smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[N+]12CCCC[C@H]1CCC(=C(c1cccs1)c1cccs1)C2 ZINC000000000783 563211328 /nfs/dbraw/zinc/21/13/28/563211328.db2.gz ZGSDGGRVFIYKKE-DJZRFWRSSA-N 1 0 330.542 5.404 40 5 EKBBRO C[N+](C)(Cc1sc(Cl)c(Cl)c1Cl)Cc1ccccc1 ZINC000000054884 209392985 /nfs/dbraw/zinc/39/29/85/209392985.db2.gz ASWWQELCSRAEJM-UHFFFAOYSA-N 1 0 335.707 5.485 40 5 EKBBRO Cc1cc2c3cc(F)ccc3[n+](C)c3c4cc(F)ccc4n(C)c(c1)c23 ZINC000001551456 563950687 /nfs/dbraw/zinc/95/06/87/563950687.db2.gz FJUYVGXXNUNWDT-UHFFFAOYSA-N 1 0 347.388 5.049 40 5 in-vivo EKBBRO CC(C)(C)[N+](Cc1ccccc1)(Cc1ccccc1)Cc1ccccc1 ZINC000001555738 563391863 /nfs/dbraw/zinc/39/18/63/563391863.db2.gz OLGZVHCXICGDKC-UHFFFAOYSA-N 1 0 344.522 6.202 40 5 EKBBRO C[N+](C)(C)[C@]1(Cc2ccccc2)c2ccccc2-c2ccc(Cl)cc21 ZINC000001556888 563391872 /nfs/dbraw/zinc/39/18/72/563391872.db2.gz VVDBVFRWTHBLTO-HSZRJFAPSA-N 1 0 348.897 5.513 40 5 EKBBRO C[n+]1c2ccccc2c2ccc(N)cc2c1-c1cccc2ccccc21 ZINC000001557267 209758827 /nfs/dbraw/zinc/75/88/27/209758827.db2.gz XMNWQKAREPVTCG-UHFFFAOYSA-N 1 0 335.430 5.220 40 5 EKBBRO Nc1cc2c3ccccc3[n+](Cc3ccccc3)cc2c2ccccc12 ZINC000001558276 209758756 /nfs/dbraw/zinc/75/87/56/209758756.db2.gz YLJSJJVCTIUILC-UHFFFAOYSA-O 1 0 335.430 5.064 40 5 EKBBRO CC1(C)CCCc2c(-c3ccccc3)cc3c4ccccc4cc[n+]3c21 ZINC000001562816 563391986 /nfs/dbraw/zinc/39/19/86/563391986.db2.gz TXBOQGXKXPOUGU-UHFFFAOYSA-N 1 0 338.474 5.859 40 5 EKBBRO Brc1cccc[n+]1Cc1cc2ccccc2c2ccccc12 ZINC000001578121 209761687 /nfs/dbraw/zinc/76/16/87/209761687.db2.gz PFVQIZKRNKMTKK-UHFFFAOYSA-N 1 0 349.251 5.091 40 5 EKBBRO C[N+](C)(C)CCCN1c2ccccc2Sc2ccc(Cl)cc21 ZINC000001677751 563402383 /nfs/dbraw/zinc/40/23/83/563402383.db2.gz RGKWYLVIZNCRIY-UHFFFAOYSA-N 1 0 333.908 5.039 40 5 EKBBRO C[N+](C)(C)C1(Cc2ccc(Cl)cc2)c2ccccc2-c2ccccc21 ZINC000001724880 563407207 /nfs/dbraw/zinc/40/72/07/563407207.db2.gz KAZZHNORCHKEQA-UHFFFAOYSA-N 1 0 348.897 5.513 40 5 EKBBRO C[N+](C)(Cc1ccc(Cl)cc1)C1c2ccccc2-c2ccccc21 ZINC000001724884 563407236 /nfs/dbraw/zinc/40/72/36/563407236.db2.gz KQDMEXCYWYAUDP-UHFFFAOYSA-N 1 0 334.870 5.686 40 5 EKBBRO CC[NH+](CC)C[C@H](O)c1ccc2cc(Cl)c3ccccc3c2c1 ZINC000001729630 563407814 /nfs/dbraw/zinc/40/78/14/563407814.db2.gz XDPNKNJBUWSIDX-FQEVSTJZSA-N 1 0 327.855 5.022 40 5 EKBBRO C[N+](C)(Cc1ccccc1)[C@@H]1c2ccccc2-c2ccc(Cl)cc21 ZINC000001729980 563407886 /nfs/dbraw/zinc/40/78/86/563407886.db2.gz GRNJWJGPXNJMEM-JOCHJYFZSA-N 1 0 334.870 5.686 40 5 EKBBRO C[N+](C)(C)Cc1ccccc1C=C(c1ccccc1)c1ccccc1 ZINC000002022053 563417980 /nfs/dbraw/zinc/41/79/80/563417980.db2.gz FHDHQZILHHOUCA-UHFFFAOYSA-N 1 0 328.479 5.482 40 5 EKBBRO C[N+]12CCCC[C@@H]1CCC(=C(c1cccs1)c1cccs1)C2 ZINC000003812878 210076449 /nfs/dbraw/zinc/07/64/49/210076449.db2.gz ZGSDGGRVFIYKKE-QRIPLOBPSA-N 1 0 330.542 5.404 40 5 in-man EKBBRO CCCCN(CCCC)C(=[NH2+])c1c2ccccc2nc2ccccc21 ZINC000004367284 210180198 /nfs/dbraw/zinc/18/01/98/210180198.db2.gz FVEAFPXRWABAQH-UHFFFAOYSA-N 1 0 333.479 5.616 40 5 EKBBRO CC(C)c1ccc2c(c1)CC[C@H]1[C@](C)(C[N+](C)(C)C)CCC[C@]21C ZINC000004532784 210214994 /nfs/dbraw/zinc/21/49/94/210214994.db2.gz UZIRSJWPXNPDKR-RJGXRXQPSA-N 1 0 328.564 5.527 40 5 EKBBRO CC(C)c1ccc2c(c1)CC[C@H]1[C@](C)(C[N+](C)(C)C)CCC[C@@]21C ZINC000004532786 210214546 /nfs/dbraw/zinc/21/45/46/210214546.db2.gz UZIRSJWPXNPDKR-VABKMULXSA-N 1 0 328.564 5.527 40 5 EKBBRO CC[N+]1(CC)Cc2c(c(-c3ccccc3)c3ccccc3c2Cl)C1 ZINC000004610678 210232196 /nfs/dbraw/zinc/23/21/96/210232196.db2.gz MOECYIYUTVVZRV-UHFFFAOYSA-N 1 0 336.886 6.030 40 5 EKBBRO Cc1ccc2ccccc2c1C(=[NH2+])c1cc2ccccc2c2ccccc12 ZINC000004769017 210274120 /nfs/dbraw/zinc/27/41/20/210274120.db2.gz SPXGNEIIKGLLKJ-UHFFFAOYSA-N 1 0 345.445 6.871 40 5 EKBBRO C[N+](CCOCc1ccccc1)(Cc1ccccc1)Cc1ccccc1 ZINC000005003703 210358677 /nfs/dbraw/zinc/35/86/77/210358677.db2.gz MEKNAUAHBLOONK-UHFFFAOYSA-N 1 0 346.494 5.050 40 5 EKBBRO CC[N+](C)(CC)[C@@H](C)CN1c2ccccc2Sc2ccccc21 ZINC000005140191 564111768 /nfs/dbraw/zinc/11/17/68/564111768.db2.gz OYNZUMHFXZTHKH-INIZCTEOSA-N 1 0 327.517 5.164 40 5 EKBBRO CC[N+](C)(CC)[C@H](C)CN1c2ccccc2Sc2ccccc21 ZINC000005140192 564111754 /nfs/dbraw/zinc/11/17/54/564111754.db2.gz OYNZUMHFXZTHKH-MRXNPFEDSA-N 1 0 327.517 5.164 40 5 EKBBRO CC[N+](C)(CC)C[C@@H](C)N1c2ccccc2Sc2ccccc21 ZINC000005333406 563527228 /nfs/dbraw/zinc/52/72/28/563527228.db2.gz MJBDDWQDNXWQJT-MRXNPFEDSA-N 1 0 327.517 5.164 40 5 EKBBRO CC[N+](C)(CC)C[C@H](C)N1c2ccccc2Sc2ccccc21 ZINC000005333408 563527143 /nfs/dbraw/zinc/52/71/43/563527143.db2.gz MJBDDWQDNXWQJT-INIZCTEOSA-N 1 0 327.517 5.164 40 5 EKBBRO CC[N+](CC)(CC)CCN1c2ccccc2Sc2ccccc21 ZINC000005333428 563527130 /nfs/dbraw/zinc/52/71/30/563527130.db2.gz YYNQRYCFOOLTFV-UHFFFAOYSA-N 1 0 327.517 5.166 40 5 EKBBRO C[N+](C)(C)[C@@]1(Cc2ccccc2)c2ccccc2-c2ccc(Cl)cc21 ZINC000005410936 210459646 /nfs/dbraw/zinc/45/96/46/210459646.db2.gz VVDBVFRWTHBLTO-QHCPKHFHSA-N 1 0 348.897 5.513 40 5 EKBBRO S=C1S[N+](Cc2ccccc2)(C2CCCCC2)C2=C1CCCC2 ZINC000005683495 210515698 /nfs/dbraw/zinc/51/56/98/210515698.db2.gz ISAODXFETDBOHH-UHFFFAOYSA-N 1 0 344.569 6.153 40 5 EKBBRO CC[NH+](CC)C[C@@H](O)c1ccc2cc(Cl)c3ccccc3c2c1 ZINC000006382482 563566602 /nfs/dbraw/zinc/56/66/02/563566602.db2.gz XDPNKNJBUWSIDX-HXUWFJFHSA-N 1 0 327.855 5.022 40 5 EKBBRO O=[N+]([O-])c1ccc2c3ccc([N+](=O)[O-])cc3[s+](C(F)(F)F)c2c1 ZINC000016159117 211888000 /nfs/dbraw/zinc/88/80/00/211888000.db2.gz MGAAHAGXOWKGJE-UHFFFAOYSA-N 1 0 343.262 5.035 40 5 EKBBRO CC1=NC2(C[N+]1(Cc1ccccc1)Cc1ccccc1)CCCCC2 ZINC000031947323 563913234 /nfs/dbraw/zinc/91/32/34/563913234.db2.gz ISSURZJSBVQDSR-UHFFFAOYSA-N 1 0 333.499 5.339 40 5 EKBBRO Cc1ccc2c(c1)c(-c1c(C)cc(C)cc1C)c1cc(C)ccc1[n+]2C ZINC000045028201 213702240 /nfs/dbraw/zinc/70/22/40/213702240.db2.gz OZQVMCWRPVWJTF-UHFFFAOYSA-N 1 0 340.490 6.027 40 5 EKBBRO CC1(C)c2ccccc2C(c2ccccc2)(c2ccccc2)[N+]1(C)C ZINC000104072095 219344453 /nfs/dbraw/zinc/34/44/53/219344453.db2.gz IVGHLDJHEABFIL-UHFFFAOYSA-N 1 0 328.479 5.304 40 5 EKBBRO C[N+](C)(Cc1ccccc1)[C@H]1c2ccccc2-c2ccc(Cl)cc21 ZINC000104154132 204099001 /nfs/dbraw/zinc/09/90/01/204099001.db2.gz GRNJWJGPXNJMEM-QFIPXVFZSA-N 1 0 334.870 5.686 40 5 EKBBRO C[N@@+]12CCCC[C@H]1CCC(=C(c1cccs1)c1cccs1)C2 ZINC000253589934 564132236 /nfs/dbraw/zinc/13/22/36/564132236.db2.gz ZGSDGGRVFIYKKE-JXFKEZNVSA-N 1 0 330.542 5.404 40 5 EKBBRO S=C1S[N@@+](Cc2ccccc2)(C2CCCCC2)C2=C1CCCC2 ZINC000254815866 564132264 /nfs/dbraw/zinc/13/22/64/564132264.db2.gz ISAODXFETDBOHH-NRFANRHFSA-N 1 0 344.569 6.153 40 5 EKBBRO S=C1S[N@+](Cc2ccccc2)(C2CCCCC2)C2=C1CCCC2 ZINC000254815867 564132266 /nfs/dbraw/zinc/13/22/66/564132266.db2.gz ISAODXFETDBOHH-OAQYLSRUSA-N 1 0 344.569 6.153 40 5 EKBBRO S=C(Nc1ccc2cc3ccccc3nc2c1)NC1CCCCC1 ZINC000409188499 563970693 /nfs/dbraw/zinc/97/06/93/563970693.db2.gz CCXOTTPHZUXEEH-UHFFFAOYSA-N 1 0 335.476 5.007 40 5 EKBBRO