smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1cccc2c1/C(=N/O)C(=O)N2C 46085143 1169090680 /nfs/dbraw/zinc/09/06/80/1169090680.db2.gz LGQUAYNEFBGXQR-LUAWRHEFSA-N 0 2 190.202 1.150 40 30 ADEBLN COc1cccc(OC)c1C=NO 382601669 1169602649 /nfs/dbraw/zinc/60/26/49/1169602649.db2.gz PFOQWBDLQYJOHM-UHFFFAOYSA-N 0 2 181.191 1.512 40 30 ADEBLN O=CC(=O)C1=CC=CCC1=S 44563843 572449634 /nfs/dbraw/zinc/44/96/34/572449634.db2.gz JFQZSBNOQWEQKA-UHFFFAOYSA-N 0 2 166.201 1.011 40 30 ADEBLN N#Cc1c[nH]c(=O)cc1Br 307032568 573299865 /nfs/dbraw/zinc/29/98/65/573299865.db2.gz PZXAIFUIYZPBSJ-UHFFFAOYSA-N 0 2 199.007 1.421 40 30 ADEBLN ON=C(Cl)Cl 95669956 486912878 /nfs/dbraw/zinc/91/28/78/486912878.db2.gz JIRJHEXNDQBKRZ-UHFFFAOYSA-N 0 2 113.931 1.209 40 30 ADEBLN CCCC/C(=N/O)C(C)=O 14983448 343040666 /nfs/dbraw/zinc/04/06/66/343040666.db2.gz UNXOODFFHJDRBC-FPLPWBNLSA-N 0 2 143.186 1.596 40 30 ADEBLN N#CCC(=O)[C@H]1CCCCO1 50963781 343287217 /nfs/dbraw/zinc/28/72/17/343287217.db2.gz OQGQEGHTAXQFDU-MRVPVSSYSA-N 0 2 153.181 1.038 40 30 ADEBLN C/C(=N/O)C(=O)c1cccc(F)c1 104095721 166051179 /nfs/dbraw/zinc/05/11/79/166051179.db2.gz SDSXKVZLGFKRJO-WDZFZDKYSA-N 0 2 181.166 1.859 40 30 ADEBLN C/C(=N/O)C(=O)C(C)(C)C 17380064 166052126 /nfs/dbraw/zinc/05/21/26/166052126.db2.gz ZZRQYQXLBMXXLB-YVMONPNESA-N 0 2 143.186 1.452 40 30 ADEBLN C/C(=N\O)C(=O)c1cccc(F)c1 12495362 166053985 /nfs/dbraw/zinc/05/39/85/166053985.db2.gz SDSXKVZLGFKRJO-IZZDOVSWSA-N 0 2 181.166 1.859 40 30 ADEBLN C/C(=N\O)C(=O)C(C)(C)C 104075443 166054387 /nfs/dbraw/zinc/05/43/87/166054387.db2.gz ZZRQYQXLBMXXLB-VMPITWQZSA-N 0 2 143.186 1.452 40 30 ADEBLN C/C(=N\O)C(=O)c1cccs1 12416972 166054737 /nfs/dbraw/zinc/05/47/37/166054737.db2.gz BFUQMDDUXVQBKN-VMPITWQZSA-N 0 2 169.205 1.781 40 30 ADEBLN C=CCNc1ccc([NH3+])cc1C(=O)[O-] 225323324 166192998 /nfs/dbraw/zinc/19/29/98/166192998.db2.gz YBHPXIFWPYHXPE-UHFFFAOYSA-N 0 2 192.218 1.565 40 30 ADEBLN C=CCNc1nc(C)[nH+]cc1C(=O)[O-] 62709520 166194843 /nfs/dbraw/zinc/19/48/43/166194843.db2.gz KXPHTXSDJSHADU-UHFFFAOYSA-N 0 2 193.206 1.081 40 30 ADEBLN CC(=N\O)/C(=N/O)c1cccs1 104268917 166230539 /nfs/dbraw/zinc/23/05/39/166230539.db2.gz FBDNKUAMGBUPNA-KCGQVOQMSA-N 0 2 184.220 1.777 40 30 ADEBLN CC(=N/O)/C(=N\O)c1ccc(O)cc1 104095682 166230844 /nfs/dbraw/zinc/23/08/44/166230844.db2.gz VKQARVDMEPJTLO-BZLPTDEHSA-N 0 2 194.190 1.421 40 30 ADEBLN CC(=N\O)/C(=N\O)c1ccc(O)cc1 104095677 166230957 /nfs/dbraw/zinc/23/09/57/166230957.db2.gz VKQARVDMEPJTLO-BBYAVRKXSA-N 0 2 194.190 1.421 40 30 ADEBLN CC(=O)/C(=N/O)C(C)C 100079586 166231251 /nfs/dbraw/zinc/23/12/51/166231251.db2.gz KKWRXTVMYYRSMZ-VOTSOKGWSA-N 0 2 129.159 1.062 40 30 ADEBLN CC(=N/O)/C(=N/O)c1ccc(O)cc1 17430568 166231516 /nfs/dbraw/zinc/23/15/16/166231516.db2.gz VKQARVDMEPJTLO-ZUYWJZQFSA-N 0 2 194.190 1.421 40 30 ADEBLN CC(=N\O)/C(=N/O)c1ccc(O)cc1 18176446 166231899 /nfs/dbraw/zinc/23/18/99/166231899.db2.gz VKQARVDMEPJTLO-QCOLZXCRSA-N 0 2 194.190 1.421 40 30 ADEBLN CC(=O)c1ccc(O)c(C#N)c1 2581339 166325845 /nfs/dbraw/zinc/32/58/45/166325845.db2.gz KKWTUSTUKXYQHP-UHFFFAOYSA-N 0 2 161.160 1.466 40 30 ADEBLN CCCn1c(O)c(C#N)c(C)cc1=O 101140090 167118874 /nfs/dbraw/zinc/11/88/74/167118874.db2.gz LPOHMYSTVUMOPY-UHFFFAOYSA-N 0 2 192.218 1.144 40 30 ADEBLN CCOC(=O)C(F)(F)S 22058885 167325172 /nfs/dbraw/zinc/32/51/72/167325172.db2.gz LJLQSFIWPSUAAD-UHFFFAOYSA-N 0 2 156.153 1.072 40 30 in-vitro ADEBLN CCOc1cccc(C(O)=CC=O)c1 104465306 167423502 /nfs/dbraw/zinc/42/35/02/167423502.db2.gz QZFIHQABYPXYDF-UHFFFAOYSA-N 0 2 192.214 1.857 40 30 ADEBLN COc1cc(C#N)c(O)c([N+](=O)[O-])c1 225289133 168227276 /nfs/dbraw/zinc/22/72/76/168227276.db2.gz ZUCOETDUKOOLIQ-UHFFFAOYSA-N 0 2 194.146 1.181 40 30 ADEBLN COc1cc(C=O)cc(C#N)c1O 197018126 168232798 /nfs/dbraw/zinc/23/27/98/168232798.db2.gz WOJXDVHCOHEPGD-UHFFFAOYSA-N 0 2 177.159 1.085 40 30 ADEBLN COc1cc(O)c(/C=N\O)c(OC)c1 104272346 168236841 /nfs/dbraw/zinc/23/68/41/168236841.db2.gz DADHSXAPFNBEPP-YHYXMXQVSA-N 0 2 197.190 1.218 40 30 ADEBLN COc1cc(O)c(/C=N/O)c(OC)c1 104272351 168237598 /nfs/dbraw/zinc/23/75/98/168237598.db2.gz DADHSXAPFNBEPP-BJMVGYQFSA-N 0 2 197.190 1.218 40 30 ADEBLN COc1ccc(C(=O)/C=N\O)cc1 105270752 168244356 /nfs/dbraw/zinc/24/43/56/168244356.db2.gz LANIGOHQUOHJPR-POHAHGRESA-N 0 2 179.175 1.338 40 30 ADEBLN COc1ccc(C(O)=CC=O)cc1 95851228 168244999 /nfs/dbraw/zinc/24/49/99/168244999.db2.gz PTBNNFFSVCLJBS-UHFFFAOYSA-N 0 2 178.187 1.467 40 30 ADEBLN COC=NC(=O)c1ccccc1O 257362218 168147682 /nfs/dbraw/zinc/14/76/82/168147682.db2.gz PZHHJDXZNQZUSW-UHFFFAOYSA-N 0 2 179.175 1.207 40 30 ADEBLN COc1cccc(NC(=O)/C=N\O)c1 100226379 168268830 /nfs/dbraw/zinc/26/88/30/168268830.db2.gz FVZBWVYCQZIHAD-POHAHGRESA-N 0 2 194.190 1.094 40 30 ADEBLN CSC(=N\O)/C(=N\O)SC 17748924 168297066 /nfs/dbraw/zinc/29/70/66/168297066.db2.gz RIVVKXGSPZGDFF-CIIODKQPSA-N 0 2 180.254 1.288 40 30 ADEBLN CSc1nc2c([nH]1)C(=O)C=CC2=O 4262786 168313617 /nfs/dbraw/zinc/31/36/17/168313617.db2.gz YQMNCEKVLYTCBA-UHFFFAOYSA-N 0 2 194.215 1.067 40 30 ADEBLN N#C[C@@H]1CN(c2ccccc2)CC1=O 1740491 169108826 /nfs/dbraw/zinc/10/88/26/169108826.db2.gz KLAOOJMGINIHGT-SECBINFHSA-N 0 2 186.214 1.215 40 30 ADEBLN N#CC1CN(c2ccccc2)CC1=O 1740491 169108829 /nfs/dbraw/zinc/10/88/29/169108829.db2.gz KLAOOJMGINIHGT-SECBINFHSA-N 0 2 186.214 1.215 40 30 ADEBLN N#C[C@H]1CN(c2ccccc2)CC1=O 5012005 169113721 /nfs/dbraw/zinc/11/37/21/169113721.db2.gz KLAOOJMGINIHGT-VIFPVBQESA-N 0 2 186.214 1.215 40 30 ADEBLN N#CC1CN(c2ccccc2)CC1=O 5012005 169113723 /nfs/dbraw/zinc/11/37/23/169113723.db2.gz KLAOOJMGINIHGT-VIFPVBQESA-N 0 2 186.214 1.215 40 30 ADEBLN N#CC1=CC(C#N)=C(C#N)C1 100714107 169115948 /nfs/dbraw/zinc/11/59/48/169115948.db2.gz MZMUBMWLZBBNHP-UHFFFAOYSA-N 0 2 140.125 1.021 40 30 ADEBLN N#Cc1ccc(/C(Cl)=N/O)cc1 33845408 169119460 /nfs/dbraw/zinc/11/94/60/169119460.db2.gz RNZZMDCGNWXWRB-FLIBITNWSA-N 0 2 180.594 1.933 40 30 ADEBLN N#Cc1ccc(=O)[nH]c1[C@H]1CCCO1 257197521 169122627 /nfs/dbraw/zinc/12/26/27/169122627.db2.gz CASMDPVGKZSBBG-MRVPVSSYSA-N 0 2 190.202 1.510 40 30 ADEBLN N#Cc1ccc(=O)[nH]c1[C@@H]1CCCO1 257197522 169122703 /nfs/dbraw/zinc/12/27/03/169122703.db2.gz CASMDPVGKZSBBG-QMMMGPOBSA-N 0 2 190.202 1.510 40 30 ADEBLN N#Cc1ccc2c(=O)cc(O)[nH]c2c1 257197797 169123463 /nfs/dbraw/zinc/12/34/63/169123463.db2.gz JMDRXQINUAXXOR-UHFFFAOYSA-N 0 2 186.170 1.518 40 30 ADEBLN N#Cc1ccc2c(c1)NC(=O)CC2=O 257197797 169123464 /nfs/dbraw/zinc/12/34/64/169123464.db2.gz JMDRXQINUAXXOR-UHFFFAOYSA-N 0 2 186.170 1.518 40 30 ADEBLN N#Cc1ccccc1/C=N\O 100468121 169125621 /nfs/dbraw/zinc/12/56/21/169125621.db2.gz PBMACDJMJFWTQR-POHAHGRESA-N 0 2 146.149 1.366 40 30 ADEBLN N#Cc1ccccc1/C=N/O 8653190 169125915 /nfs/dbraw/zinc/12/59/15/169125915.db2.gz PBMACDJMJFWTQR-UXBLZVDNSA-N 0 2 146.149 1.366 40 30 ADEBLN N#Cc1c[nH]c2cccnc2c1=O 95534974 169128748 /nfs/dbraw/zinc/12/87/48/169128748.db2.gz YCHZKMHRQVLCRR-UHFFFAOYSA-N 0 2 171.159 1.207 40 30 ADEBLN O/N=C1/C/C(=N\O)c2ccccc21 104375423 169313507 /nfs/dbraw/zinc/31/35/07/169313507.db2.gz VPQPJUDANCCIRW-PNQPDEHRSA-N 0 2 176.175 1.447 40 30 ADEBLN O/N=C/c1ccc(F)cc1O 100474954 169313530 /nfs/dbraw/zinc/31/35/30/169313530.db2.gz YTEUPNSPFUDNBK-RUDMXATFSA-N 0 2 155.128 1.339 40 30 ADEBLN O/N=C/c1c(O)cccc1Cl 104104310 169313884 /nfs/dbraw/zinc/31/38/84/169313884.db2.gz GATJXNPYNIALRF-RUDMXATFSA-N 0 2 171.583 1.854 40 30 ADEBLN O/N=C1\C/C(=N\O)c2ccccc21 18010481 169313904 /nfs/dbraw/zinc/31/39/04/169313904.db2.gz VPQPJUDANCCIRW-GFULKKFKSA-N 0 2 176.175 1.447 40 30 ADEBLN O/N=C/c1cc(F)cc(Cl)c1O 100473061 169313960 /nfs/dbraw/zinc/31/39/60/169313960.db2.gz IHSVAIULSXAZKD-XCVCLJGOSA-N 0 2 189.573 1.993 40 30 ADEBLN O/N=C1/C/C(=N/O)c2ccccc21 104375429 169314052 /nfs/dbraw/zinc/31/40/52/169314052.db2.gz VPQPJUDANCCIRW-WGEIWTTOSA-N 0 2 176.175 1.447 40 30 ADEBLN O/N=C/c1ccc(Br)o1 100356131 169314460 /nfs/dbraw/zinc/31/44/60/169314460.db2.gz IFWZXDMZYQEEFZ-XVNBXDOJSA-N 0 2 189.996 1.850 40 30 ADEBLN O/N=C\c1c(O)cccc1Cl 104104304 169314842 /nfs/dbraw/zinc/31/48/42/169314842.db2.gz GATJXNPYNIALRF-WTKPLQERSA-N 0 2 171.583 1.854 40 30 ADEBLN O/N=C\C(=N/O)c1ccccc1 100468002 169315281 /nfs/dbraw/zinc/31/52/81/169315281.db2.gz MLXJSLOEWNSWKU-NULKZJHKSA-N 0 2 164.164 1.325 40 30 ADEBLN O=C(/C=N\O)Nc1ccccc1 100057770 169316009 /nfs/dbraw/zinc/31/60/09/169316009.db2.gz UFNDNNCDEFJCHU-TWGQIWQCSA-N 0 2 164.164 1.085 40 30 ADEBLN O=C(/C=N\O)c1ccccc1 4536813 169316229 /nfs/dbraw/zinc/31/62/29/169316229.db2.gz MLNKXLRYCLKJSS-TWGQIWQCSA-N 0 2 149.149 1.329 40 30 ADEBLN O=C(C=NO)c1ccccc1 254493202 169317201 /nfs/dbraw/zinc/31/72/01/169317201.db2.gz MLNKXLRYCLKJSS-UHFFFAOYSA-N 0 2 149.149 1.329 40 30 ADEBLN O=[N+]([O-])C1=C(O)c2ccccc2CC1 101035886 169393594 /nfs/dbraw/zinc/39/35/94/169393594.db2.gz AFWGQFSYASSTII-SECBINFHSA-N 0 2 191.186 1.461 40 30 ADEBLN O=[N+]([O-])C1=C(O)c2ccccc2CC1 101035888 169393667 /nfs/dbraw/zinc/39/36/67/169393667.db2.gz AFWGQFSYASSTII-VIFPVBQESA-N 0 2 191.186 1.461 40 30 ADEBLN O=CC=C(O)c1ccccc1 95531993 169396561 /nfs/dbraw/zinc/39/65/61/169396561.db2.gz HCSDAMGBOVWGEO-UHFFFAOYSA-N 0 2 148.161 1.458 40 30 ADEBLN N#Cc1ccccc1CC(C#N)C#N 3848657 171010467 /nfs/dbraw/zinc/01/04/67/171010467.db2.gz JWWPOMHLOHRXJN-UHFFFAOYSA-N 0 2 181.198 1.764 40 30 ADEBLN O/N=C(C(\Cl)=N/O)/c1ccccc1 6343864 171019924 /nfs/dbraw/zinc/01/99/24/171019924.db2.gz FARFIAJORVWDPE-BDLVGCLISA-N 0 2 198.609 1.891 40 30 ADEBLN N#CC=C(O)c1ccccc1C#N 44563798 171090701 /nfs/dbraw/zinc/09/07/01/171090701.db2.gz NIHZMKXVLNKCOY-UHFFFAOYSA-N 0 2 170.171 1.655 40 30 ADEBLN N#CC(C#N)CC(=O)c1cccs1 49806563 171095022 /nfs/dbraw/zinc/09/50/22/171095022.db2.gz UXFNCPLEBYWIGY-UHFFFAOYSA-N 0 2 190.227 1.984 40 30 ADEBLN N#CC(C#N)=C(O)c1ccc(F)cc1 88329510 171133145 /nfs/dbraw/zinc/13/31/45/171133145.db2.gz GIWRNUCARIVKIN-UHFFFAOYSA-N 0 2 188.161 1.672 40 30 ADEBLN O/N=C/C(=N/O)c1ccccc1 95953054 171141439 /nfs/dbraw/zinc/14/14/39/171141439.db2.gz MLXJSLOEWNSWKU-BXXMFMFASA-N 0 2 164.164 1.325 40 30 ADEBLN Cc1ccccc1NC(=O)/C=N\O 100107636 171143819 /nfs/dbraw/zinc/14/38/19/171143819.db2.gz XLFBDBCQQNVKHU-POHAHGRESA-N 0 2 178.191 1.394 40 30 ADEBLN O/N=C(Cl)/C(=N\O)c1ccccc1 102780205 171146476 /nfs/dbraw/zinc/14/64/76/171146476.db2.gz FARFIAJORVWDPE-DEFDFUCDSA-N 0 2 198.609 1.891 40 30 ADEBLN N#C/C(=N/[O-])c1[nH]c2ccccc2[nH+]1 13477558 171166816 /nfs/dbraw/zinc/16/68/16/171166816.db2.gz ISXHVGIAEHZKKT-JYRVWZFOSA-N 0 2 186.174 1.265 40 30 ADEBLN N#CC(=N[O-])c1[nH]c2ccccc2[nH+]1 13477558 171166817 /nfs/dbraw/zinc/16/68/17/171166817.db2.gz ISXHVGIAEHZKKT-JYRVWZFOSA-N 0 2 186.174 1.265 40 30 ADEBLN N#Cc1ncc(Br)cc1O 238727455 171186645 /nfs/dbraw/zinc/18/66/45/171186645.db2.gz STXULMQDCFXASR-UHFFFAOYSA-N 0 2 199.007 1.421 40 30 ADEBLN N#CC(=N[O-])c1[nH]c2ccccc2[nH+]1 252612434 171187253 /nfs/dbraw/zinc/18/72/53/171187253.db2.gz ISXHVGIAEHZKKT-UHFFFAOYSA-N 0 2 186.174 1.265 40 30 ADEBLN O=[N+]([O-])c1ccc(F)c(C=NO)c1 257352317 344941622 /nfs/dbraw/zinc/94/16/22/344941622.db2.gz KLIBWMFALMLVHM-UHFFFAOYSA-N 0 2 184.126 1.542 40 30 ADEBLN CN(C)C=NC(=O)c1ccccc1O 257351888 344941645 /nfs/dbraw/zinc/94/16/45/344941645.db2.gz HRSJTXQRPZEJRZ-UHFFFAOYSA-N 0 2 192.218 1.122 40 30 ADEBLN O/N=C(\Cl)c1cccc(O)c1 211692467 229148424 /nfs/dbraw/zinc/14/84/24/229148424.db2.gz NUVDZTDJQWFFLH-CLFYSBASSA-N 0 2 171.583 1.767 40 30 ADEBLN O=C(/C=N/O)c1ccc(F)cc1 331063 342933669 /nfs/dbraw/zinc/93/36/69/342933669.db2.gz FTSKJDZBOFFAKJ-BJMVGYQFSA-N 0 2 167.139 1.468 40 30 ADEBLN Cc1ccc2c(c1)/C(=N/O)C(=O)N2C 8320504 343018281 /nfs/dbraw/zinc/01/82/81/343018281.db2.gz BQQHGVPYLAFXOT-LUAWRHEFSA-N 0 2 190.202 1.150 40 30 ADEBLN Cc1ccc(C)c(NC(=O)/C=N\O)c1 12417629 343031028 /nfs/dbraw/zinc/03/10/28/343031028.db2.gz KNKJIFOQFOHKRI-WDZFZDKYSA-N 0 2 192.218 1.702 40 30 ADEBLN CCCCC/C(=N/O)C(C)=O 16892262 343044671 /nfs/dbraw/zinc/04/46/71/343044671.db2.gz CVRXVGUWTKLMFD-HJWRWDBZSA-N 0 2 157.213 1.986 40 30 ADEBLN Cc1cc(=O)[nH]c(N=NCC(C)C)n1 17352406 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