687724 192456614 /nfs/dbraw/zinc/45/66/14/192456614.db2.gz MMLQRPIKFVUPJL-UHFFFAOYSA-N 2 2 308.389 2.075 1 0 DEAFLP C[NH+]1CCN(c2nc(N)[nH+]c3c(-c4ccoc4)cccc23)CC1 ZINC000073219926 191294868 /nfs/dbraw/zinc/29/48/68/191294868.db2.gz YESBIPSCLZSAKX-UHFFFAOYSA-N 2 2 309.373 2.224 1 0 DEAFLP C=C(c1ccccc1OC[C@H](O)C[NH+]1CCCC1)n1cc[nH+]c1 ZINC000040466783 183072797 /nfs/dbraw/zinc/07/27/97/183072797.db2.gz LKTXWODSKCMTEQ-MRXNPFEDSA-N 2 2 313.401 2.238 1 0 DEAFLP