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+]1nc2ccccc2c2ccccc21 6519959 486710489 /nfs/dbraw/zinc/71/04/89/486710489.db2.gz LLOCPRUJBMSADG-UHFFFAOYSA-N 1 0 195.245 2.213 40 5 AEBBRO C[C@]1(C[N+](C)(C)C)C[C@@H]2C=C[C@H]1C2 4915126 342996895 /nfs/dbraw/zinc/99/68/95/342996895.db2.gz CYNGRISEYDKTSR-GRYCIOLGSA-N 1 0 180.315 2.295 40 5 AEBBRO C/C=C/C[N+](CC)(CC)CC 3164407 166063638 /nfs/dbraw/zinc/06/36/38/166063638.db2.gz ANCIIONCUZVYLG-WEVVVXLNSA-N 1 0 156.293 2.439 40 5 AEBBRO C1CCC[N+]2(CC1)CCCC2 1646418 166091110 /nfs/dbraw/zinc/09/11/10/166091110.db2.gz VNUXAPVEPNRKNT-UHFFFAOYSA-N 1 0 154.277 2.171 40 5 AEBBRO CC(=O)c1ccc(C[N+](C)(C)C)cc1 2381226 166326284 /nfs/dbraw/zinc/32/62/84/166326284.db2.gz OKOYPYSDVQITNZ-UHFFFAOYSA-N 1 0 192.282 2.095 40 5 AEBBRO CC(C)(Cl)CCC[N+](C)(C)C 162344 166398330 /nfs/dbraw/zinc/39/83/30/166398330.db2.gz VDIHNGJPXWUWMH-UHFFFAOYSA-N 1 0 178.727 2.490 40 5 AEBBRO CCCC[N+](C)(CCO)CCCC 3631464 166930527 /nfs/dbraw/zinc/93/05/27/166930527.db2.gz LERGNLHMQHBKIS-UHFFFAOYSA-N 1 0 188.335 2.026 40 5 AEBBRO CC[N+](C)(C)Cc1ccc(OC)cc1 1691041 167712416 /nfs/dbraw/zinc/71/24/16/167712416.db2.gz CBIBQLADSXHQTP-UHFFFAOYSA-N 1 0 194.298 2.292 40 5 AEBBRO CC[N+](CC)(CC)CCCF 72266197 167713965 /nfs/dbraw/zinc/71/39/65/167713965.db2.gz GLPOPYQXJOUMLL-UHFFFAOYSA-N 1 0 162.272 2.223 40 5 AEBBRO CC[N+]1(CC)C[C@@H]2CC[C@H]1C2 1609653 167713977 /nfs/dbraw/zinc/71/39/77/167713977.db2.gz NGYWTSGYWOEPLB-ZJUUUORDSA-N 1 0 154.277 2.025 40 5 AEBBRO CC[N+]1(C)Cc2ccccc2C1 1691045 167714312 /nfs/dbraw/zinc/71/43/12/167714312.db2.gz TVDILEYIWBJBHK-UHFFFAOYSA-N 1 0 162.256 2.167 40 5 AEBBRO COc1ccc([N+](=O)[O-])cc1[N+]#N 6018700 168260663 /nfs/dbraw/zinc/26/06/63/168260663.db2.gz BUADGGPZZZMHBR-UHFFFAOYSA-N 1 0 180.143 2.088 40 5 AEBBRO C[C@@H]1CCCC[N+]12CCCC2 4747947 168420533 /nfs/dbraw/zinc/42/05/33/168420533.db2.gz OBYXIYGMHYKCLX-SNVBAGLBSA-N 1 0 154.277 2.169 40 5 AEBBRO C[C@@]1(C[N+](C)(C)C)C[C@@H]2C=C[C@H]1C2 4915134 168500362 /nfs/dbraw/zinc/50/03/62/168500362.db2.gz CYNGRISEYDKTSR-WOPDTQHZSA-N 1 0 180.315 2.295 40 5 AEBBRO Cc1cc([N+](=O)[O-])ccc1[N+]#N 4416636 168784947 /nfs/dbraw/zinc/78/49/47/168784947.db2.gz RNBOFGSATMLBRI-UHFFFAOYSA-N 1 0 164.144 2.388 40 5 AEBBRO Cc1ccc([N+]#N)c([N+](=O)[O-])c1 6070711 168845467 /nfs/dbraw/zinc/84/54/67/168845467.db2.gz OAZDQIRBVZYONU-UHFFFAOYSA-N 1 0 164.144 2.388 40 5 AEBBRO Nc1ccc2ccc3cccc[n+]3c2c1 336862 169294529 /nfs/dbraw/zinc/29/45/29/169294529.db2.gz XJBARQYBLOTCGR-UHFFFAOYSA-O 1 0 195.245 2.161 40 5 AEBBRO Nc1ccc2c(ccc3cccc[n+]32)c1 1697986 169294902 /nfs/dbraw/zinc/29/49/02/169294902.db2.gz YBLLGWVCZXBTMK-UHFFFAOYSA-N 1 0 195.245 2.161 40 5 AEBBRO O=[N+]([O-])c1cccc([C@@H]2CCC[NH2+]2)c1 19387488 169414463 /nfs/dbraw/zinc/41/44/63/169414463.db2.gz GWKHUTICOQRERL-JTQLQIEISA-N 1 0 192.218 2.019 40 5 AEBBRO C#[N+]c1ccc(OC)c([N+](=O)[O-])c1 104513879 169467916 /nfs/dbraw/zinc/46/79/16/169467916.db2.gz GSNOHWRSPYYKTN-UHFFFAOYSA-N 1 0 178.147 2.154 40 5 AEBBRO C#[N+]c1cccc([N+](=O)[O-])c1 95697861 169468817 /nfs/dbraw/zinc/46/88/17/169468817.db2.gz YZCSJSFXYQDTCK-UHFFFAOYSA-N 1 0 148.121 2.146 40 5 AEBBRO C[N+]1(Cc2ccco2)CCCCC1 5732631 171018449 /nfs/dbraw/zinc/01/84/49/171018449.db2.gz XLAJLNVGZYVKOT-UHFFFAOYSA-N 1 0 180.271 2.410 40 5 AEBBRO N#[N+]c1ccccc1[N+](=O)[O-] 6095483 171019410 /nfs/dbraw/zinc/01/94/10/171019410.db2.gz AYTSDBGAHOKDHJ-UHFFFAOYSA-N 1 0 150.117 2.079 40 5 in-vitro AEBBRO C[N+](C)(C)c1ccc2ccccc2n1 31947635 171049720 /nfs/dbraw/zinc/04/97/20/171049720.db2.gz SOSUFSOHMRCMBN-UHFFFAOYSA-N 1 0 187.266 2.432 40 5 AEBBRO N#[N+]c1ccc(F)c([N+](=O)[O-])c1 34555027 171056652 /nfs/dbraw/zinc/05/66/52/171056652.db2.gz WIPKVLNFSUVORE-UHFFFAOYSA-N 1 0 168.107 2.218 40 5 AEBBRO C[N+]1(C)CCC2=C[C@H]3C=C[C@@H]2[C@@H]1C=C3 1711620 171162962 /nfs/dbraw/zinc/16/29/62/171162962.db2.gz ALKOMVSGHSDYAU-DRZSPHRISA-N 1 0 188.294 2.134 40 5 AEBBRO CC[N+](C)(C)Cc1cccc(OC)c1 1348 342923697 /nfs/dbraw/zinc/92/36/97/342923697.db2.gz AAKPJTCJKGHSJF-UHFFFAOYSA-N 1 0 194.298 2.292 40 5 in-man AEBBRO C[n+]1cc2cccnc2c2ccccc21 331419 342933554 /nfs/dbraw/zinc/93/35/54/342933554.db2.gz IBODYSSLGFOYFW-UHFFFAOYSA-N 1 0 195.245 2.213 40 5 AEBBRO C[n+]1cccc2ccc3cccnc3c21 392726 342936807 /nfs/dbraw/zinc/93/68/07/342936807.db2.gz OMFCMNFXRVWLSZ-UHFFFAOYSA-N 1 0 195.245 2.213 40 5 AEBBRO CC[N+]1(CC)C[C@H]2CC[C@@H]1C2 1609652 342952012 /nfs/dbraw/zinc/95/20/12/342952012.db2.gz NGYWTSGYWOEPLB-VHSXEESVSA-N 1 0 154.277 2.025 40 5 AEBBRO CC[N+]1(C)CC2CCC(CC2)C1 1609663 342952041 /nfs/dbraw/zinc/95/20/41/342952041.db2.gz AFJDLJMCNOGZFT-UHFFFAOYSA-N 1 0 168.304 2.273 40 5 AEBBRO CC[N+](C)(C)c1ccccc1 1627261 342953016 /nfs/dbraw/zinc/95/30/16/342953016.db2.gz OZBUYAXBRBBLTB-UHFFFAOYSA-N 1 0 150.245 2.273 40 5 AEBBRO C[N+](C)(C)/C=C/c1ccccc1 1641101 342953667 /nfs/dbraw/zinc/95/36/67/342953667.db2.gz PYYRANPBSQQMED-MDZDMXLPSA-N 1 0 162.256 2.364 40 5 AEBBRO C[C@H]1CCCC[N+]12CCCC2 1646417 342953993 /nfs/dbraw/zinc/95/39/93/342953993.db2.gz OBYXIYGMHYKCLX-JTQLQIEISA-N 1 0 154.277 2.169 40 5 AEBBRO CC1CC[N+]2(CCCCC2)CC1 1646422 342954012 /nfs/dbraw/zinc/95/40/12/342954012.db2.gz NEGGJIFABNGLEZ-UHFFFAOYSA-N 1 0 168.304 2.417 40 5 AEBBRO Cc1ccc([N+](C)(C)C)cc1 1669507 342955935 /nfs/dbraw/zinc/95/59/35/342955935.db2.gz OVMCHIQZLWXXEU-UHFFFAOYSA-N 1 0 150.245 2.192 40 5 AEBBRO C[N+](C)(C)CC1CCCCC1 1685639 342958234 /nfs/dbraw/zinc/95/82/34/342958234.db2.gz OWGXKMHHOLPFAN-UHFFFAOYSA-N 1 0 156.293 2.273 40 5 AEBBRO C[N+](C)(C)CSc1ccccc1 1688769 342958804 /nfs/dbraw/zinc/95/88/04/342958804.db2.gz LRVSLZFZFFBLQU-UHFFFAOYSA-N 1 0 182.312 2.442 40 5 AEBBRO CC[N+](C)(C)Cc1ccccc1 1690603 342958952 /nfs/dbraw/zinc/95/89/52/342958952.db2.gz ODRZUUBZEIXMOS-UHFFFAOYSA-N 1 0 164.272 2.283 40 5 world AEBBRO CC[N+](C)(C)Cc1ccccc1OC 1691042 342958980 /nfs/dbraw/zinc/95/89/80/342958980.db2.gz NOQNZWQXKMLSCD-UHFFFAOYSA-N 1 0 194.298 2.292 40 5 AEBBRO CC[N+](C)(C)Cc1cccs1 1691040 342959012 /nfs/dbraw/zinc/95/90/12/342959012.db2.gz PBJRYXGOGKJYCK-UHFFFAOYSA-N 1 0 170.301 2.344 40 5 AEBBRO CC[N+](C)(C)C1CCCCC1 1720072 342962216 /nfs/dbraw/zinc/96/22/16/342962216.db2.gz XURMURYJWMFWER-UHFFFAOYSA-N 1 0 156.293 2.415 40 5 AEBBRO C[N+](C)(C)Cc1cc2ccccc2[nH]1 1733809 342962947 /nfs/dbraw/zinc/96/29/47/342962947.db2.gz LPZCYMUDPBVDSX-UHFFFAOYSA-N 1 0 189.282 2.374 40 5 AEBBRO Cc1ccc(OCC[N+](C)(C)C)cc1 1848458 342964766 /nfs/dbraw/zinc/96/47/66/342964766.db2.gz GTONJHOOJYCNOW-UHFFFAOYSA-N 1 0 194.298 2.080 40 5 AEBBRO Cc1c([N+]#N)cccc1[N+](=O)[O-] 4743130 342995043 /nfs/dbraw/zinc/99/50/43/342995043.db2.gz XPKUDDMBFBOKRD-UHFFFAOYSA-N 1 0 164.144 2.388 40 5 AEBBRO C[NH+](C)/C=C/c1ccc([N+](=O)[O-])cc1 39236884 343207513 /nfs/dbraw/zinc/20/75/13/343207513.db2.gz LPBAERIJGIWGFR-BQYQJAHWSA-N 1 0 192.218 2.127 40 5 AEBBRO CC[C@H]([NH3+])c1ccc([N+](=O)[O-])cc1 75416890 343576548 /nfs/dbraw/zinc/57/65/48/343576548.db2.gz WLNPAEJYFNAKKH-VIFPVBQESA-N 1 0 180.207 2.005 40 5 AEBBRO CC[C@@H]([NH3+])c1ccc([N+](=O)[O-])cc1 75416891 343576598 /nfs/dbraw/zinc/57/65/98/343576598.db2.gz WLNPAEJYFNAKKH-SECBINFHSA-N 1 0 180.207 2.005 40 5 AEBBRO C[C@@]1(C[N+](C)(C)C)C[C@H]2C=C[C@@H]1C2 169401860 344350764 /nfs/dbraw/zinc/35/07/64/344350764.db2.gz CYNGRISEYDKTSR-TUAOUCFPSA-N 1 0 180.315 2.295 40 5 AEBBRO C[n+]1cccc2c3cccnc3ccc21 196561236 344357671 /nfs/dbraw/zinc/35/76/71/344357671.db2.gz XFELSLPMRXAKJQ-UHFFFAOYSA-N 1 0 195.245 2.213 40 5 AEBBRO O=[N+]([O-])c1ccc([C@@H]2CCC[NH2+]2)cc1 19273214 351388553 /nfs/dbraw/zinc/38/85/53/351388553.db2.gz ZBPDTJUWRVZNPZ-JTQLQIEISA-N 1 0 192.218 2.019 40 5 AEBBRO O=[N+]([O-])c1ccc([C@H]2CCC[NH2+]2)cc1 19273217 351388705 /nfs/dbraw/zinc/38/87/05/351388705.db2.gz ZBPDTJUWRVZNPZ-SNVBAGLBSA-N 1 0 192.218 2.019 40 5 AEBBRO O=[N+]([O-])c1cccc([C@H]2CCC[NH2+]2)c1 19387491 351389660 /nfs/dbraw/zinc/38/96/60/351389660.db2.gz GWKHUTICOQRERL-SNVBAGLBSA-N 1 0 192.218 2.019 40 5 AEBBRO C#[N+]c1ccc(OC)cc1[N+](=O)[O-] 104394351 351712931 /nfs/dbraw/zinc/71/29/31/351712931.db2.gz USPQZZHWDJDWNB-UHFFFAOYSA-N 1 0 178.147 2.154 40 5 AEBBRO