smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CN(CC(=O)NCc1ccc(N2CC[NH+](C)CC2)cc1)S(=O)(=O)c1ccccc1 ZINC000225433991 568637714 /nfs/dbraw/zinc/63/77/14/568637714.db2.gz IRXPWRMBMUALJN-UHFFFAOYSA-N 1 0 416.547 1.375 40 10 HDCBRO C[NH+]1CCN(c2ccc(CNC(=O)CCN3C(=O)[C@@H]4CC=CC[C@@H]4C3=O)cc2)CC1 ZINC000219022153 568486010 /nfs/dbraw/zinc/48/60/10/568486010.db2.gz MILFXYDPMXYWCK-BGYRXZFFSA-N 1 0 410.518 1.396 40 10 HDCBRO COc1ccc(N2CCC[N@H+](CC3CCN(C(=O)c4nonc4N)CC3)CC2)cc1 ZINC000072338558 558938240 /nfs/dbraw/zinc/93/82/40/558938240.db2.gz WMUSXSOCNQGEEV-UHFFFAOYSA-N 1 0 414.510 1.725 40 10 HDCBRO C[NH+]1CCN(c2ccc(CNS(=O)(=O)c3ccc(S(C)(=O)=O)cc3)cc2)CC1 ZINC000223708775 568556973 /nfs/dbraw/zinc/55/69/73/568556973.db2.gz JVOWIPRHVKZHRR-UHFFFAOYSA-N 1 0 423.560 1.320 40 10 HDCBRO CN(C)S(=O)(=O)c1cccc(C(=O)NCc2ccc(N3CC[NH+](C)CC3)cc2)c1 ZINC000225425300 568637301 /nfs/dbraw/zinc/63/73/01/568637301.db2.gz QPJKUPZRXZZUBT-UHFFFAOYSA-N 1 0 416.547 1.619 40 10 HDCBRO COc1ccc(/C=C2\SC(=S)N(CC(=O)NCC[NH+](C)C)C2=O)cc1OC ZINC000054361049 569072368 /nfs/dbraw/zinc/07/23/68/569072368.db2.gz IMAJJUWUOBKXCJ-GDNBJRDFSA-N 1 0 409.533 1.583 40 10 HDCBRO Oc1ccccc1C[NH2+][C@@H]1[C@H]2CO[C@H](O2)[C@H](N2CCN(c3ccccc3)CC2)[C@H]1O ZINC000012484182 132360988 /nfs/dbraw/zinc/36/09/88/132360988.db2.gz QCKNZAAAMJAOGR-FWKCKQQBSA-N 1 0 411.502 1.157 40 10 biogenic,in-vitro HDCBRO COc1cc(N2CCCCC2)ccc1C[NH+]1CCC(C(N)=O)(N2CCOCC2)CC1 ZINC000019656971 558949662 /nfs/dbraw/zinc/94/96/62/558949662.db2.gz MMBYULOUCHPOJH-UHFFFAOYSA-N 1 0 416.566 1.838 40 10 HDCBRO COC(=O)C1=C(O)NC(N2CCN(c3ccc(OC)cc3)CC2)=[NH+][C@H]1c1ccccc1 ZINC000019818055 523944186 /nfs/dbraw/zinc/94/41/86/523944186.db2.gz YNEWHQQBTHPRQB-UXHICEINSA-N 1 0 422.485 1.834 40 10 HDCBRO C[NH+]1CCN(c2ccc(CNS(=O)(=O)Cc3cccc([N+](=O)[O-])c3)cc2)CC1 ZINC000217029423 568470257 /nfs/dbraw/zinc/47/02/57/568470257.db2.gz ZRCKRIXSKMXVID-UHFFFAOYSA-N 1 0 404.492 1.966 40 10 HDCBRO CC[C@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(ccc(O)c3C[NH+](C)C)nc2-1 ZINC000000538480 560178284 /nfs/dbraw/zinc/17/82/84/560178284.db2.gz UCFGDBYHRUNTLO-HSZRJFAPSA-N 1 0 421.453 1.847 40 10 in-vitro HDCBRO COC(=O)c1cccc(S(=O)(=O)NCc2ccc(N3CC[NH+](C)CC3)cc2)c1 ZINC000223856866 568561031 /nfs/dbraw/zinc/56/10/31/568561031.db2.gz PCQLCXNDGMWBGV-UHFFFAOYSA-N 1 0 403.504 1.704 40 10 HDCBRO COc1ccc(/C=C2\SC(=S)N(CC(=O)NCC[NH+](C)C)C2=O)c(OC)c1 ZINC000054361054 569072364 /nfs/dbraw/zinc/07/23/64/569072364.db2.gz GINYDFUFWNBRFD-DHDCSXOGSA-N 1 0 409.533 1.583 40 10 HDCBRO COC(=O)C1=C(O)NC(N2CCN(c3ccc(OC)cc3)CC2)=[NH+][C@H]1c1ccccc1 ZINC000019818056 558288190 /nfs/dbraw/zinc/28/81/90/558288190.db2.gz YNEWHQQBTHPRQB-PMACEKPBSA-N 1 0 422.485 1.834 40 10 HDCBRO CC(C)NC(=O)CC[C@@H]1CNC(=O)[C@@H]2C[C@H]([NH2+]Cc3ccc(N(C)C)cc3)CN21 ZINC000022936695 291191877 /nfs/dbraw/zinc/19/18/77/291191877.db2.gz OTWODJOEDQXANS-SXLOBPIMSA-N 1 0 401.555 1.088 40 10 biogenic,in-vitro HDCBRO CN(C)c1ccc(C[NH2+][C@H]2C[C@H]3C(=O)NC[C@@H](CCC(=O)N4CCCC4)N3C2)cc1 ZINC000022936717 291193283 /nfs/dbraw/zinc/19/32/83/291193283.db2.gz DEVQMOUKTGKQFI-TYPHKJRUSA-N 1 0 413.566 1.186 40 10 biogenic,in-vitro HDCBRO CC[C@]1(O)c2cc3n(c(=O)c2COC1=O)Cc1cc2c(ccc(O)c2C[NH2+]C)nc1-3 ZINC000034036070 558772740 /nfs/dbraw/zinc/77/27/40/558772740.db2.gz ZWUJOGCYOWLZFL-QFIPXVFZSA-N 1 0 407.426 1.505 40 10 in-vitro HDCBRO COc1ccc(C=C2SC(=S)N(CC(=O)NCCc3c[nH]cn3)C2=O)cc1 ZINC000033539744 559208716 /nfs/dbraw/zinc/20/87/16/559208716.db2.gz JMFRHDBKCZNRGO-OVCLIPMQSA-N 1 0 402.501 1.978 40 10 HDCBRO C[NH+]1CCN(c2ccc(CNC(=O)c3ccc(NS(C)(=O)=O)cc3)cc2)CC1 ZINC000216940146 568469457 /nfs/dbraw/zinc/46/94/57/568469457.db2.gz HGILLYUSHKCRBP-UHFFFAOYSA-N 1 0 402.520 1.740 40 10 HDCBRO COc1ccc(N2CCC[N@H+](CC3CCN(C(=O)Cn4cnnn4)CC3)CC2)cc1 ZINC000012143948 558335653 /nfs/dbraw/zinc/33/56/53/558335653.db2.gz ISSBBVJIHDRIQX-UHFFFAOYSA-N 1 0 413.526 1.133 40 10 HDCBRO CCN(CC)C(=O)CC[C@@H]1CNC(=O)[C@@H]2C[C@H]([NH2+]Cc3ccc(N(C)C)cc3)CN21 ZINC000022936978 291192575 /nfs/dbraw/zinc/19/25/75/291192575.db2.gz HBRPHZGSUJGYHX-TYPHKJRUSA-N 1 0 415.582 1.432 40 10 biogenic,in-vitro HDCBRO C[NH+]1CCN(c2ccc(CNC(=O)c3cccc(NS(C)(=O)=O)c3)cc2)CC1 ZINC000216944003 568469602 /nfs/dbraw/zinc/46/96/02/568469602.db2.gz NQPTVCPXRPMGHT-UHFFFAOYSA-N 1 0 402.520 1.740 40 10 HDCBRO NC(=O)C1(N2CCOCC2)CC[NH+](Cc2ccc(N3CCCCC3)cc2F)CC1 ZINC000019658187 558950156 /nfs/dbraw/zinc/95/01/56/558950156.db2.gz LLLXXENTJKUZTK-UHFFFAOYSA-N 1 0 404.530 1.968 40 10 HDCBRO CN(c1ccccc1C(=O)NCc1ccc(N2CC[NH+](C)CC2)cc1)S(C)(=O)=O ZINC000216938789 568469495 /nfs/dbraw/zinc/46/94/95/568469495.db2.gz IRPPDVZJACMYHD-UHFFFAOYSA-N 1 0 416.547 1.764 40 10 HDCBRO COC(=O)C1=C(O)NC(N2CCN(c3ccc(OC)cc3)CC2)=[NH+][C@@H]1c1ccccc1 ZINC000019818052 558288141 /nfs/dbraw/zinc/28/81/41/558288141.db2.gz YNEWHQQBTHPRQB-WOJBJXKFSA-N 1 0 422.485 1.834 40 10 HDCBRO COC(=O)c1ccc(CS(=O)(=O)NCc2ccc(N3CC[NH+](C)CC3)cc2)cc1 ZINC000217018162 568470228 /nfs/dbraw/zinc/47/02/28/568470228.db2.gz SQYNFCVFEHVQHZ-UHFFFAOYSA-N 1 0 417.531 1.845 40 10 HDCBRO CNS(=O)(=O)c1cccc(C(=O)NCc2ccc(N3CC[NH+](C)CC3)cc2)c1 ZINC000225415768 568635794 /nfs/dbraw/zinc/63/57/94/568635794.db2.gz XYZXRNBIGVAJRC-UHFFFAOYSA-N 1 0 402.520 1.277 40 10 HDCBRO COC(=O)C1=C(O)NC(N2CCN(c3ccc(OC)cc3)CC2)=[NH+][C@@H]1c1ccccc1 ZINC000019818053 523669670 /nfs/dbraw/zinc/66/96/70/523669670.db2.gz YNEWHQQBTHPRQB-VQTJNVASSA-N 1 0 422.485 1.834 40 10 HDCBRO