smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(=O)O[C@H]1C[C@@H]2[C@H](O)CC[C@H]1[N@@H+]2C 33831068 560088526 /nfs/dbraw/zinc/08/85/26/560088526.db2.gz AWNIWHJFGMITKE-KYXWUPHJSA-N 1 0 199.250 0.146 1 0 biogenic,in-vitro ACAFRO Cc1ccc(N)c[n+]1C 331602 560177931 /nfs/dbraw/zinc/17/79/31/560177931.db2.gz FRIAZNRYPWQFFM-UHFFFAOYSA-N 1 0 123.179 0.402 1 0 in-vitro ACAFRO C[n+]1ccsc1 1726982 560184426 /nfs/dbraw/zinc/18/44/26/560184426.db2.gz PIDRHKDECUFWTG-UHFFFAOYSA-N 1 0 100.166 0.573 1 0 in-vitro ACAFRO c1ccn2ccnc2c1 6567696 560206058 /nfs/dbraw/zinc/20/60/58/560206058.db2.gz UTCSSFWDNNEEBH-UHFFFAOYSA-O 1 0 119.147 0.753 1 0 in-vitro ACAFRO C[N@@H+]1CC[C@@H](Oc2cncnc2)C1 26664846 1169060805 /nfs/dbraw/zinc/06/08/05/1169060805.db2.gz DIHFLFNEOOHLIQ-MRVPVSSYSA-N 1 0 179.223 0.560 1 0 ACAFRO C[N@@H+]1CC[C@H](Oc2cncnc2)C1 26664851 1169061466 /nfs/dbraw/zinc/06/14/66/1169061466.db2.gz DIHFLFNEOOHLIQ-QMMMGPOBSA-N 1 0 179.223 0.560 1 0 ACAFRO C[N@@H+]1[C@H]2CCC[C@]1(O)CC2 900491 571679371 /nfs/dbraw/zinc/67/93/71/571679371.db2.gz BKWVNPXVPQOROM-YUMQZZPRSA-N 1 0 141.214 0.953 1 0 endogenous,in-man ACAFRO CC1=C2[NH+]=c3ccccc3=C2CCN1 100574177 571987031 /nfs/dbraw/zinc/98/70/31/571987031.db2.gz BJRYQXFFBCGJRM-UHFFFAOYSA-N 1 0 184.242 0.695 3 0 ACAFRO CCN(CC)[N+](O)=NOC 377840337 573590061 /nfs/dbraw/zinc/59/00/61/573590061.db2.gz KYXLAABPBNKUKU-UHFFFAOYSA-N 1 0 148.186 0.088 1 0 ACAFRO [NH2+]=CNC(CCCC[NH3+])C(=O)[O-] 100389328 574418464 /nfs/dbraw/zinc/41/84/64/574418464.db2.gz YKUCLWFGTFMYIO-UHFFFAOYSA-N 1 0 173.216 0.597 1 0 endogenous,in-vitro ACAFRO CCC12CN3CC[N@H+](CC(C3)[C@H]1O)C2 22874062 343082972 /nfs/dbraw/zinc/08/29/72/343082972.db2.gz NPDDLKZIGVJINF-HSOILSAZSA-N 1 0 196.294 0.005 3 0 ACAFRO C#[N+]CC 14880747 166044796 /nfs/dbraw/zinc/04/47/96/166044796.db2.gz JEGVKBYNUPNGJU-UHFFFAOYSA-N 1 0 56.088 0.969 1 0 in-vivo ACAFRO C/C=C/OC(=O)[C@@H]1CNC=[NH+]C1 13761748 166065846 /nfs/dbraw/zinc/06/58/46/166065846.db2.gz ZLPVUISIXREHMY-NSCUHMNNSA-N 1 0 168.196 0.311 1 0 ACAFRO C/N=c1\cccc([NH2+]C)n1C 169334183 166072264 /nfs/dbraw/zinc/07/22/64/166072264.db2.gz WSVFZPZEQVTWJO-CSKARUKUSA-N 1 0 151.213 0.597 1 0 ACAFRO C1=CC[NH+]=C1 38190843 166076835 /nfs/dbraw/zinc/07/68/35/166076835.db2.gz JZIBVTUXIVIFGC-UHFFFAOYSA-N 1 0 67.091 0.627 1 0 in-vitro ACAFRO C1CC[N@H+]2C[C@@H]3CON[C@H]3[C@H]2C1 263601583 166091220 /nfs/dbraw/zinc/09/12/20/166091220.db2.gz LHHRBIWZPVNRDS-IWSPIJDZSA-N 1 0 168.240 0.374 1 0 ACAFRO C1CC[N@H+]2C[C@@H]3CON[C@H]3[C@@H]2C1 263601582 166091888 /nfs/dbraw/zinc/09/18/88/166091888.db2.gz LHHRBIWZPVNRDS-HRDYMLBCSA-N 1 0 168.240 0.374 1 0 ACAFRO C1CNSC1 64624855 166097785 /nfs/dbraw/zinc/09/77/85/166097785.db2.gz CZSRXHJVZUBEGW-UHFFFAOYSA-N 1 0 89.163 0.628 1 0 in-vitro ACAFRO C1OC[C@]2(C[NH+]3CCC2CC3)O1 13454531 166109351 /nfs/dbraw/zinc/10/93/51/166109351.db2.gz UFKMZGGTOQBHQL-VIFPVBQESA-N 1 0 169.224 0.455 1 0 ACAFRO C1OC[C@@]2(C[NH+]3CCC2CC3)O1 13454528 166109667 /nfs/dbraw/zinc/10/96/67/166109667.db2.gz UFKMZGGTOQBHQL-SECBINFHSA-N 1 0 169.224 0.455 1 0 ACAFRO C=Cn1nnc(C2=CCC[N@@H+](C)C2)n1 13739821 166226208 /nfs/dbraw/zinc/22/62/08/166226208.db2.gz UDJLPNPMOSITJT-UHFFFAOYSA-N 1 0 191.238 0.493 1 0 ACAFRO CC(=O)N1C[C@@H]2C[C@H](C1)C[N@H+](C)C2 103243613 166267278 /nfs/dbraw/zinc/26/72/78/166267278.db2.gz SHEHHGYDWAHSHH-AOOOYVTPSA-N 1 0 182.267 0.416 1 0 ACAFRO CC(=O)OCC[n+]1ccccc1 5431925 166288254 /nfs/dbraw/zinc/28/82/54/166288254.db2.gz LAWNEQSYVWOOLN-UHFFFAOYSA-N 1 0 166.200 0.537 1 0 ACAFRO CC(=O)O[C@@H]1CC[C@@H]2CC[C@H]1[NH2+]2 13779732 166289990 /nfs/dbraw/zinc/28/99/90/166289990.db2.gz BNWAMMIACLCTHQ-DJLDLDEBSA-N 1 0 169.224 0.833 1 0 ACAFRO CC(=O)O[C@@H]1C[C@@H]2C[C@H]1C[N@H+]2C 95613088 166290444 /nfs/dbraw/zinc/29/04/44/166290444.db2.gz QDLIBTCSVUNEMX-XHNCKOQMSA-N 1 0 169.224 0.642 1 0 ACAFRO CC(=O)O[C@@H]1C[C@H]2C[C@@H]1[N@H+](C)C2 26279157 166290489 /nfs/dbraw/zinc/29/04/89/166290489.db2.gz RUJWXIZWLKRTGN-HRDYMLBCSA-N 1 0 169.224 0.642 1 0 ACAFRO CC(=O)O[C@@H]1C[C@H]2C[C@@H]1C[N@H+]2C 13456312 166291215 /nfs/dbraw/zinc/29/12/15/166291215.db2.gz QDLIBTCSVUNEMX-IWSPIJDZSA-N 1 0 169.224 0.642 1 0 ACAFRO CC(=O)O[C@H]1CC[C@@H]2CC[C@H]1[NH2+]2 13779731 166292331 /nfs/dbraw/zinc/29/23/31/166292331.db2.gz BNWAMMIACLCTHQ-YIZRAAEISA-N 1 0 169.224 0.833 1 0 ACAFRO CC(=O)O[C@H]1C[C@H]2CC(=O)C[C@@H]1[NH2+]2 26179260 166292627 /nfs/dbraw/zinc/29/26/27/166292627.db2.gz OPPJXHRIIJKDFH-YEPSODPASA-N 1 0 183.207 0.012 1 0 ACAFRO CC(=O)O[C@H]1C[C@@H]2C[C@H]1C[N@H+]2C 95553017 166293026 /nfs/dbraw/zinc/29/30/26/166293026.db2.gz QDLIBTCSVUNEMX-CIUDSAMLSA-N 1 0 169.224 0.642 1 0 ACAFRO CC(=O)O[C@H]1C[C@H]2C[C@@H]1[N@H+](C)C2 36288999 166293069 /nfs/dbraw/zinc/29/30/69/166293069.db2.gz RUJWXIZWLKRTGN-VGMNWLOBSA-N 1 0 169.224 0.642 1 0 ACAFRO CC(=O)O[C@H]1C[C@H]2C[C@@H]1C[N@H+]2C 13456315 166293079 /nfs/dbraw/zinc/29/30/79/166293079.db2.gz QDLIBTCSVUNEMX-HLTSFMKQSA-N 1 0 169.224 0.642 1 0 ACAFRO CC(C)C(=O)N1C[C@@H]2C[NH2+]C[C@@H](C2)C1 103243631 166424529 /nfs/dbraw/zinc/42/45/29/166424529.db2.gz IWPPBJFNTXUNGJ-AOOOYVTPSA-N 1 0 196.294 0.710 1 0 ACAFRO CCCC(=O)N1C[C@@H]2C[NH2+]C[C@@H](C2)C1 103243628 166823030 /nfs/dbraw/zinc/82/30/30/166823030.db2.gz VASDDDNKICCHAA-AOOOYVTPSA-N 1 0 196.294 0.854 1 0 ACAFRO CCCCN1C(N)=[NH+]C[C@@H]1[C@@H](C)O 12726849 166888758 /nfs/dbraw/zinc/88/87/58/166888758.db2.gz NPGWXICYQBZUJF-HTQZYQBOSA-N 1 0 185.271 0.166 3 0 ACAFRO CCCCN1C(N)=[NH+]C[C@@H]1[C@H](C)O 12726851 166888968 /nfs/dbraw/zinc/88/89/68/166888968.db2.gz NPGWXICYQBZUJF-JGVFFNPUSA-N 1 0 185.271 0.166 3 0 ACAFRO CCC[n+]1cnc(N)c2nc[nH]c21 72481935 167095845 /nfs/dbraw/zinc/09/58/45/167095845.db2.gz NWGQANGXZAPGHN-UHFFFAOYSA-O 1 0 178.219 0.238 2 0 ACAFRO CCC[n+]1ccc(N)cc1 6138974 167096658 /nfs/dbraw/zinc/09/66/58/167096658.db2.gz GTCDMBKNJFDSLO-UHFFFAOYSA-O 1 0 137.206 0.966 1 0 ACAFRO CCCn1oc2c(c1=O)CC[NH2+]CC2 4370 167124338 /nfs/dbraw/zinc/12/43/38/167124338.db2.gz WGBUQJHROJPRNM-UHFFFAOYSA-N 1 0 196.250 0.540 1 0 ACAFRO CC[N@H+](C)Cc1cnc(C)nc1N 5839322 167145934 /nfs/dbraw/zinc/14/59/34/167145934.db2.gz UMZINNCUCWRLDQ-UHFFFAOYSA-N 1 0 180.255 0.819 1 0 in-vivo ACAFRO CCN1C(=O)O[C@]2(CC[N@H+](C)C2)C1=O 13832505 167198956 /nfs/dbraw/zinc/19/89/56/167198956.db2.gz LUQZBZMWGAGZAU-VIFPVBQESA-N 1 0 198.222 0.059 1 0 ACAFRO CCN1C(=O)O[C@@]2(CC[N@H+](C)C2)C1=O 13832504 167198984 /nfs/dbraw/zinc/19/89/84/167198984.db2.gz LUQZBZMWGAGZAU-SECBINFHSA-N 1 0 198.222 0.059 1 0 ACAFRO CC[N@@H+]1C[C@H]2C[C@H](CN(C(C)=O)C2)C1 103243615 167227855 /nfs/dbraw/zinc/22/78/55/167227855.db2.gz UPMLHDQEUSGTQG-PHIMTYICSA-N 1 0 196.294 0.807 1 0 ACAFRO CCOC(=O)c1cc[n+](C)c(F)c1 29408861 167370330 /nfs/dbraw/zinc/37/03/30/167370330.db2.gz DWUQCRVXZUUQJS-UHFFFAOYSA-N 1 0 184.190 0.827 1 0 ACAFRO CCOC[C@H]1[C@@H]2C[NH2+]C[C@@]21C 84632768 167397688 /nfs/dbraw/zinc/39/76/88/167397688.db2.gz YUSAYELUMYRKMP-CIUDSAMLSA-N 1 0 155.241 0.878 1 0 ACAFRO CC[C@@H](C)[C@@H](C)[C@@H](O)C[NH3+] 28222936 167484608 /nfs/dbraw/zinc/48/46/08/167484608.db2.gz ZGBXENYCJBQTCS-PRJMDXOYSA-N 1 0 145.246 0.988 1 0 ACAFRO CN(C)C(=O)N1C[C@@H]2C[NH2+]C[C@@H](C2)C1 103243597 167825272 /nfs/dbraw/zinc/82/52/72/167825272.db2.gz CKPNFDZYSLSHEO-DTORHVGOSA-N 1 0 197.282 0.209 1 0 ACAFRO CN(C)C(=O)O[C@H]1C[C@H]2CCC[C@@H]1[NH2+]2 26567210 167826430 /nfs/dbraw/zinc/82/64/30/167826430.db2.gz UDBDFXRMZNLBFC-VGMNWLOBSA-N 1 0 198.266 0.968 1 0 ACAFRO C[NH+](C)C[C@@]1(O)C=CCC1 40565801 167842764 /nfs/dbraw/zinc/84/27/64/167842764.db2.gz UJUUZNYWKKOIEB-MRVPVSSYSA-N 1 0 141.214 0.629 1 0 ACAFRO C[NH+](C)C[C@]1(O)C=CCC1 40565803 167845373 /nfs/dbraw/zinc/84/53/73/167845373.db2.gz UJUUZNYWKKOIEB-QMMMGPOBSA-N 1 0 141.214 0.629 1 0 ACAFRO CN1CC[NH+]=C1Nc1cccnc1 13491693 167919032 /nfs/dbraw/zinc/91/90/32/167919032.db2.gz AJMCZTATTXWILJ-UHFFFAOYSA-N 1 0 176.223 0.795 1 0 ACAFRO CN1O[C@@]2(CC1=O)C[C@@H]1CC[C@H](C2)[NH2+]1 101551379 167947349 /nfs/dbraw/zinc/94/73/49/167947349.db2.gz UXKQUHLBCZAYPR-DIYOJNKTSA-N 1 0 196.250 0.433 1 0 ACAFRO CNC(=O)[C@@H]1C[C@H]2C[NH2+]C[C@H](C2)C1 101688873 167970660 /nfs/dbraw/zinc/97/06/60/167970660.db2.gz HCZNYXWSHKDVMC-BRPSZJMVSA-N 1 0 182.267 0.368 1 0 ACAFRO C[NH2+]CCCN(C=O)c1cc[nH]c1 40979438 167992932 /nfs/dbraw/zinc/99/29/32/167992932.db2.gz PWAHPDLRHBCVEU-UHFFFAOYSA-N 1 0 181.239 0.587 1 0 ACAFRO CNN1CCSC1=[NH2+] 59948064 168026218 /nfs/dbraw/zinc/02/62/18/168026218.db2.gz LRZPCIKDNSMCTH-UHFFFAOYSA-N 1 0 131.204 0.104 1 0 ACAFRO CNc1cncc(N(C)C)c1C[NH3+] 28111629 168069514 /nfs/dbraw/zinc/06/95/14/168069514.db2.gz AWVIXFRXKJBBDX-UHFFFAOYSA-N 1 0 180.255 0.648 1 0 ACAFRO COC(=O)C1C[C@H]2C[NH2+]C[C@@H](C1)C2 96273367 168083583 /nfs/dbraw/zinc/08/35/83/168083583.db2.gz KKVXYSUHTSIQME-JVHMLUBASA-N 1 0 183.251 0.795 1 0 ACAFRO COC(=O)N1C[C@@H]2C[NH2+]C[C@@H](C2)C1 96273337 168100484 /nfs/dbraw/zinc/10/04/84/168100484.db2.gz MRSAIDFRTZWWBE-OCAPTIKFSA-N 1 0 184.239 0.294 1 0 ACAFRO 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CN1CCCN([C@@H]2CC[NH2+]C2)C1=O 107129709 351717983 /nfs/dbraw/zinc/71/79/83/351717983.db2.gz PHAJPZFFTUTAAX-MRVPVSSYSA-N 1 0 183.255 0.106 2 0 ACAFRO CN1CCCN([C@@H]2CCC[NH2+]C2)C1=O 107140659 351718009 /nfs/dbraw/zinc/71/80/09/351718009.db2.gz QPTJYCCDWKOHIT-SECBINFHSA-N 1 0 197.282 0.496 2 0 ACAFRO CN1CCCN(C2CC[NH2+]CC2)C1=O 107140654 351718141 /nfs/dbraw/zinc/71/81/41/351718141.db2.gz DXRIZBVZZKKYJU-UHFFFAOYSA-N 1 0 197.282 0.496 2 0 ACAFRO CN1CCCN([C@H]2CC[NH2+]C2)C1=O 107129713 351718161 /nfs/dbraw/zinc/71/81/61/351718161.db2.gz PHAJPZFFTUTAAX-QMMMGPOBSA-N 1 0 183.255 0.106 2 0 ACAFRO CN1CCCN([C@H]2CCC[NH2+]C2)C1=O 107140662 351718228 /nfs/dbraw/zinc/71/82/28/351718228.db2.gz QPTJYCCDWKOHIT-VIFPVBQESA-N 1 0 197.282 0.496 2 0 ACAFRO