smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1cc(=NN=Cc2cccs2)[nH]c2c(C)cccc12 ZINC000005006913 170054302 /nfs/dbraw/zinc/05/43/02/170054302.db2.gz WGWCRTJONJUYON-LICLKQGHSA-N 0 1 281.384 4.359 40 30 CIEBMN Fc1ccc(C=NNc2nc3ccccc3s2)c(F)c1 ZINC000005161288 170072081 /nfs/dbraw/zinc/07/20/81/170072081.db2.gz PIOFNSDKNNNJPG-CAOOACKPSA-N 0 1 289.310 4.021 40 30 CIEBMN Cc1cc([N+](=O)[O-])cc(/C=N/c2cccc(Cl)c2)c1O ZINC000016269560 567872745 /nfs/dbraw/zinc/87/27/45/567872745.db2.gz YSAYZFXCETVEGK-LZYBPNLTSA-N 0 1 290.706 4.013 40 30 CIEBMN Fc1ccc(/C=N/C23CC4CC(CC(C4)C2)C3)cc1 ZINC000018087359 567876460 /nfs/dbraw/zinc/87/64/60/567876460.db2.gz VRSTXEAKHMWZHJ-YBFXNURJSA-N 0 1 257.352 4.213 40 30 CIEBMN O/N=C/c1c(OCc2ccc(F)cc2)ccc2ccccc21 ZINC000103864233 230393338 /nfs/dbraw/zinc/39/33/38/230393338.db2.gz MDXXISNYTHOMHT-RGVLZGJSSA-N 0 1 295.313 4.366 40 30 CIEBMN N#CC1c2ccccc2C=CN1C(=O)c1ccc(Cl)cc1 ZINC000005004829 170053589 /nfs/dbraw/zinc/05/35/89/170053589.db2.gz WUOIQKKMXXLJPU-MRXNPFEDSA-N 0 1 294.741 4.031 40 30 CIEBMN O/N=C/c1ccc(-c2ccc(Cl)c(Cl)c2)o1 ZINC000005027346 170057911 /nfs/dbraw/zinc/05/79/11/170057911.db2.gz DNKJISDWVCAADD-MKMNVTDBSA-N 0 1 256.088 4.062 40 30 CIEBMN CC(N=Nc1ccc([N+](=O)[O-])cc1)c1ccc(Cl)cc1 ZINC000005369798 170090173 /nfs/dbraw/zinc/09/01/73/170090173.db2.gz QJBHULYDXOHLFI-YBEGLDIGSA-N 0 1 289.722 4.084 40 30 CIEBMN CC(C)C(=NN=c1[nH]c2ccccc2[nH]1)c1ccccc1 ZINC000408590851 527383633 /nfs/dbraw/zinc/38/36/33/527383633.db2.gz QTAZODHEGSZEHJ-SILNSSARSA-N 0 1 278.359 4.035 40 30 CIEBMN CCOc1ccc(C=Nc2ccc3nc(C)[nH]c3c2)cc1 ZINC000001233245 567836471 /nfs/dbraw/zinc/83/64/71/567836471.db2.gz BEFMDCNQYXELIB-WOJGMQOQSA-N 0 1 279.343 4.021 40 30 CIEBMN Cc1ccc(CSC(=N)Nc2ccccc2)cc1C ZINC000013099142 567864626 /nfs/dbraw/zinc/86/46/26/567864626.db2.gz QXFDYFDVDSKUHD-UHFFFAOYSA-N 0 1 270.401 4.183 40 30 in-vitro CIEBMN C#CC(CC)(CC)/N=C/c1cc(Cl)cc(Cl)c1O ZINC000018210047 567876816 /nfs/dbraw/zinc/87/68/16/567876816.db2.gz VAUPOTMNMWZYCM-RQZCQDPDSA-N 0 1 284.186 4.310 40 30 CIEBMN Clc1ccc(C=NN=c2[nH]c3ccccc3s2)cc1 ZINC000031628484 567885221 /nfs/dbraw/zinc/88/52/21/567885221.db2.gz YCWULWONUYQQCB-SXGWCWSVSA-N 0 1 287.775 4.396 40 30 CIEBMN CCCCCCCCCCCCCCCC(=O)[C@@H](N)CO ZINC000056870932 567894578 /nfs/dbraw/zinc/89/45/78/567894578.db2.gz KBUNOSOGGAARKZ-KRWDZBQOSA-N 0 1 299.499 4.356 40 30 endogenous,in-man CIEBMN N#CC1c2ccccc2C=CN1C(=O)c1ccccc1Cl ZINC000003119091 567932805 /nfs/dbraw/zinc/93/28/05/567932805.db2.gz JFNZPEKSUNDYKY-MRXNPFEDSA-N 0 1 294.741 4.031 40 30 CIEBMN CCn1c2ccccc2nc1N=NCc1ccc(Cl)cc1 ZINC000408692185 570217143 /nfs/dbraw/zinc/21/71/43/570217143.db2.gz GRRKCQOBYRFUFD-WOJGMQOQSA-N 0 1 298.777 4.156 40 30 CIEBMN O/N=C\c1c(OCc2ccccc2F)ccc2ccccc21 ZINC000100250069 230391875 /nfs/dbraw/zinc/39/18/75/230391875.db2.gz NXPREALPZLAHIF-JAIQZWGSSA-N 0 1 295.313 4.366 40 30 CIEBMN CCc1ccc(C=NNc2nc3ccccc3s2)cc1 ZINC000005020648 170056654 /nfs/dbraw/zinc/05/66/54/170056654.db2.gz ZAPHACHFAWPJCP-GZTJUZNOSA-N 0 1 281.384 4.305 40 30 CIEBMN C(=NN=c1[nH]c2ccccc2[nH]1)c1cccc2ccccc12 ZINC000005532688 170109438 /nfs/dbraw/zinc/10/94/38/170109438.db2.gz WOGIECVBFOBKHK-XDHOZWIPSA-N 0 1 286.338 4.162 40 30 CIEBMN Cc1ccc2nc(NN=Cc3cccc(C)n3)cc(C)c2c1 ZINC000007996562 170313144 /nfs/dbraw/zinc/31/31/44/170313144.db2.gz KDNFQYYVOLGCGG-ODLFYWEKSA-N 0 1 290.370 4.001 40 30 in-vitro CIEBMN Cc1ccccc1/N=C/c1ccc(O)c(Br)c1 ZINC000005548992 567076068 /nfs/dbraw/zinc/07/60/68/567076068.db2.gz YEBGWRHQJGUDDX-CXUHLZMHSA-N 0 1 290.160 4.214 40 30 CIEBMN Cc1cc(/N=C/c2cccs2)cc(Cl)c1O ZINC000017109965 567874862 /nfs/dbraw/zinc/87/48/62/567874862.db2.gz ZZLCMNUPFQSLTK-VGOFMYFVSA-N 0 1 251.738 4.166 40 30 CIEBMN CCn1c2ccccc2nc1N=NCc1cccc(Cl)c1 ZINC000408692914 570217118 /nfs/dbraw/zinc/21/71/18/570217118.db2.gz YHSJGCKBCMKQGQ-WOJGMQOQSA-N 0 1 298.777 4.156 40 30 CIEBMN CC(N=Nc1ccnc2cc(Cl)ccc12)c1ccc[nH]1 ZINC000057410439 570388744 /nfs/dbraw/zinc/38/87/44/570388744.db2.gz PTUVFCAWOKUPSY-VXLYETTFSA-N 0 1 284.750 4.052 40 30 CIEBMN O=C(/C=C/c1ccco1)c1c(O)ccc2ccccc21 ZINC000004737617 170007544 /nfs/dbraw/zinc/00/75/44/170007544.db2.gz BQOSRJRUVNYSGY-CSKARUKUSA-N 0 1 264.280 4.035 40 30 CIEBMN Cc1ccc2[nH]c(=NN=Cc3ccccc3F)cc(C)c2c1 ZINC000005006887 170054456 /nfs/dbraw/zinc/05/44/56/170054456.db2.gz OUSWZIWLUGJWTL-RGVLZGJSSA-N 0 1 293.345 4.437 40 30 CIEBMN N#Cc1ccccc1CSc1nc2ccc(Cl)cc2[nH]1 ZINC000005113977 170066950 /nfs/dbraw/zinc/06/69/50/170066950.db2.gz VYWZRWHOASXUHL-UHFFFAOYSA-N 0 1 299.786 4.380 40 30 CIEBMN CCC(=NN=c1[nH]c2ccccc2[nH]1)c1ccc(Cl)cc1 ZINC000006210395 170182796 /nfs/dbraw/zinc/18/27/96/170182796.db2.gz NVRHSOUTOJFYQC-DEDYPNTBSA-N 0 1 298.777 4.443 40 30 CIEBMN Cc1ccc(C=NNc2nc3ccccc3s2)c(C)c1 ZINC000038367076 567095280 /nfs/dbraw/zinc/09/52/80/567095280.db2.gz IDATVAZVBZLXPT-YVLHZVERSA-N 0 1 281.384 4.359 40 30 CIEBMN Clc1cccc(C=NN=c2[nH]c3ccccc3s2)c1 ZINC000033903953 567886986 /nfs/dbraw/zinc/88/69/86/567886986.db2.gz JUVJUTPVQMMEEB-SXGWCWSVSA-N 0 1 287.775 4.396 40 30 CIEBMN N#CC1c2ccccc2C=CN1C(=O)c1cccc(Cl)c1 ZINC000003119419 567932656 /nfs/dbraw/zinc/93/26/56/567932656.db2.gz CPANCYHVKSCTNU-MRXNPFEDSA-N 0 1 294.741 4.031 40 30 CIEBMN Cc1ccc2nc(C)cc(NN=Cc3cccc(O)c3)c2c1 ZINC000005006948 170054069 /nfs/dbraw/zinc/05/40/69/170054069.db2.gz BIPVCIZZBLJXCY-YBFXNURJSA-N 0 1 291.354 4.003 40 30 CIEBMN CN(C)C1=C/C(=N/c2ccccc2)SC(C)(C)C1 ZINC000005663865 170125492 /nfs/dbraw/zinc/12/54/92/170125492.db2.gz WFGYODUSKPXWNM-PEZBUJJGSA-N 0 1 260.406 4.078 40 30 CIEBMN FC(F)(F)c1ccc(NN=Cc2ccccc2Cl)nc1 ZINC000006831917 170247963 /nfs/dbraw/zinc/24/79/63/170247963.db2.gz LKSMAMGJKCZIMP-FBCYGCLPSA-N 0 1 299.683 4.200 40 30 CIEBMN C(=NNc1ccccn1)c1ccc(-c2ccccc2)cc1 ZINC000007993960 170312718 /nfs/dbraw/zinc/31/27/18/170312718.db2.gz PNHCBLGIQQTWKB-XSFVSMFZSA-N 0 1 273.339 4.195 40 30 CIEBMN O/N=C/c1ccc(-c2cccc(Cl)c2Cl)o1 ZINC000020429027 171194030 /nfs/dbraw/zinc/19/40/30/171194030.db2.gz LYUSEULIKOFCHI-MKMNVTDBSA-N 0 1 256.088 4.062 40 30 CIEBMN Cc1ccsc1C=NN=c1cc(C)c2ccccc2[nH]1 ZINC000005579858 534456413 /nfs/dbraw/zinc/45/64/13/534456413.db2.gz OYLMZCNRGXPYJP-LICLKQGHSA-N 0 1 281.384 4.359 40 30 CIEBMN Cc1ccsc1CN=Nc1cc(C)c2ccccc2n1 ZINC000005579858 534456418 /nfs/dbraw/zinc/45/64/18/534456418.db2.gz OYLMZCNRGXPYJP-LICLKQGHSA-N 0 1 281.384 4.359 40 30 CIEBMN Cc1ccc2nc(SC=CC(=O)c3ccccc3)[nH]c2c1 ZINC000000174147 567821541 /nfs/dbraw/zinc/82/15/41/567821541.db2.gz HIUJBVTVPXLPNE-MDZDMXLPSA-N 0 1 294.379 4.360 40 30 CIEBMN O/N=C1/CCC[C@H]1N(Cc1ccccc1)Cc1ccccc1 ZINC000100977222 567914335 /nfs/dbraw/zinc/91/43/35/567914335.db2.gz FDWMFULSPMATME-LAFOYAEKSA-N 0 1 294.398 4.072 40 30 CIEBMN O/N=C1/CCC[C@@H]1N(Cc1ccccc1)Cc1ccccc1 ZINC000100977224 567914379 /nfs/dbraw/zinc/91/43/79/567914379.db2.gz FDWMFULSPMATME-HQMFNGAOSA-N 0 1 294.398 4.072 40 30 CIEBMN Cc1cccc(/N=C/c2ccc(O)c(Cl)c2)c1C ZINC000409212311 567934837 /nfs/dbraw/zinc/93/48/37/567934837.db2.gz PTLQGJIDBBDBAR-RQZCQDPDSA-N 0 1 259.736 4.413 40 30 CIEBMN O/N=C\c1ccc(-c2cc(Cl)ccc2Cl)o1 ZINC000013143574 567941340 /nfs/dbraw/zinc/94/13/40/567941340.db2.gz RYRUJBVKIOISNY-NSIKDUERSA-N 0 1 256.088 4.062 40 30 CIEBMN CCn1c2ccccc2[nH]c1=NN=C(C)c1ccc(C)cc1 ZINC000408692150 570217174 /nfs/dbraw/zinc/21/71/74/570217174.db2.gz FLOHGJZHMXICHI-ZHZULCJRSA-N 0 1 292.386 4.201 40 30 CIEBMN CCn1c2ccccc2[nH]c1=NN=Cc1ccccc1Cl ZINC000408692176 570217326 /nfs/dbraw/zinc/21/73/26/570217326.db2.gz GKRYRHLTAILTHE-WOJGMQOQSA-N 0 1 298.777 4.156 40 30 CIEBMN CC(=NN=c1[nH]c2ccccc2[nH]1)c1ccc(Cl)cc1 ZINC000051103013 518455895 /nfs/dbraw/zinc/45/58/95/518455895.db2.gz QMUPHFCZOLAFDW-GRSHGNNSSA-N 0 1 284.750 4.052 40 30 CIEBMN Cc1ccc(/N=C/c2ccc(O)c(Br)c2)cc1 ZINC000005543285 567076428 /nfs/dbraw/zinc/07/64/28/567076428.db2.gz JNQKLNYTQNVPSC-CXUHLZMHSA-N 0 1 290.160 4.214 40 30 CIEBMN N#CC1c2ccccc2C=CN1C(=O)c1ccc(Cl)cc1 ZINC000001705924 567842105 /nfs/dbraw/zinc/84/21/05/567842105.db2.gz WUOIQKKMXXLJPU-INIZCTEOSA-N 0 1 294.741 4.031 40 30 CIEBMN CC(=NN=c1[nH]c2ccccc2n1C)c1cc(C)ccc1C ZINC000408667556 567859437 /nfs/dbraw/zinc/85/94/37/567859437.db2.gz VRQUYHGCHPLYHN-ZHZULCJRSA-N 0 1 292.386 4.026 40 30 CIEBMN ON=C(Cl)c1c2ccccc2cc2ccccc21 ZINC000256080889 567900161 /nfs/dbraw/zinc/90/01/61/567900161.db2.gz HNCKUONLZVGZKH-UHFFFAOYSA-N 0 1 255.704 4.368 40 30 CIEBMN CCCN(/C=N/c1sc2c(c1C#N)CCCC2)CCC ZINC000005671724 170126412 /nfs/dbraw/zinc/12/64/12/170126412.db2.gz NREOQHSRAGWGKM-LDADJPATSA-N 0 1 289.448 4.280 40 30 CIEBMN CC(=NNc1nc2ccccc2s1)c1cccc(F)c1 ZINC000020927153 171280302 /nfs/dbraw/zinc/28/03/02/171280302.db2.gz MLRZTHJDERRTIM-VCHYOVAHSA-N 0 1 285.347 4.272 40 30 CIEBMN CC(/C=N/c1ccc(Cl)cc1Cl)=C\N(C)C ZINC000255188630 261353208 /nfs/dbraw/zinc/35/32/08/261353208.db2.gz KOJHEKYAJVCIBA-ZGKCIRJHSA-N 0 1 257.164 4.161 40 30 CIEBMN COc1ccc(NC(Cc2ccccc2)=NC(C)(C)C)cc1 ZINC000001572360 567838226 /nfs/dbraw/zinc/83/82/26/567838226.db2.gz JLERDEWOFPBVEO-UHFFFAOYSA-N 0 1 296.414 4.356 40 30 CIEBMN COc1ccc(C(=O)CC=Nc2ccc(Cl)cn2)cc1 ZINC000408718343 567860243 /nfs/dbraw/zinc/86/02/43/567860243.db2.gz SUTGPMQFVBYVFE-WFKMGLFHSA-N 0 1 288.734 4.045 40 30 CIEBMN CCCCCCCCCCCCOC(=O)C=C(C)O ZINC000100075255 567912068 /nfs/dbraw/zinc/91/20/68/567912068.db2.gz KCHWKBCUPLJWJA-UHFFFAOYSA-N 0 1 270.413 4.430 40 30 CIEBMN CCCCCCCCCCCOC(=O)C=C(C)O ZINC000100075253 567912083 /nfs/dbraw/zinc/91/20/83/567912083.db2.gz BVKRJXBHRPRZCL-UHFFFAOYSA-N 0 1 256.386 4.040 40 30 CIEBMN COc1ccc2nc(C)cc(NN=Cc3cccs3)c2c1 ZINC000005007004 170054251 /nfs/dbraw/zinc/05/42/51/170054251.db2.gz DQGUJKABKHECNV-LICLKQGHSA-N 0 1 297.383 4.059 40 30 CIEBMN Cc1ccc2nc(C)cc(NN=Cc3ccc(F)cc3)c2c1 ZINC000005006949 170054358 /nfs/dbraw/zinc/05/43/58/170054358.db2.gz IYNVAAFEWIWHER-RGVLZGJSSA-N 0 1 293.345 4.437 40 30 CIEBMN O/N=C/c1ccc(-c2cc(Cl)cc(Cl)c2)o1 ZINC000020154457 171038364 /nfs/dbraw/zinc/03/83/64/171038364.db2.gz NYRKXUUUVTXOSN-MKMNVTDBSA-N 0 1 256.088 4.062 40 30 CIEBMN ClC(=NNc1ccccc1Cl)c1ccccc1 ZINC000015444202 567870765 /nfs/dbraw/zinc/87/07/65/567870765.db2.gz BOGAULFLMDDDIY-GHRIWEEISA-N 0 1 265.143 4.353 40 30 CIEBMN CN(C)C1=C/C(=N\c2ccccc2)SC(C)(C)C1 ZINC000017142936 567874940 /nfs/dbraw/zinc/87/49/40/567874940.db2.gz WFGYODUSKPXWNM-JQIJEIRASA-N 0 1 260.406 4.078 40 30 CIEBMN CC(=NN=c1[nH]c2ccccc2n1C)c1ccc(C)cc1C ZINC000408659795 567859448 /nfs/dbraw/zinc/85/94/48/567859448.db2.gz PLFDHNJAKTZGAZ-ZHZULCJRSA-N 0 1 292.386 4.026 40 30 CIEBMN CC(=[NH+][N-]c1nc2ccccc2n1C)c1ccc(C)cc1C ZINC000408659795 567859449 /nfs/dbraw/zinc/85/94/49/567859449.db2.gz PLFDHNJAKTZGAZ-ZHZULCJRSA-N 0 1 292.386 4.026 40 30 CIEBMN CC(=NNc1cc(C)c2cccc(C)c2n1)c1ccccn1 ZINC000017127144 567874906 /nfs/dbraw/zinc/87/49/06/567874906.db2.gz QZKHOWDOMYTKCT-STZFKDTASA-N 0 1 290.370 4.083 40 30 CIEBMN CCCC(=NN=c1[nH]c2ccccc2[nH]1)c1ccccc1 ZINC000004864842 170033015 /nfs/dbraw/zinc/03/30/15/170033015.db2.gz LIWDYDNZSWNISC-XSFVSMFZSA-N 0 1 278.359 4.179 40 30 CIEBMN CCOc1ccccc1C=NNc1nc2ccccc2s1 ZINC000005161392 170072362 /nfs/dbraw/zinc/07/23/62/170072362.db2.gz ZTKUVMWYMSEYND-GZTJUZNOSA-N 0 1 297.383 4.141 40 30 CIEBMN O/N=C\c1cc(Cl)ccc1OCc1ccccc1Cl ZINC000006926918 170256203 /nfs/dbraw/zinc/25/62/03/170256203.db2.gz WTJCHZPEHFPZBV-IUXPMGMMSA-N 0 1 296.153 4.381 40 30 CIEBMN N#Cc1cccc(CSc2nc3ccc(Cl)cc3[nH]2)c1 ZINC000009204998 170366730 /nfs/dbraw/zinc/36/67/30/170366730.db2.gz LVZJXHBLPAQNGI-UHFFFAOYSA-N 0 1 299.786 4.380 40 30 CIEBMN CCCCCCCCCCCCCCCC(=O)[C@H](N)CO ZINC000032786897 567886245 /nfs/dbraw/zinc/88/62/45/567886245.db2.gz KBUNOSOGGAARKZ-QGZVFWFLSA-N 0 1 299.499 4.356 40 30 in-vitro CIEBMN CC1=Nc2ccccc2C1=NNc1ccc(Cl)cc1 ZINC000013305526 567118484 /nfs/dbraw/zinc/11/84/84/567118484.db2.gz SIASKVBSQJMLDG-XDJHFCHBSA-N 0 1 269.735 4.262 40 30 CIEBMN CC(C)C(=NN=c1[nH]c2ccccc2n1C)c1ccccc1 ZINC000408649280 567859153 /nfs/dbraw/zinc/85/91/53/567859153.db2.gz CZQURJCYUDDIKM-JZJYNLBNSA-N 0 1 292.386 4.046 40 30 CIEBMN CCCCCCCCSc1n[nH]c(=S)s1 ZINC000100074663 567912046 /nfs/dbraw/zinc/91/20/46/567912046.db2.gz SGPWFGFUABWPHC-UHFFFAOYSA-N 0 1 262.469 4.279 40 30 CIEBMN Cc1ccc(C)c(/N=C/c2ccc(O)c(Cl)c2)c1 ZINC000008368011 567938778 /nfs/dbraw/zinc/93/87/78/567938778.db2.gz TWWOXWNCSYSYJL-RQZCQDPDSA-N 0 1 259.736 4.413 40 30 CIEBMN Cc1ccc(C=NN=c2ccc3ccccc3[nH]2)s1 ZINC000005553591 170112555 /nfs/dbraw/zinc/11/25/55/170112555.db2.gz LLUZDLQWFNLXAP-MHWRWJLKSA-N 0 1 267.357 4.051 40 30 CIEBMN Cc1ccc(CN=Nc2ccc3ccccc3n2)s1 ZINC000005553591 170112556 /nfs/dbraw/zinc/11/25/56/170112556.db2.gz LLUZDLQWFNLXAP-MHWRWJLKSA-N 0 1 267.357 4.051 40 30 CIEBMN Cc1ccsc1C=NN=c1ccc2ccccc2[nH]1 ZINC000005579860 534456353 /nfs/dbraw/zinc/45/63/53/534456353.db2.gz PIKARIPADNTNGU-MHWRWJLKSA-N 0 1 267.357 4.051 40 30 CIEBMN Cc1ccsc1CN=Nc1ccc2ccccc2n1 ZINC000005579860 534456361 /nfs/dbraw/zinc/45/63/61/534456361.db2.gz 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