smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1ccc2c(N3CC[NH+](Cc4ccccc4)CC3)cc[nH+]c2c1C ZINC000040175328 132398663 /nfs/dbraw/zinc/39/86/63/132398663.db2.gz KUJXCCSLHCGNLU-UHFFFAOYSA-N 2 0 331.463 4.174 10 0 EIAERP Cc1ccc(C)c2c(N3CC[NH+](Cc4ccccc4)CC3)cc[nH+]c12 ZINC000040175330 132399309 /nfs/dbraw/zinc/39/93/09/132399309.db2.gz OJZOVKPMJHUCMX-UHFFFAOYSA-N 2 0 331.463 4.174 10 0 EIAERP C[C@H](C[NH2+][C@H](C)c1cccc(Br)c1)C[NH+]1CCCCC1 ZINC000038041799 202090946 /nfs/dbraw/zinc/09/09/46/202090946.db2.gz SMOPZWIHSDSSBB-HUUCEWRRSA-N 2 0 339.321 4.222 10 0 EIAERP CCC[NH2+][C@H](CC[N@H+](C)CCC)c1cccc(Br)c1 ZINC000053939277 214206654 /nfs/dbraw/zinc/20/66/54/214206654.db2.gz ARFQAKXCVXIXPL-MRXNPFEDSA-N 2 0 327.310 4.222 10 0 EIAERP Cc1cccc(N2CCC([NH2+][C@@H](C)c3ccc(Cl)s3)CC2)n1 ZINC000128108258 1031723757 /nfs/dbraw/zinc/72/37/57/1031723757.db2.gz RFPSPZUXPFUFTI-ZDUSSCGKSA-N 2 0 335.904 4.425 10 0 EIAERP C[C@@H]([NH2+]C[C@H](C)C[NH+]1CCCCC1)c1ccc(Br)cc1 ZINC000038041666 202090803 /nfs/dbraw/zinc/09/08/03/202090803.db2.gz JEHRWOVHVUXDLQ-LSDHHAIUSA-N 2 0 339.321 4.222 10 0 EIAERP Cc1cc(C)[n+](CCCCCC[n+]2c(C)cc(C)cc2C)c(C)c1 ZINC000004866294 201360670 /nfs/dbraw/zinc/36/06/70/201360670.db2.gz NKSFOXWUTDYQJZ-UHFFFAOYSA-N 2 0 326.528 4.373 10 0 EIAERP C/C=C(\C)C[N@@H+]1CC[C@@]2(C1)CCCN(Cc1ccc(F)c(F)c1)C2 ZINC000011873392 563995255 /nfs/dbraw/zinc/99/52/55/563995255.db2.gz OSNZBCCOSPZFQE-QPHYPNAHSA-N 2 0 334.454 4.219 10 0 EIAERP Cc1cccc(N2CCC([NH2+][C@H](C)c3ccc(Cl)s3)CC2)n1 ZINC000128108515 1031722928 /nfs/dbraw/zinc/72/29/28/1031722928.db2.gz RFPSPZUXPFUFTI-CYBMUJFWSA-N 2 0 335.904 4.425 10 0 EIAERP Clc1cc(C[NH2+]CC2CC[NH2+]CC2)ccc1OCc1ccccc1 ZINC000010435485 201799489 /nfs/dbraw/zinc/79/94/89/201799489.db2.gz UWJPMWVMMPKCIC-UHFFFAOYSA-N 2 0 344.886 4.008 10 0 EIAERP C[C@@H]([NH2+]C[C@H](C)C[NH+]1CCCCC1)c1cccc(Br)c1 ZINC000038041798 202091524 /nfs/dbraw/zinc/09/15/24/202091524.db2.gz SMOPZWIHSDSSBB-LSDHHAIUSA-N 2 0 339.321 4.222 10 0 EIAERP Cc1nc2c(s1)[C@H](NC1CC[NH+](CC3CCCC3)CC1)CCC2 ZINC000120750019 1032411977 /nfs/dbraw/zinc/41/19/77/1032411977.db2.gz SMFWWKCBDIMWSJ-GOSISDBHSA-N 2 0 333.545 4.073 10 0 EIAERP CCc1nc(C)c([C@@H](C)[NH2+]C2CCN(c3cccc(C)n3)CC2)s1 ZINC000128081560 1031723292 /nfs/dbraw/zinc/72/32/92/1031723292.db2.gz NVHIBLRSTHJMNR-CQSZACIVSA-N 2 0 344.528 4.037 10 0 EIAERP CC[NH+](CC)C[C@H](C)Nc1cc[nH+]c2cc(C(F)(F)F)ccc12 ZINC000027549741 202155736 /nfs/dbraw/zinc/15/57/36/202155736.db2.gz LAUYMVDAYJGGBO-LBPRGKRZSA-N 2 0 325.378 4.396 10 0 EIAERP CC[C@@H]([NH3+])[C@H](c1ccccc1Br)N1CCC[C@@H]1CC ZINC000043092403 204211576 /nfs/dbraw/zinc/21/15/76/204211576.db2.gz IRTRCGNDANVRJH-MAZHCROVSA-N 2 0 325.294 4.102 10 0 EIAERP CCC(CC)N(C)[C@H](c1ccccc1Br)[C@H]([NH3+])CC ZINC000043091757 204212025 /nfs/dbraw/zinc/21/20/25/204212025.db2.gz YJRBSWDFALGILL-HZPDHXFCSA-N 2 0 327.310 4.348 10 0 EIAERP C[C@@H](C[NH2+][C@@H](C)c1cccc(Br)c1)C[NH+]1CCCCC1 ZINC000038041796 213197005 /nfs/dbraw/zinc/19/70/05/213197005.db2.gz SMOPZWIHSDSSBB-GJZGRUSLSA-N 2 0 339.321 4.222 10 0 EIAERP C[NH+](C)CCC1CC[NH+](Cc2ncc(-c3ccccc3Cl)o2)CC1 ZINC000075644938 1045838304 /nfs/dbraw/zinc/83/83/04/1045838304.db2.gz KJEKRLOSXNDOFK-UHFFFAOYSA-N 2 0 347.890 4.159 10 0 EIAERP C[N@H+](CC[C@@H]([NH3+])c1ccccc1Br)Cc1cccs1 ZINC000054017620 214210763 /nfs/dbraw/zinc/21/07/63/214210763.db2.gz MVFGSZRLRQERPE-OAHLLOKOSA-N 2 0 339.302 4.033 10 0 EIAERP CC[NH+](CC)CCNc1cc(C)[nH+]c2cc(C(F)(F)F)ccc12 ZINC000040570875 213352496 /nfs/dbraw/zinc/35/24/96/213352496.db2.gz FINPSJBIWWMIQQ-UHFFFAOYSA-N 2 0 325.378 4.316 10 0 EIAERP C[C@@H](C[NH2+][C@@H](C)c1ccc(Br)cc1)C[NH+]1CCCCC1 ZINC000038041664 213197519 /nfs/dbraw/zinc/19/75/19/213197519.db2.gz JEHRWOVHVUXDLQ-GJZGRUSLSA-N 2 0 339.321 4.222 10 0 EIAERP c1ccc(-c2cc[n+](CC[n+]3ccc(-c4ccccc4)cc3)cc2)cc1 ZINC000005491006 210474698 /nfs/dbraw/zinc/47/46/98/210474698.db2.gz FUPQEPWDSAIUQH-UHFFFAOYSA-N 2 0 338.454 4.296 10 0 EIAERP C[N@H+](CC[C@H]([NH3+])c1ccccc1Br)Cc1cccs1 ZINC000054017618 214210963 /nfs/dbraw/zinc/21/09/63/214210963.db2.gz MVFGSZRLRQERPE-HNNXBMFYSA-N 2 0 339.302 4.033 10 0 EIAERP C[C@H](C[NH2+][C@@H](C)c1cccc(Br)c1)C[NH+]1CCCCC1 ZINC000038041797 213197400 /nfs/dbraw/zinc/19/74/00/213197400.db2.gz SMOPZWIHSDSSBB-CABCVRRESA-N 2 0 339.321 4.222 10 0 EIAERP C[C@H](C[NH2+][C@H](C)c1ccc(Br)cc1)C[NH+]1CCCCC1 ZINC000038041667 213196974 /nfs/dbraw/zinc/19/69/74/213196974.db2.gz JEHRWOVHVUXDLQ-HUUCEWRRSA-N 2 0 339.321 4.222 10 0 EIAERP C[C@H]([NH2+]CCC[N@@H+]1CCCC[C@@H]1C)c1cccc(Br)c1 ZINC000019913017 212083481 /nfs/dbraw/zinc/08/34/81/212083481.db2.gz NPGIKIARZNYDQY-GJZGRUSLSA-N 2 0 339.321 4.364 10 0 EIAERP CCC[NH2+][C@H](CC[N@H+](C)C(C)C)c1cccc(Br)c1 ZINC000053938052 214206553 /nfs/dbraw/zinc/20/65/53/214206553.db2.gz AYFAWOPCWTYNMM-MRXNPFEDSA-N 2 0 327.310 4.220 10 0 EIAERP CC(C)[NH2+]CCCCC[N@H+](C)Cc1cccc(Br)c1 ZINC000052545195 214132551 /nfs/dbraw/zinc/13/25/51/214132551.db2.gz ZGSBMWCRMBMHHD-UHFFFAOYSA-N 2 0 327.310 4.049 10 0 EIAERP C[C@H]([NH2+]CCC[N@@H+]1CCCC[C@@H]1C)c1ccc(Br)cc1 ZINC000019913009 212084117 /nfs/dbraw/zinc/08/41/17/212084117.db2.gz VWYMBUJFRVNUMG-GJZGRUSLSA-N 2 0 339.321 4.364 10 0 EIAERP CCC[NH2+][C@H](CC[NH+](CC)CC)c1cccc(Br)c1 ZINC000053937545 214206180 /nfs/dbraw/zinc/20/61/80/214206180.db2.gz NDLZQEPNPKGYSB-MRXNPFEDSA-N 2 0 327.310 4.222 10 0 EIAERP C[C@H](C[NH2+][C@@H](C)c1ccc(Br)cc1)C[NH+]1CCCCC1 ZINC000038041665 213197471 /nfs/dbraw/zinc/19/74/71/213197471.db2.gz JEHRWOVHVUXDLQ-CABCVRRESA-N 2 0 339.321 4.222 10 0 EIAERP CCc1nc(C)c([C@H](C)[NH2+]C2CCN(c3cccc(C)n3)CC2)s1 ZINC000128081790 1031724277 /nfs/dbraw/zinc/72/42/77/1031724277.db2.gz NVHIBLRSTHJMNR-AWEZNQCLSA-N 2 0 344.528 4.037 10 0 EIAERP CCC[NH2+][C@@H](CC[N@H+](C)C(C)C)c1cccc(Br)c1 ZINC000053938051 214206700 /nfs/dbraw/zinc/20/67/00/214206700.db2.gz AYFAWOPCWTYNMM-INIZCTEOSA-N 2 0 327.310 4.220 10 0 EIAERP Cc1cc(C)c2[nH+]ccc(N3CC[NH+](Cc4ccccc4)CC3)c2c1 ZINC000040175329 132399261 /nfs/dbraw/zinc/39/92/61/132399261.db2.gz YUAQWWQWUGLWER-UHFFFAOYSA-N 2 0 331.463 4.174 10 0 EIAERP CC[NH+](CC)CCNc1cc(N2CCCC2)[nH+]c2ccc(Cl)cc12 ZINC000253495257 535542770 /nfs/dbraw/zinc/54/27/70/535542770.db2.gz RFLMYKMLRCFYRQ-UHFFFAOYSA-N 2 0 346.906 4.242 10 0 EIAERP Cc1cccc(N2CCC([NH2+][C@@H]3CCSc4ccccc43)CC2)n1 ZINC000128113285 1031724045 /nfs/dbraw/zinc/72/40/45/1031724045.db2.gz DXDHFBVWLPBFOP-GOSISDBHSA-N 2 0 339.508 4.186 10 0 EIAERP CCc1ccc2[nH+]ccc(N3CC[NH+](Cc4ccccc4)CC3)c2c1 ZINC000040175325 535834155 /nfs/dbraw/zinc/83/41/55/535834155.db2.gz HIINYDVNMBKPCC-UHFFFAOYSA-N 2 0 331.463 4.119 10 0 EIAERP Cc1nc2c(s1)[C@@H](NC1CC[NH+](CC3CCCC3)CC1)CCC2 ZINC000120750198 1032413101 /nfs/dbraw/zinc/41/31/01/1032413101.db2.gz SMFWWKCBDIMWSJ-SFHVURJKSA-N 2 0 333.545 4.073 10 0 EIAERP CC[C@@H](C)C[C@@](CC)(C[NH3+])N(C)Cc1cc(Br)cs1 ZINC000103972240 219334060 /nfs/dbraw/zinc/33/40/60/219334060.db2.gz ABPYXDZWOAINQG-DOMZBBRYSA-N 2 0 347.366 4.486 10 0 EIAERP CCc1cccc2c(N3CC[NH+](Cc4ccccc4)CC3)cc[nH+]c12 ZINC000040175324 132398785 /nfs/dbraw/zinc/39/87/85/132398785.db2.gz VDSCLHYCKYBAOY-UHFFFAOYSA-N 2 0 331.463 4.119 10 0 EIAERP CC[C@@H](C)C[C@](CC)(C[NH3+])N(C)Cc1cc(Br)cs1 ZINC000103972244 219334317 /nfs/dbraw/zinc/33/43/17/219334317.db2.gz ABPYXDZWOAINQG-IUODEOHRSA-N 2 0 347.366 4.486 10 0 EIAERP [NH3+][C@H](CC[NH+]1CCCCCCC1)c1ccccc1Br ZINC000054016499 214211189 /nfs/dbraw/zinc/21/11/89/214211189.db2.gz RKBHCCVZTPMSTA-MRXNPFEDSA-N 2 0 325.294 4.105 10 0 EIAERP [NH2+]=c1ccn(CCCCCCCCCCn2ccc(=[NH2+])cc2)cc1 ZINC000100016986 219088428 /nfs/dbraw/zinc/08/84/28/219088428.db2.gz HLCXVISDJNLIBZ-UHFFFAOYSA-N 2 0 326.488 4.070 10 0 EIAERP CCC[NH2+][C@@H](CC[NH+](CC)CC)c1cccc(Br)c1 ZINC000053937543 214206228 /nfs/dbraw/zinc/20/62/28/214206228.db2.gz NDLZQEPNPKGYSB-INIZCTEOSA-N 2 0 327.310 4.222 10 0 EIAERP CCC[NH2+][C@@H](CC[N@H+](C)CCC)c1cccc(Br)c1 ZINC000053939275 214206579 /nfs/dbraw/zinc/20/65/79/214206579.db2.gz ARFQAKXCVXIXPL-INIZCTEOSA-N 2 0 327.310 4.222 10 0 EIAERP [NH3+][C@@H](CC[NH+]1CCCCCCC1)c1ccccc1Br ZINC000054016502 214211246 /nfs/dbraw/zinc/21/12/46/214211246.db2.gz RKBHCCVZTPMSTA-INIZCTEOSA-N 2 0 325.294 4.105 10 0 EIAERP CC[NH+](CC)CCNc1cc(N2CCC(C)CC2)[nH+]c2ccccc12 ZINC000253495247 535542708 /nfs/dbraw/zinc/54/27/08/535542708.db2.gz PVWWFTBQDMVMFO-UHFFFAOYSA-N 2 0 340.515 4.225 10 0 EIAERP