smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1ccc(S)c(C=O)c1 90668822 537942402 /nfs/dbraw/zinc/94/24/02/537942402.db2.gz HQROGVVBGYLYSX-UHFFFAOYSA-N 0 2 152.218 2.096 50 0 AEAALN CNc1ccc(S)cc1 104622761 537954166 /nfs/dbraw/zinc/95/41/66/537954166.db2.gz FEIHCAFTYDPAHR-UHFFFAOYSA-N 0 2 139.223 2.017 50 0 AEAALN C[NH2+]c1ccc([S-])cc1 104622761 537954176 /nfs/dbraw/zinc/95/41/76/537954176.db2.gz FEIHCAFTYDPAHR-UHFFFAOYSA-N 0 2 139.223 2.017 50 0 AEAALN CCOC(=O)c1ccc(S)cc1 117124815 537969776 /nfs/dbraw/zinc/96/97/76/537969776.db2.gz NBBWLOJCZSYDAD-UHFFFAOYSA-N 0 2 182.244 2.152 50 0 AEAALN COc1cc(C)cc(OC)c1S 149609877 538007280 /nfs/dbraw/zinc/00/72/80/538007280.db2.gz MRGQBUSXXGLXBT-UHFFFAOYSA-N 0 2 184.260 2.301 50 0 AEAALN Cc1cc(C=O)cc(C)c1S 669372766 538442395 /nfs/dbraw/zinc/44/23/95/538442395.db2.gz ZTTBVHSVIVGPAN-UHFFFAOYSA-N 0 2 166.245 2.405 50 0 AEAALN CCC(=O)c1ccc(O)c(F)c1F 88120945 573069150 /nfs/dbraw/zinc/06/91/50/573069150.db2.gz JXNHERNGHLTOSA-UHFFFAOYSA-N 0 2 186.157 2.263 50 0 AEAALN Cc1cccc(S)c1 1574314 560182482 /nfs/dbraw/zinc/18/24/82/560182482.db2.gz WRXOZRLZDJAYDR-UHFFFAOYSA-N 0 2 124.208 2.284 50 0 in-vitro AEAALN CC1=NN(C2CCCCC2)C(=O)C1 117301152 1169157965 /nfs/dbraw/zinc/15/79/65/1169157965.db2.gz JHVUUWMFCYLLCM-UHFFFAOYSA-N 0 2 180.251 2.402 50 0 AEAALN CCCCCc1n[nH]c(=S)o1 20584072 572225494 /nfs/dbraw/zinc/22/54/94/572225494.db2.gz XAYVOBTVZMWMCQ-UHFFFAOYSA-N 0 2 172.253 2.091 50 0 AEAALN O=C(c1ccc(O)c(F)c1)C1CC1 88120949 573066600 /nfs/dbraw/zinc/06/66/00/573066600.db2.gz RRNLLJMYMDTEST-UHFFFAOYSA-N 0 2 180.178 2.124 50 0 AEAALN O=C(c1ccc(O)c(F)c1F)C1CC1 88120940 573066658 /nfs/dbraw/zinc/06/66/58/573066658.db2.gz SZQSSMFRKLWAEV-UHFFFAOYSA-N 0 2 198.168 2.263 50 0 AEAALN Cc1cc(O)c(Cl)cc1C=O 108289251 573735833 /nfs/dbraw/zinc/73/58/33/573735833.db2.gz PCMVDQOACUQATO-UHFFFAOYSA-N 0 2 170.595 2.167 50 0 AEAALN S=C1NCc2ccsc2S1 3163206 573889073 /nfs/dbraw/zinc/88/90/73/573889073.db2.gz PVVMENHULHISRO-UHFFFAOYSA-N 0 2 187.314 2.228 50 0 AEAALN Cc1ccccc1S 21303045 574413935 /nfs/dbraw/zinc/41/39/35/574413935.db2.gz LXUNZSDDXMPKLP-UHFFFAOYSA-N 0 2 124.208 2.284 50 0 endogenous,in-man AEAALN CC(C)c1cncc(S)c1 757211007 582950981 /nfs/dbraw/zinc/95/09/81/582950981.db2.gz IRAZOLXFOLNTTH-UHFFFAOYSA-N 0 2 153.250 2.494 50 0 AEAALN CCCc1cncc(S)c1 757208744 582951510 /nfs/dbraw/zinc/95/15/10/582951510.db2.gz CZJYRSWYVOIBMM-UHFFFAOYSA-N 0 2 153.250 2.323 50 0 AEAALN Sc1cncc(C2CC2)c1 757216219 582953288 /nfs/dbraw/zinc/95/32/88/582953288.db2.gz ZBDLIEQTXXMZRK-UHFFFAOYSA-N 0 2 151.234 2.248 50 0 AEAALN Sc1ccc(S)cc1 396086 583469293 /nfs/dbraw/zinc/46/92/93/583469293.db2.gz WYLQRHZSKIDFEP-UHFFFAOYSA-N 0 2 142.248 2.264 50 0 in-vitro AEAALN CCOC(=O)c1ccccc1S 21303057 136407755 /nfs/dbraw/zinc/40/77/55/136407755.db2.gz CAIKKJIIZHDMSX-UHFFFAOYSA-N 0 2 182.244 2.152 50 0 AEAALN Cc1cc(=O)oc2cc(S)ccc12 156934 342929282 /nfs/dbraw/zinc/92/92/82/342929282.db2.gz BYDNGJQDDNBAHI-UHFFFAOYSA-N 0 2 192.239 2.390 50 0 in-vitro AEAALN CC1=NN(c2ccccc2)C(=O)[C@H]1C 173031 342931308 /nfs/dbraw/zinc/93/13/08/342931308.db2.gz BQCMHLUBBYCYFL-QMMMGPOBSA-N 0 2 188.230 2.045 50 0 AEAALN CCC(=O)C=C(O)c1ccccc1 4353336 342991061 /nfs/dbraw/zinc/99/10/61/342991061.db2.gz NKXMBTKMOVMBPH-UHFFFAOYSA-N 0 2 176.215 2.239 50 0 in-vitro AEAALN Cc1cc2cc(C(=O)[O-])ccc2c[nH+]1 95630914 343684954 /nfs/dbraw/zinc/68/49/54/343684954.db2.gz JFIANAOVVFQMDM-UHFFFAOYSA-N 0 2 187.198 2.241 50 0 AEAALN Cc1ccc(-c2cc(=O)n(C)[nH]2)cc1 100231301 343713278 /nfs/dbraw/zinc/71/32/78/343713278.db2.gz DIHZEIPVIPCEON-UHFFFAOYSA-N 0 2 188.230 2.101 50 0 AEAALN CC(=O)C=C(O)c1ccc(C)s1 101835869 166239165 /nfs/dbraw/zinc/23/91/65/166239165.db2.gz SAXJMQLHGIPASO-UHFFFAOYSA-N 0 2 182.244 2.218 50 0 AEAALN CC(=O)C(C)=C(O)c1ccc(F)cc1 77278652 166295470 /nfs/dbraw/zinc/29/54/70/166295470.db2.gz AFQIVNXEPBPZJZ-SSDOTTSWSA-N 0 2 194.205 2.234 50 0 AEAALN CC(=O)C(C)=C(O)c1ccccc1 22003967 166296187 /nfs/dbraw/zinc/29/61/87/166296187.db2.gz IRNJRGVFXLVQEK-MRVPVSSYSA-N 0 2 176.215 2.094 50 0 AEAALN CC(=O)C1=C(O)c2ccccc2CC1 336711 166302578 /nfs/dbraw/zinc/30/25/78/166302578.db2.gz BSELJBOMYPMBNL-JTQLQIEISA-N 0 2 188.226 2.021 50 0 AEAALN CC(=O)C(C)=C(O)c1ccccc1 22003962 166305443 /nfs/dbraw/zinc/30/54/43/166305443.db2.gz IRNJRGVFXLVQEK-QMMMGPOBSA-N 0 2 176.215 2.094 50 0 AEAALN CC(=O)C(C)=C(O)c1ccc(F)cc1 77278650 166306472 /nfs/dbraw/zinc/30/64/72/166306472.db2.gz AFQIVNXEPBPZJZ-ZETCQYMHSA-N 0 2 194.205 2.234 50 0 AEAALN CC(=O)C1=C(O)c2ccccc2CC1 19908324 166308785 /nfs/dbraw/zinc/30/87/85/166308785.db2.gz BSELJBOMYPMBNL-SNVBAGLBSA-N 0 2 188.226 2.021 50 0 AEAALN CC(=O)c1ccc(O)c(Cl)c1 730510 166325314 /nfs/dbraw/zinc/32/53/14/166325314.db2.gz GMTSPBYBJKGPJF-UHFFFAOYSA-N 0 2 170.595 2.248 50 0 in-vitro AEAALN CC(=O)c1ccccc1S 38233997 166330395 /nfs/dbraw/zinc/33/03/95/166330395.db2.gz BUTXTARTNBKCLG-UHFFFAOYSA-N 0 2 152.218 2.178 50 0 in-vitro AEAALN CC(C)C(=O)c1ccc(O)c(F)c1 75854760 166428381 /nfs/dbraw/zinc/42/83/81/166428381.db2.gz QLQNRKFIYKTHPM-UHFFFAOYSA-N 0 2 182.194 2.370 50 0 AEAALN CCOC(=S)Nc1ccccc1 11525648 167377247 /nfs/dbraw/zinc/37/72/47/167377247.db2.gz WXNKKAIEQXMTBZ-UHFFFAOYSA-N 0 2 181.260 2.420 50 0 in-vitro AEAALN COCCOc1ccc(S)cc1 77271059 168171114 /nfs/dbraw/zinc/17/11/14/168171114.db2.gz JFEPIPILNMOARY-UHFFFAOYSA-N 0 2 184.260 2.001 50 0 in-vitro AEAALN COc1ccc(C)cc1S 33369427 168248008 /nfs/dbraw/zinc/24/80/08/168248008.db2.gz UIAYSOIPQBEGQP-UHFFFAOYSA-N 0 2 154.234 2.292 50 0 AEAALN COc1ccc(S)cc1C 35530488 168256810 /nfs/dbraw/zinc/25/68/10/168256810.db2.gz XVITXHRHLDUBTA-UHFFFAOYSA-N 0 2 154.234 2.292 50 0 AEAALN Cc1cc(C)cc([NH2+]CCC(=O)[O-])c1 3319091 168745595 /nfs/dbraw/zinc/74/55/95/168745595.db2.gz PGAGGEQLCSLYEO-UHFFFAOYSA-N 0 2 193.246 2.190 50 0 in-vitro AEAALN O=C(C=C(O)c1ccccc1)C1CC1 100621587 169317378 /nfs/dbraw/zinc/31/73/78/169317378.db2.gz ZEPXXRGMHZRBKL-UHFFFAOYSA-N 0 2 188.226 2.239 50 0 in-vitro AEAALN O=C(Nc1ccc(S)cc1)C1CC1 19872848 169331956 /nfs/dbraw/zinc/33/19/56/169331956.db2.gz GWSVARXVWRFLLY-UHFFFAOYSA-N 0 2 193.271 2.324 50 0 AEAALN O=C(Nc1cccc(S)c1)C1CC1 95099735 169332212 /nfs/dbraw/zinc/33/22/12/169332212.db2.gz NSSXMJCBGMJSLI-UHFFFAOYSA-N 0 2 193.271 2.324 50 0 AEAALN O=C([O-])c1cn(C2CCCCC2)c[nH+]1 82530785 169359473 /nfs/dbraw/zinc/35/94/73/169359473.db2.gz PDYFUPBEQOVFHZ-UHFFFAOYSA-N 0 2 194.234 2.087 50 0 AEAALN O=C(c1ccccc1O)C(F)(F)F 4290329 169363821 /nfs/dbraw/zinc/36/38/21/169363821.db2.gz HZRXGWSUNPYCQM-UHFFFAOYSA-N 0 2 190.120 2.137 50 0 in-vitro AEAALN O=C(c1ccccc1)c1ccncc1O 1292409 169364055 /nfs/dbraw/zinc/36/40/55/169364055.db2.gz UAEQRZQSQQZBBL-UHFFFAOYSA-N 0 2 199.209 2.018 50 0 AEAALN O=C1CCCC1=C(O)c1ccccc1 401351 169371531 /nfs/dbraw/zinc/37/15/31/169371531.db2.gz NUVLMANGYIEORM-JTQLQIEISA-N 0 2 188.226 2.239 50 0 AEAALN O=C1CCCC1=C(O)c1ccccc1 401352 169373063 /nfs/dbraw/zinc/37/30/63/169373063.db2.gz NUVLMANGYIEORM-SNVBAGLBSA-N 0 2 188.226 2.239 50 0 AEAALN O=C1CCOc2cc(O)c(Cl)cc21 35287402 169375065 /nfs/dbraw/zinc/37/50/65/169375065.db2.gz FAVCXTXNWXODPJ-UHFFFAOYSA-N 0 2 198.605 2.011 50 0 in-vitro AEAALN O=C1CCc2cccc(S)c21 43214702 169377789 /nfs/dbraw/zinc/37/77/89/169377789.db2.gz RIQCWHFEWFTCRW-UHFFFAOYSA-N 0 2 164.229 2.104 50 0 AEAALN O=C1CCc2cc(S)ccc21 43214703 169377886 /nfs/dbraw/zinc/37/78/86/169377886.db2.gz JXSOLACGWJFJKR-UHFFFAOYSA-N 0 2 164.229 2.104 50 0 AEAALN O=Cc1c(S)[nH]c2ccccc12 14589080 169402087 /nfs/dbraw/zinc/40/20/87/169402087.db2.gz ITVZJCAUYSGPDZ-UHFFFAOYSA-N 0 2 177.228 2.269 50 0 endogenous,in-man AEAALN O=c1nc(-c2cccc(Cl)c2)[nH]o1 32918563 169461057 /nfs/dbraw/zinc/46/10/57/169461057.db2.gz ZRJKJKFPTCDTBU-UHFFFAOYSA-N 0 2 196.593 2.096 50 0 AEAALN CC(=O)C=C(O)c1cccc(C)c1 139679082 343995879 /nfs/dbraw/zinc/99/58/79/343995879.db2.gz PXAQHQDPAVFKCY-UHFFFAOYSA-N 0 2 176.215 2.157 50 0 AEAALN Oc1c(F)ccc(F)c1Cl 2382102 171005720 /nfs/dbraw/zinc/00/57/20/171005720.db2.gz IXIZSAAJTPZUBU-UHFFFAOYSA-N 0 2 164.538 2.324 50 0 in-vitro AEAALN CCCCc1c(C)o[nH]c1=O 2580709 171007925 /nfs/dbraw/zinc/00/79/25/171007925.db2.gz KNFWICANIRTVAF-UHFFFAOYSA-N 0 2 155.197 2.031 50 0 AEAALN O=c1cc(-c2ccccc2)o[nH]1 5934536 171019252 /nfs/dbraw/zinc/01/92/52/171019252.db2.gz AFVFIJAYAFTQRB-UHFFFAOYSA-N 0 2 161.160 2.047 50 0 in-vitro AEAALN Oc1ccc(Cl)c(O)c1Cl 6091756 171019950 /nfs/dbraw/zinc/01/99/50/171019950.db2.gz FZIBSPRUZZLSGL-UHFFFAOYSA-N 0 2 179.002 2.405 50 0 in-vitro AEAALN Sc1ccc2c(c1)CCC2 20268146 171037535 /nfs/dbraw/zinc/03/75/35/171037535.db2.gz CLYYJRUVOVLSDJ-UHFFFAOYSA-N 0 2 150.246 2.464 50 0 in-vitro AEAALN Sc1ccc2c(c1)OCCCO2 20268013 171038038 /nfs/dbraw/zinc/03/80/38/171038038.db2.gz XBLKRYDMZYKNFI-UHFFFAOYSA-N 0 2 182.244 2.137 50 0 AEAALN CNc1ccc(C)cc1S 20404752 171039568 /nfs/dbraw/zinc/03/95/68/171039568.db2.gz KOHZFSAVZZOJFW-UHFFFAOYSA-N 0 2 153.250 2.325 50 0 AEAALN C[NH2+]c1ccc(C)cc1[S-] 20404752 171039569 /nfs/dbraw/zinc/03/95/69/171039569.db2.gz KOHZFSAVZZOJFW-UHFFFAOYSA-N 0 2 153.250 2.325 50 0 AEAALN Oc1c(F)cc(F)cc1Cl 36533684 171061420 /nfs/dbraw/zinc/06/14/20/171061420.db2.gz BIMMYORCXVUELS-UHFFFAOYSA-N 0 2 164.538 2.324 50 0 in-vitro AEAALN Oc1c(Cl)ccnc1Cl 39089078 171074375 /nfs/dbraw/zinc/07/43/75/171074375.db2.gz PXOFHOTWOPWWMA-UHFFFAOYSA-N 0 2 163.991 2.094 50 0 in-vitro AEAALN Oc1c(Cl)ccc(F)c1F 39125751 171076171 /nfs/dbraw/zinc/07/61/71/171076171.db2.gz LFTQGYACSLFIRK-UHFFFAOYSA-N 0 2 164.538 2.324 50 0 AEAALN S=c1nc(-c2cccs2)[nH]o1 61881106 171103023 /nfs/dbraw/zinc/10/30/23/171103023.db2.gz BTJRHAMOEYRTRE-UHFFFAOYSA-N 0 2 184.245 2.087 50 0 in-vitro AEAALN CCCc1[nH+]ccn1-c1cc[nH+]cc1 65387222 171104080 /nfs/dbraw/zinc/10/40/80/171104080.db2.gz BZOTTYWURRJVPL-UHFFFAOYSA-N 0 2 187.246 2.220 50 0 AEAALN O=c1nc(Cl)[nH]c2ccsc12 66055045 171104500 /nfs/dbraw/zinc/10/45/00/171104500.db2.gz SLIDFTPKOQIIMW-UHFFFAOYSA-N 0 2 186.623 2.050 50 0 in-vitro AEAALN Oc1c(Cl)ccnc1C(F)(F)F 95761989 171139172 /nfs/dbraw/zinc/13/91/72/171139172.db2.gz OUVLKNCRSYTXQI-UHFFFAOYSA-N 0 2 197.543 2.459 50 0 AEAALN Oc1c(C(F)(F)F)ccnc1Cl 95761983 171139318 /nfs/dbraw/zinc/13/93/18/171139318.db2.gz FWUISHIPDMLMDO-UHFFFAOYSA-N 0 2 197.543 2.459 50 0 AEAALN CC(C)C(=O)C=C(O)c1ccccc1 14592886 171167411 /nfs/dbraw/zinc/16/74/11/171167411.db2.gz PXSUSKMUPNBDSO-UHFFFAOYSA-N 0 2 190.242 2.485 50 0 AEAALN O=c1c(Cl)coc2cc(O)ccc12 5731223 171221826 /nfs/dbraw/zinc/22/18/26/171221826.db2.gz RQOTXVGXRZBLNZ-UHFFFAOYSA-N 0 2 196.589 2.152 50 0 in-vitro AEAALN Sc1ccccc1S 388565 342935997 /nfs/dbraw/zinc/93/59/97/342935997.db2.gz JRNVQLOKVMWBFR-UHFFFAOYSA-N 0 2 142.248 2.264 50 0 in-vitro AEAALN Sc1cccc(S)c1 388564 342936017 /nfs/dbraw/zinc/93/60/17/342936017.db2.gz ZWOASCVFHSYHOB-UHFFFAOYSA-N 0 2 142.248 2.264 50 0 in-vitro AEAALN CCC(=O)c1cc(F)c(O)c(F)c1 4255073 342989650 /nfs/dbraw/zinc/98/96/50/342989650.db2.gz PJIDRPUAOWTRGM-UHFFFAOYSA-N 0 2 186.157 2.263 50 0 in-vitro AEAALN Cc1ccc([NH2+][C@H](C)C(=O)[O-])cc1C 4244774 342989686 /nfs/dbraw/zinc/98/96/86/342989686.db2.gz UXGOZGJGLUEQCM-SECBINFHSA-N 0 2 193.246 2.188 50 0 AEAALN Cc1ccc([NH2+][C@@H](C)C(=O)[O-])cc1C 4244773 342989879 /nfs/dbraw/zinc/98/98/79/342989879.db2.gz UXGOZGJGLUEQCM-VIFPVBQESA-N 0 2 193.246 2.188 50 0 AEAALN CCCCCCN1N=C(C)CC1=O 4836865 342996564 /nfs/dbraw/zinc/99/65/64/342996564.db2.gz OIPPWAMVRPIVHF-UHFFFAOYSA-N 0 2 182.267 2.175 50 0 AEAALN Cc1cc(=O)c2c(C)cc(O)cc2o1 14447816 343038904 /nfs/dbraw/zinc/03/89/04/343038904.db2.gz CRNGFKXWIYTEPH-UHFFFAOYSA-N 0 2 190.198 2.115 50 0 endogenous,in-man AEAALN Cc1ccc(S)cc1 19230140 343052008 /nfs/dbraw/zinc/05/20/08/343052008.db2.gz WLHCBQAPPJAULW-UHFFFAOYSA-N 0 2 124.208 2.284 50 0 AEAALN CN(C)c1ccc(S)cc1 31623425 343093816 /nfs/dbraw/zinc/09/38/16/343093816.db2.gz PQSBRHXGVPVYFJ-UHFFFAOYSA-N 0 2 153.250 2.041 50 0 in-vitro AEAALN C[NH+](C)c1ccc([S-])cc1 31623425 343093818 /nfs/dbraw/zinc/09/38/18/343093818.db2.gz PQSBRHXGVPVYFJ-UHFFFAOYSA-N 0 2 153.250 2.041 50 0 in-vitro AEAALN CN(C)c1cccc(S)c1 31829376 343094206 /nfs/dbraw/zinc/09/42/06/343094206.db2.gz XYWGNQJVOOIWCL-UHFFFAOYSA-N 0 2 153.250 2.041 50 0 AEAALN Cc1ccc(C=O)c(S)c1 39062291 343195491 /nfs/dbraw/zinc/19/54/91/343195491.db2.gz IOBQGBDPPIJYTD-UHFFFAOYSA-N 0 2 152.218 2.096 50 0 AEAALN CCC(=O)c1ccc(O)c(F)c1 39128085 343203017 /nfs/dbraw/zinc/20/30/17/343203017.db2.gz UGXSNVUGHQPWAN-UHFFFAOYSA-N 0 2 168.167 2.124 50 0 AEAALN Cc1cc(S)c(C)cc1O 71773195 343557480 /nfs/dbraw/zinc/55/74/80/343557480.db2.gz YITMYRWCPXRBFV-UHFFFAOYSA-N 0 2 154.234 2.298 50 0 AEAALN Cc1[nH+]c(C(C)C)ccc1C(=O)[O-] 82480666 343605385 /nfs/dbraw/zinc/60/53/85/343605385.db2.gz SADSUNZSYNDTOF-UHFFFAOYSA-N 0 2 179.219 2.212 50 0 in-vitro AEAALN CC1=NN(c2ccccc2)C(=O)[C@@H]1C 95918525 343689781 /nfs/dbraw/zinc/68/97/81/343689781.db2.gz BQCMHLUBBYCYFL-MRVPVSSYSA-N 0 2 188.230 2.045 50 0 AEAALN Cc1ccc(C(=O)[O-])c(C(C)C)[nH+]1 95949945 343692401 /nfs/dbraw/zinc/69/24/01/343692401.db2.gz ZATYBJLZVBGRRG-UHFFFAOYSA-N 0 2 179.219 2.212 50 0 in-vitro AEAALN CCc1[nH+]c(C(C)C)ccc1C(=O)[O-] 95949953 343692434 /nfs/dbraw/zinc/69/24/34/343692434.db2.gz VUIJKDXMDIMTHY-UHFFFAOYSA-N 0 2 193.246 2.466 50 0 in-vitro AEAALN Cc1ccc(-c2cc(=O)[nH]o2)cc1 96529629 343699174 /nfs/dbraw/zinc/69/91/74/343699174.db2.gz AWYXDNPIIRBIMO-UHFFFAOYSA-N 0 2 175.187 2.356 50 0 AEAALN CCC(=O)C1=C(O)c2ccccc2C1 105748153 343737072 /nfs/dbraw/zinc/73/70/72/343737072.db2.gz RFFLRSHFPQVRHR-SNVBAGLBSA-N 0 2 188.226 2.021 50 0 AEAALN CCC(=O)C1=C(O)c2ccccc2C1 105748149 343737153 /nfs/dbraw/zinc/73/71/53/343737153.db2.gz RFFLRSHFPQVRHR-JTQLQIEISA-N 0 2 188.226 2.021 50 0 AEAALN Cc1cc(S)c(N)cc1F 125326991 343790050 /nfs/dbraw/zinc/79/00/50/343790050.db2.gz BQSFAQMTGCJCSK-UHFFFAOYSA-N 0 2 157.213 2.005 50 0 AEAALN Cc1c(Cl)ccc([N+](=O)[O-])c1O 168351700 344328951 /nfs/dbraw/zinc/32/89/51/344328951.db2.gz VJIHQZQXLANCBC-UHFFFAOYSA-N 0 2 187.582 2.262 50 0 AEAALN 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