smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CN(C)c1ccc([C@@H]2Nc3ncnn3[C@@H](c3ccccc3)[C@@H]2N)cc1 ZINC000015830367 462964044 /nfs/dbraw/zinc/96/40/44/462964044.db2.gz WXYHLZGFKWPBNJ-SQNIBIBYSA-N 0 3 334.427 2.428 50 10 EECAHN COc1ccc([O-])c(C[N@@H+]2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)c1 ZINC000005010342 462643988 /nfs/dbraw/zinc/64/39/88/462643988.db2.gz ZWGCJKIISVIQFG-KGLIPLIRSA-N 0 3 326.396 2.182 50 10 EECAHN COc1ccc([O-])c(C[N@H+]2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)c1 ZINC000005010342 462643992 /nfs/dbraw/zinc/64/39/92/462643992.db2.gz ZWGCJKIISVIQFG-KGLIPLIRSA-N 0 3 326.396 2.182 50 10 EECAHN COc1ccc(C[N@@H+]2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)c([O-])c1 ZINC000005010310 462644283 /nfs/dbraw/zinc/64/42/83/462644283.db2.gz XTHWRCOKGCXENW-HIFRSBDPSA-N 0 3 326.396 2.182 50 10 EECAHN COc1ccc(C[N@H+]2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)c([O-])c1 ZINC000005010310 462644286 /nfs/dbraw/zinc/64/42/86/462644286.db2.gz XTHWRCOKGCXENW-HIFRSBDPSA-N 0 3 326.396 2.182 50 10 EECAHN COc1ccc(O)c(CN2CCN(CC=C(C)C)[C@H](CCO)C2)c1 ZINC000104477221 463415089 /nfs/dbraw/zinc/41/50/89/463415089.db2.gz DUVDNPNDGSAEHD-QGZVFWFLSA-N 0 3 334.460 2.236 50 10 EECAHN c1ccc2c(c1)OC[C@@H](CNCc1ccc(N3CCOCC3)cc1)O2 ZINC000012543930 462855416 /nfs/dbraw/zinc/85/54/16/462855416.db2.gz NEIYIHHYDSJTBO-GOSISDBHSA-N 0 3 340.423 2.453 50 10 EECAHN CCOc1cccc(CN2CCN(CC(C)C)[C@@H](CCO)C2)c1O ZINC000019788848 212066357 /nfs/dbraw/zinc/06/63/57/212066357.db2.gz JGBDKMSVLMXOBO-KRWDZBQOSA-N 0 3 336.476 2.316 50 10 EECAHN COc1cc(CN2[C@@H]3CC[C@H]2CN(C)C(=O)C3)ccc1N1CCCC1 ZINC000067910194 215248980 /nfs/dbraw/zinc/24/89/80/215248980.db2.gz CAQIGGCLENLVOB-SJORKVTESA-N 0 3 343.471 2.491 50 10 EECAHN COc1ccc(O)c(CN2CCN(C3CCCC3)[C@H](CCO)C2)c1 ZINC000039466822 213238256 /nfs/dbraw/zinc/23/82/56/213238256.db2.gz JJCAFPCGUMJGQR-QGZVFWFLSA-N 0 3 334.460 2.212 50 10 EECAHN CN(C)c1ccc([C@@H]2Nc3ncnn3[C@H](c3ccccc3)[C@@H]2N)cc1 ZINC000015830371 276803907 /nfs/dbraw/zinc/80/39/07/276803907.db2.gz WXYHLZGFKWPBNJ-FGTMMUONSA-N 0 3 334.427 2.428 50 10 EECAHN C[C@@H](NC1CCN(c2ccc3c(c2)OCO3)CC1)c1cnn(C)c1 ZINC000584889982 468956030 /nfs/dbraw/zinc/95/60/30/468956030.db2.gz GHIMPNLCYFJRCZ-CYBMUJFWSA-N 0 3 328.416 2.468 50 10 EECAHN CCOC(=O)N1CCC(N2CCN(c3ccc(OC)cc3)CC2)CC1 ZINC000000757788 1220862073 /nfs/dbraw/zinc/86/20/73/1220862073.db2.gz LHKKRXUSZZMBGE-UHFFFAOYSA-N 0 3 347.459 2.438 50 10 EECAHN CN1CCNC(=O)C12CC[NH+](Cc1cc(C(C)(C)C)ccc1[O-])CC2 ZINC000067675070 215180662 /nfs/dbraw/zinc/18/06/62/215180662.db2.gz TXAOOKNJQOMCKH-UHFFFAOYSA-N 0 3 345.487 2.086 50 10 EECAHN OCC[C@@H]1CN(Cc2ccccc2O)CCN1Cc1ccccc1 ZINC000019731118 202016165 /nfs/dbraw/zinc/01/61/65/202016165.db2.gz QBIKEANVAXQMQK-LJQANCHMSA-N 0 3 326.440 2.461 50 10 EECAHN Cc1cc(C(=O)N2CC[C@@](O)(CN(C)C)C2)c(C)n1-c1ccccc1 ZINC000216075223 241163986 /nfs/dbraw/zinc/16/39/86/241163986.db2.gz LXJOEVPHGIDGDV-HXUWFJFHSA-N 0 3 341.455 2.233 50 10 EECAHN COc1cccc(CN2CCN(CCC(C)C)[C@@H](CCO)C2)c1O ZINC000019739595 202018617 /nfs/dbraw/zinc/01/86/17/202018617.db2.gz DFAJVUGBINHRSV-KRWDZBQOSA-N 0 3 336.476 2.316 50 10 EECAHN CC(C)(O)c1cn(C[C@@H]2CCC[N@H+](Cc3cc(F)ccc3[O-])C2)nn1 ZINC000019228739 1229225437 /nfs/dbraw/zinc/22/54/37/1229225437.db2.gz DYEOILSKTJFAFX-CYBMUJFWSA-N 0 3 348.422 2.262 50 10 EECAHN CC(C)(O)c1cn(C[C@@H]2CCC[N@@H+](Cc3cc(F)ccc3[O-])C2)nn1 ZINC000019228739 1229225441 /nfs/dbraw/zinc/22/54/41/1229225441.db2.gz DYEOILSKTJFAFX-CYBMUJFWSA-N 0 3 348.422 2.262 50 10 EECAHN CN(C)c1ccc([C@@H]2Nc3ncnn3[C@@H](c3ccccc3)[C@H]2N)cc1 ZINC000035337506 282294830 /nfs/dbraw/zinc/29/48/30/282294830.db2.gz WXYHLZGFKWPBNJ-BZSNNMDCSA-N 0 3 334.427 2.428 50 10 EECAHN CS(=O)(=O)N1CCC[N@H+](Cc2c([O-])ccc3ccccc32)CC1 ZINC000027085804 202151673 /nfs/dbraw/zinc/15/16/73/202151673.db2.gz YSOSYRYEGPHFLE-UHFFFAOYSA-N 0 3 334.441 2.013 50 10 EECAHN CS(=O)(=O)N1CCC[N@@H+](Cc2c([O-])ccc3ccccc32)CC1 ZINC000027085804 202151676 /nfs/dbraw/zinc/15/16/76/202151676.db2.gz YSOSYRYEGPHFLE-UHFFFAOYSA-N 0 3 334.441 2.013 50 10 EECAHN c1ccc2c(c1)OC[C@H](CNCc1ccc(N3CCOCC3)cc1)O2 ZINC000012543931 462855795 /nfs/dbraw/zinc/85/57/95/462855795.db2.gz NEIYIHHYDSJTBO-SFHVURJKSA-N 0 3 340.423 2.453 50 10 EECAHN OCC[C@H]1CN(Cc2ccccc2O)CCN1Cc1ccccc1 ZINC000019731120 212058575 /nfs/dbraw/zinc/05/85/75/212058575.db2.gz QBIKEANVAXQMQK-IBGZPJMESA-N 0 3 326.440 2.461 50 10 EECAHN COc1cc(CN2CCC3(CNC(=O)C3)CC2)ccc1N1CCCC1 ZINC000065375107 462760177 /nfs/dbraw/zinc/76/01/77/462760177.db2.gz YPCSRRMFGNRKCH-UHFFFAOYSA-N 0 3 343.471 2.398 50 10 EECAHN COc1ccc(N2CCN(CC(C)(C)N3CCOCC3)[C@H](C)C2)cc1 ZINC000072165790 203179600 /nfs/dbraw/zinc/17/96/00/203179600.db2.gz DFVCJZMCDLQJJR-QGZVFWFLSA-N 0 3 347.503 2.317 50 10 EECAHN COc1cccc(C[N@@H+]2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)c1[O-] ZINC000005010356 210360194 /nfs/dbraw/zinc/36/01/94/210360194.db2.gz BUHWRFZWBUVJHV-HIFRSBDPSA-N 0 3 326.396 2.182 50 10 EECAHN COc1cccc(C[N@H+]2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)c1[O-] ZINC000005010356 210360198 /nfs/dbraw/zinc/36/01/98/210360198.db2.gz BUHWRFZWBUVJHV-HIFRSBDPSA-N 0 3 326.396 2.182 50 10 EECAHN Cc1cc(C(=O)N2CC[C@](O)(CN(C)C)C2)c(C)n1-c1ccccc1 ZINC000216075182 241164525 /nfs/dbraw/zinc/16/45/25/241164525.db2.gz LXJOEVPHGIDGDV-FQEVSTJZSA-N 0 3 341.455 2.233 50 10 EECAHN C[C@H](NC1CCN(c2ccc3c(c2)OCO3)CC1)c1cnn(C)c1 ZINC000584889983 468956548 /nfs/dbraw/zinc/95/65/48/468956548.db2.gz GHIMPNLCYFJRCZ-ZDUSSCGKSA-N 0 3 328.416 2.468 50 10 EECAHN COc1ccc(N2CCN(C(=O)CC3CCN(C)CC3)CC2)cc1 ZINC000072437094 216232504 /nfs/dbraw/zinc/23/25/04/216232504.db2.gz UAIFBABQNKCVIO-UHFFFAOYSA-N 0 3 331.460 2.076 50 10 EECAHN CN(C)c1ccc([C@@H]2Nc3ncnn3[C@H](c3ccccc3)[C@H]2N)cc1 ZINC000101032297 219114803 /nfs/dbraw/zinc/11/48/03/219114803.db2.gz WXYHLZGFKWPBNJ-OKZBNKHCSA-N 0 3 334.427 2.428 50 10 EECAHN CN(C)CCCNc1cc(O)c2c(c1O)C(=O)c1ccccc1C2=O ZINC000003954588 210096453 /nfs/dbraw/zinc/09/64/53/210096453.db2.gz PCIUVTQUMJMKAU-UHFFFAOYSA-N 0 3 340.379 2.237 50 10 in-vitro EECAHN CCOc1cccc(CN2CCN(CC(C)C)[C@H](CCO)C2)c1O ZINC000039478276 213237570 /nfs/dbraw/zinc/23/75/70/213237570.db2.gz JGBDKMSVLMXOBO-QGZVFWFLSA-N 0 3 336.476 2.316 50 10 EECAHN COc1cccc(CN2CCN(C3CCCC3)[C@H](CCO)C2)c1O ZINC000039388490 213236386 /nfs/dbraw/zinc/23/63/86/213236386.db2.gz DIHYDHGEAXZCDS-QGZVFWFLSA-N 0 3 334.460 2.212 50 10 EECAHN COc1cccc(CN2CCN(CCC(C)C)[C@H](CCO)C2)c1O ZINC000104308431 219373268 /nfs/dbraw/zinc/37/32/68/219373268.db2.gz DFAJVUGBINHRSV-QGZVFWFLSA-N 0 3 336.476 2.316 50 10 EECAHN CNC(=O)c1ccc(CN(C)Cc2cc3c(cc2O)OCO3)cc1 ZINC000008188481 462771755 /nfs/dbraw/zinc/77/17/55/462771755.db2.gz OFOWJQLSXBGRIT-UHFFFAOYSA-N 0 3 328.368 2.113 50 10 EECAHN COc1ccc(O)c(CN2CCN(CC=C(C)C)[C@@H](CCO)C2)c1 ZINC000023360171 202103324 /nfs/dbraw/zinc/10/33/24/202103324.db2.gz DUVDNPNDGSAEHD-KRWDZBQOSA-N 0 3 334.460 2.236 50 10 EECAHN COc1ccc(N2CCN(CC(C)(C)N3CCOCC3)[C@@H](C)C2)cc1 ZINC000072165791 286325500 /nfs/dbraw/zinc/32/55/00/286325500.db2.gz DFVCJZMCDLQJJR-KRWDZBQOSA-N 0 3 347.503 2.317 50 10 EECAHN CC(C)(O)c1cn(C[C@H]2CCC[N@H+](Cc3cc(F)ccc3[O-])C2)nn1 ZINC000019228741 1229225594 /nfs/dbraw/zinc/22/55/94/1229225594.db2.gz DYEOILSKTJFAFX-ZDUSSCGKSA-N 0 3 348.422 2.262 50 10 EECAHN CC(C)(O)c1cn(C[C@H]2CCC[N@@H+](Cc3cc(F)ccc3[O-])C2)nn1 ZINC000019228741 1229225597 /nfs/dbraw/zinc/22/55/97/1229225597.db2.gz DYEOILSKTJFAFX-ZDUSSCGKSA-N 0 3 348.422 2.262 50 10 EECAHN Oc1ccccc1CN1CCN(Cc2ccc3c(c2)OCO3)CC1 ZINC000019361761 212021510 /nfs/dbraw/zinc/02/15/10/212021510.db2.gz ZNKNJBJHJRDTLH-UHFFFAOYSA-N 0 3 326.396 2.439 50 10 EECAHN CN(Cc1ccc(C(N)=O)cc1)Cc1ccc(N2CCOCC2)cc1 ZINC000011193317 462829276 /nfs/dbraw/zinc/82/92/76/462829276.db2.gz IKJJOCVBDNOXIX-UHFFFAOYSA-N 0 3 339.439 2.254 50 10 EECAHN COc1ccc(O)c(CN2CCN(C3CCCC3)[C@@H](CCO)C2)c1 ZINC000019771014 212063373 /nfs/dbraw/zinc/06/33/73/212063373.db2.gz JJCAFPCGUMJGQR-KRWDZBQOSA-N 0 3 334.460 2.212 50 10 EECAHN COc1cccc(CN2CCN(C3CCCC3)[C@@H](CCO)C2)c1O ZINC000020599399 212151421 /nfs/dbraw/zinc/15/14/21/212151421.db2.gz DIHYDHGEAXZCDS-KRWDZBQOSA-N 0 3 334.460 2.212 50 10 EECAHN [O-]c1ccc(Br)cc1C[NH+]1CCC2(CC1)OCCO2 ZINC000012428443 211377193 /nfs/dbraw/zinc/37/71/93/211377193.db2.gz DYNASVCLZGLZCG-UHFFFAOYSA-N 0 3 328.206 2.494 50 10 EECAHN CNCC(=O)Nc1cc(Cl)cc2c1C(=O)c1ccccc1C2=O ZINC000004937770 210330207 /nfs/dbraw/zinc/33/02/07/210330207.db2.gz OXBJMSCOUFPICZ-UHFFFAOYSA-N 0 3 328.755 2.273 50 10 EECAHN O=C(NCc1cccnc1)C1CC[NH+](Cc2ccccc2[O-])CC1 ZINC000004682114 210246186 /nfs/dbraw/zinc/24/61/86/210246186.db2.gz JDKJDXSLDCUYHL-UHFFFAOYSA-N 0 3 325.412 2.316 50 10 EECAHN