smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C=CC[N@H+](Cc1cccc(-c2nn[nH]n2)c1)C[C@H](CBr)C1CC1 ZINC001573342128 947540016 /nfs/dbraw/zinc/54/00/16/947540016.db2.gz UIXHWADEIODGST-INIZCTEOSA-N 1 0 376.302 3.276 20 50 GGGDRO CC(COc1ccc2cc(Br)ccc2c1)=NNC(=O)C[N+](C)(C)C ZINC000794457175 717189943 /nfs/dbraw/zinc/18/99/43/717189943.db2.gz OWNTUNWKUIUADB-UHFFFAOYSA-O 1 0 393.305 3.179 20 50 GGGDRO O=C(CCl)Nc1cccnc1N1CCC[C@@H]2C[N@H+](Cc3ccccc3)C[C@@H]21 ZINC001164628995 719095485 /nfs/dbraw/zinc/09/54/85/719095485.db2.gz PPVRUMAIZADZMX-MJGOQNOKSA-N 1 0 384.911 3.360 20 50 GGGDRO O=C(CCl)Nc1cccnc1N1CCC2(CC[N@H+](Cc3cccnc3)C2)CC1 ZINC001164955305 722021208 /nfs/dbraw/zinc/02/12/08/722021208.db2.gz FELRQSOOOCLTJG-UHFFFAOYSA-N 1 0 399.926 3.146 20 50 GGGDRO O=C(CCl)Nc1ccc(N2CCC[C@@H]3C[N@H+](Cc4ccccc4)C[C@H]32)nc1 ZINC001164630902 719107055 /nfs/dbraw/zinc/10/70/55/719107055.db2.gz XICBGYJKIXRWHD-IEBWSBKVSA-N 1 0 384.911 3.360 20 50 GGGDRO CCC(=NNC(=O)C[N+](C)(C)C)c1ccc(Br)cc1C(F)(F)F ZINC000814694354 717191099 /nfs/dbraw/zinc/19/10/99/717191099.db2.gz GUOIOJJNMVPQPL-UHFFFAOYSA-O 1 0 395.243 3.404 20 50 GGGDRO C[N+](C)(C)CC(=O)NN=Cc1ccc(Oc2ccccc2Cl)c([N+](=O)[O-])c1 ZINC000916270589 717192707 /nfs/dbraw/zinc/19/27/07/717192707.db2.gz JRHVCKJDEBJYEL-UHFFFAOYSA-O 1 0 391.835 3.197 20 50 GGGDRO Cc1ccc(-c2nn(-c3ccccc3)cc2C=NNC(=O)C[N+](C)(C)C)cc1 ZINC000916270486 717193290 /nfs/dbraw/zinc/19/32/90/717193290.db2.gz HTRFLOATQUQWFG-UHFFFAOYSA-O 1 0 376.484 3.004 20 50 GGGDRO C[N+](C)(C)CC(=O)NN=Cc1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1 ZINC000916271122 717193717 /nfs/dbraw/zinc/19/37/17/717193717.db2.gz YSUAXULHYPUTOZ-UHFFFAOYSA-O 1 0 396.902 3.349 20 50 GGGDRO O=C(CCl)Nc1cccnc1N1CCC[C@H]2C[N@H+](Cc3ccccc3)C[C@@H]21 ZINC001164628993 719095005 /nfs/dbraw/zinc/09/50/05/719095005.db2.gz PPVRUMAIZADZMX-HKUYNNGSSA-N 1 0 384.911 3.360 20 50 GGGDRO C=CC[N@H+](Cc1cccc(-c2nn[nH]n2)c1)C[C@@H](CBr)C1CC1 ZINC001573342130 947538457 /nfs/dbraw/zinc/53/84/57/947538457.db2.gz UIXHWADEIODGST-MRXNPFEDSA-N 1 0 376.302 3.276 20 50 GGGDRO CC(=NNC(=O)C[N+](C)(C)C)c1cnn(-c2ccc(Cl)cc2Cl)c1C ZINC000794456935 717189783 /nfs/dbraw/zinc/18/97/83/717189783.db2.gz NVKVBRJIXJRIFD-UHFFFAOYSA-O 1 0 383.303 3.034 20 50 GGGDRO Cc1ccc(Sc2ccc(C=NNC(=O)C[N+](C)(C)C)cc2[N+](=O)[O-])cc1 ZINC000916270590 717192765 /nfs/dbraw/zinc/19/27/65/717192765.db2.gz JRKBNCCPNLSLEU-UHFFFAOYSA-O 1 0 387.485 3.211 20 50 GGGDRO COc1cc(C=NNC(=O)C[N+](C)(C)C)ccc1OCc1ccc(Cl)cc1 ZINC000916270710 717192994 /nfs/dbraw/zinc/19/29/94/717192994.db2.gz OVSIPOVDNKETPU-UHFFFAOYSA-O 1 0 390.891 3.084 20 50 GGGDRO Cc1ccc(-c2nn(-c3ccc(F)cc3)cc2C=NNC(=O)C[N+](C)(C)C)cc1 ZINC000916270655 717193094 /nfs/dbraw/zinc/19/30/94/717193094.db2.gz MXBCKBOQIDXJGD-UHFFFAOYSA-O 1 0 394.474 3.143 20 50 GGGDRO O=C(CCl)Nc1cccnc1N1CCC[C@@H]2C[N@H+](Cc3ccccc3)C[C@H]21 ZINC001164628994 719094924 /nfs/dbraw/zinc/09/49/24/719094924.db2.gz PPVRUMAIZADZMX-IEBWSBKVSA-N 1 0 384.911 3.360 20 50 GGGDRO O=C(CCl)Nc1ccc(N2CCC[C@@H]3C[N@H+](Cc4ccccc4)C[C@@H]32)nc1 ZINC001164630903 719107501 /nfs/dbraw/zinc/10/75/01/719107501.db2.gz XICBGYJKIXRWHD-MJGOQNOKSA-N 1 0 384.911 3.360 20 50 GGGDRO CC[N@H+](CCCI)[C@@H](C)c1ccc(-c2nn[nH]n2)cc1 ZINC000825419127 609295619 /nfs/dbraw/zinc/29/56/19/609295619.db2.gz HUEQVYNAKTVRDR-NSHDSACASA-N 1 0 385.253 3.075 20 50 GGGDRO C[N+](C)(C)CC(=O)NN=C1CCCc2nc(-c3ccc(Cl)cc3)sc21 ZINC000794457599 717190481 /nfs/dbraw/zinc/19/04/81/717190481.db2.gz SSDIAXHWOBTRSB-UHFFFAOYSA-O 1 0 377.921 3.326 20 50 GGGDRO C[N+](C)(C)CC(=O)NN=Cc1cn(-c2ccccc2)nc1-c1cccc(Cl)c1 ZINC000916270632 717192814 /nfs/dbraw/zinc/19/28/14/717192814.db2.gz LYQNOXCQSPHKBM-UHFFFAOYSA-O 1 0 396.902 3.349 20 50 GGGDRO Cc1ccc(-c2nn(-c3ccccc3)cc2C=NNC(=O)C[N+](C)(C)C)cc1C ZINC000916270887 717193972 /nfs/dbraw/zinc/19/39/72/717193972.db2.gz SWCOMPLUTQRXHH-UHFFFAOYSA-O 1 0 390.511 3.312 20 50 GGGDRO C[N+](C)(C)CC(=O)NN=Cc1ccc(Oc2cccc(Br)c2)cc1 ZINC000794457711 717190317 /nfs/dbraw/zinc/19/03/17/717190317.db2.gz UPSOFXSQYWEVKU-UHFFFAOYSA-O 1 0 391.289 3.398 20 50 GGGDRO Cc1ccc(-c2nn(Cc3ccccc3)cc2C=NNC(=O)C[N+](C)(C)C)cc1 ZINC000916540984 717193820 /nfs/dbraw/zinc/19/38/20/717193820.db2.gz BPMAXVCQWXFSPX-UHFFFAOYSA-O 1 0 390.511 3.063 20 50 GGGDRO O=C(CCl)Nc1ccc(N2CCC[C@H]3C[N@H+](Cc4ccccc4)C[C@@H]32)nc1 ZINC001164630901 719107406 /nfs/dbraw/zinc/10/74/06/719107406.db2.gz XICBGYJKIXRWHD-HKUYNNGSSA-N 1 0 384.911 3.360 20 50 GGGDRO O=C(CCl)Nc1ccc(N2CCC3(CC[N@H+](Cc4cccnc4)C3)CC2)nc1 ZINC001164963376 722024272 /nfs/dbraw/zinc/02/42/72/722024272.db2.gz SPDCELGXLRCEDN-UHFFFAOYSA-N 1 0 399.926 3.146 20 50 GGGDRO O=C(CCl)Nc1ccc(N2CCC[C@H]3C[N@H+](Cc4ccccc4)C[C@H]32)nc1 ZINC001164630904 719107705 /nfs/dbraw/zinc/10/77/05/719107705.db2.gz XICBGYJKIXRWHD-PKOBYXMFSA-N 1 0 384.911 3.360 20 50 GGGDRO CC[N@H+](CCCI)[C@H](C)c1ccc(-c2nn[nH]n2)cc1 ZINC000825419126 609295344 /nfs/dbraw/zinc/29/53/44/609295344.db2.gz HUEQVYNAKTVRDR-LLVKDONJSA-N 1 0 385.253 3.075 20 50 GGGDRO C[N+](C)(C)CC(=O)NN=Cc1ccc(-c2ccccc2Br)cc1 ZINC000800805282 717190841 /nfs/dbraw/zinc/19/08/41/717190841.db2.gz MJXNILRCPBXHCE-UHFFFAOYSA-O 1 0 375.290 3.272 20 50 GGGDRO CCc1ccc(CC(Cc2ccc(Cl)cc2)=NNC(=O)C[N+](C)(C)C)nc1 ZINC000807944924 717190883 /nfs/dbraw/zinc/19/08/83/717190883.db2.gz VQFZRIQMBBLWGN-UHFFFAOYSA-O 1 0 387.935 3.261 20 50 GGGDRO Cc1cccc(-c2nn(Cc3ccccc3)cc2C=NNC(=O)C[N+](C)(C)C)c1 ZINC000916270374 717193243 /nfs/dbraw/zinc/19/32/43/717193243.db2.gz ASFCCTAGXDFDOG-UHFFFAOYSA-O 1 0 390.511 3.063 20 50 GGGDRO Cc1cc(C=NNC(=O)C[N+](C)(C)C)c(C)n1-c1cccc(C(F)(F)F)c1 ZINC000916270643 717193244 /nfs/dbraw/zinc/19/32/44/717193244.db2.gz MHYFEEAWVQZZCW-UHFFFAOYSA-O 1 0 381.422 3.269 20 50 GGGDRO CCc1ccc(-c2nn(-c3ccccc3)cc2C=NNC(=O)C[N+](C)(C)C)cc1 ZINC000916270598 717193273 /nfs/dbraw/zinc/19/32/73/717193273.db2.gz KBLPMTPRHITXJP-UHFFFAOYSA-O 1 0 390.511 3.258 20 50 GGGDRO C[N+](C)(C)CC(=O)NN=Cc1ccc(Oc2ccc(Cl)cc2[N+](=O)[O-])cc1 ZINC000916271136 717193897 /nfs/dbraw/zinc/19/38/97/717193897.db2.gz ZKXKGSBDMFFDJS-UHFFFAOYSA-O 1 0 391.835 3.197 20 50 GGGDRO O=C(CCl)Nc1cccnc1N1CCC[C@H]2C[N@H+](Cc3ccccc3)C[C@H]21 ZINC001164628996 719095681 /nfs/dbraw/zinc/09/56/81/719095681.db2.gz PPVRUMAIZADZMX-PKOBYXMFSA-N 1 0 384.911 3.360 20 50 GGGDRO