smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1cccc(N2CCN(C[C@H](O)COc3ccc(N)cc3)CC2)c1 ZINC000031343308 136117294 /nfs/dbraw/zinc/11/72/94/136117294.db2.gz MENTZCAIIFIRHY-SFHVURJKSA-N 0 1 357.454 1.839 40 10 FDCBMN O=C1NC(=O)C(=Cc2cc(Br)c(N3CCCCC3)o2)C(=O)N1 ZINC000408856438 570692471 /nfs/dbraw/zinc/69/24/71/570692471.db2.gz HHTGXBSVVYDNPD-UHFFFAOYSA-N 0 1 368.187 1.782 40 10 FDCBMN O=C1NC(=O)C(=Cc2ccc(OCc3cccc([N+](=O)[O-])c3)cc2)C(=O)N1 ZINC000408806589 570687839 /nfs/dbraw/zinc/68/78/39/570687839.db2.gz FQMPXWJPPSRFOR-UHFFFAOYSA-N 0 1 367.317 1.923 40 10 FDCBMN COc1cccc(/C=C2\C(=O)NN(c3ccccc3)C2=O)c1OCC(N)=O ZINC000006458214 518372393 /nfs/dbraw/zinc/37/23/93/518372393.db2.gz OSPZECOPTKBDKU-GXDHUFHOSA-N 0 1 367.361 1.021 40 10 FDCBMN CCOc1c(Br)cc(C=C2C(=O)NC(=O)NC2=O)cc1OC ZINC000113856134 524722218 /nfs/dbraw/zinc/72/22/18/524722218.db2.gz OPRDXIQYDRQLQD-UHFFFAOYSA-N 0 1 369.171 1.606 40 10 FDCBMN COc1ccc(C=C2C(=O)NC(=O)NC2=O)cc1OC(=O)c1ccccc1 ZINC000408878980 570694882 /nfs/dbraw/zinc/69/48/82/570694882.db2.gz DOFQNPKUDDUIFS-UHFFFAOYSA-N 0 1 366.329 1.664 40 10 FDCBMN COC(=O)c1ccc(N=Nc2ncc(C[C@H](NC(C)=O)C(=O)OC)[nH]2)cc1 ZINC000017045955 518773050 /nfs/dbraw/zinc/77/30/50/518773050.db2.gz HPJZHERYAKXLMU-OXBTWTFQSA-N 0 1 373.369 1.832 40 10 FDCBMN C[C@@H]1[C@@H](C)CCCN1c1ccc([N+](=O)[O-])cc1C=C1C(=O)NC(=O)NC1=O ZINC000059488770 522339249 /nfs/dbraw/zinc/33/92/49/522339249.db2.gz IHSXUQCASUXDJA-WDEREUQCSA-N 0 1 372.381 1.969 40 10 FDCBMN Cc1nn(-c2cccc([N+](=O)[O-])c2)c(C)c1/C=C1\C(=O)NC(=O)N(C)C1=O ZINC000408758254 571153593 /nfs/dbraw/zinc/15/35/93/571153593.db2.gz XMIMOTRBGKTTSI-RIYZIHGNSA-N 0 1 369.337 1.489 40 10 FDCBMN COc1cc(Br)c(C=C2C(=O)NC(=O)NC2=O)cc1OC ZINC000001078979 219366256 /nfs/dbraw/zinc/36/62/56/219366256.db2.gz JOXHQIAISKUBAW-UHFFFAOYSA-N 0 1 355.144 1.216 40 10 FDCBMN Cc1[nH]n(-c2ccc(C)cc2C)c(=O)c1C=C1C(=O)N(C)C(=O)N(C)C1=O ZINC000003205410 204082684 /nfs/dbraw/zinc/08/26/84/204082684.db2.gz ISHUDHLELLNMGQ-UHFFFAOYSA-N 0 1 368.393 1.937 40 10 FDCBMN Cc1[nH]n(-c2ccc(Cl)cc2)c(=O)c1C=C1C(=O)NC(=S)N[C@H]1O ZINC000006184328 204240197 /nfs/dbraw/zinc/24/01/97/204240197.db2.gz FXMMRSXEHCSJMU-DSDFTUOUSA-N 0 1 364.814 1.246 40 10 FDCBMN Cc1cc(/C=C2/C(=O)NC(=O)N(C)C2=O)c(C)n1-c1ccc2c(c1)OCO2 ZINC000000853109 518221959 /nfs/dbraw/zinc/22/19/59/518221959.db2.gz KTKAJJLUVLAJLW-AUWJEWJLSA-N 0 1 367.361 1.914 40 10 FDCBMN CCN1CCN([C@H](c2nnnn2CCOC)c2ccc(N(C)C)cc2)CC1 ZINC000019528018 209608060 /nfs/dbraw/zinc/60/80/60/209608060.db2.gz NKKFHCUCWDGHRB-SFHVURJKSA-N 0 1 373.505 1.112 40 10 FDCBMN O=C1NC(=O)C(=Cc2ccc(Sc3ncccn3)c([N+](=O)[O-])c2)C(=O)N1 ZINC000409105361 570726502 /nfs/dbraw/zinc/72/65/02/570726502.db2.gz ISEHKHOEOQULRA-UHFFFAOYSA-N 0 1 371.334 1.285 40 10 FDCBMN Nc1ccc(C[N@@H+](CCCCCC(=O)[O-])[C@H]2CCS(=O)(=O)C2)cc1 ZINC000575421240 550462353 /nfs/dbraw/zinc/46/23/53/550462353.db2.gz NVBRCEZQSPOGCP-INIZCTEOSA-N 0 1 354.472 1.903 40 10 FDCBMN O=C1NC(=O)C(=Cc2cc(Br)c(N3CCCC3)o2)C(=O)N1 ZINC000408848788 570692058 /nfs/dbraw/zinc/69/20/58/570692058.db2.gz SSLYSPDFRYJQDK-UHFFFAOYSA-N 0 1 354.160 1.392 40 10 FDCBMN CCOC(=O)c1ccc(N2NC(=O)/C(=C\c3ccc(O)cc3O)C2=O)cc1 ZINC000033682954 519588782 /nfs/dbraw/zinc/58/87/82/519588782.db2.gz QBVHZLQQROWSDE-OQLLNIDSSA-N 0 1 368.345 1.736 40 10 FDCBMN Cc1nn(Cc2ccccc2)c(C)c1NC=C1C(=O)NC(=O)N(C)C1=O ZINC000059858851 522342291 /nfs/dbraw/zinc/34/22/91/522342291.db2.gz GKYGIDDJTTVUJN-NTEUORMPSA-N 0 1 353.382 1.552 40 10 FDCBMN COc1cccc(/C=C2\C(=O)NC(=O)N(Cc3ccco3)C2=O)c1OC ZINC000083295032 524252281 /nfs/dbraw/zinc/25/22/81/524252281.db2.gz IPNVBSISGVHCIZ-UKTHLTGXSA-N 0 1 356.334 1.959 40 10 FDCBMN COc1ccc(N2C(=O)/C(=C/c3cccn3C)C(=O)NC2=S)c(OC)c1 ZINC000409107521 570727012 /nfs/dbraw/zinc/72/70/12/570727012.db2.gz RYUBZURPOOUTQO-UKTHLTGXSA-N 0 1 371.418 1.874 40 10 FDCBMN COc1ccc(C(=O)Oc2ccccc2C=C2C(=O)NC(=O)NC2=O)cc1 ZINC000408890191 570695299 /nfs/dbraw/zinc/69/52/99/570695299.db2.gz PLMWAQSOJUNMLL-UHFFFAOYSA-N 0 1 366.329 1.664 40 10 FDCBMN O=C1NC(=O)C(=Cc2ccc(Sc3ccccn3)c([N+](=O)[O-])c2)C(=O)N1 ZINC000408991407 570708519 /nfs/dbraw/zinc/70/85/19/570708519.db2.gz NVEGZLUQUMOXDC-UHFFFAOYSA-N 0 1 370.346 1.890 40 10 FDCBMN O=C1NC(=O)N(C2CCCC2)C(=O)/C1=C/c1ccc(N2CCOCC2)o1 ZINC000004999325 263337822 /nfs/dbraw/zinc/33/78/22/263337822.db2.gz UPUUBCKTGUVRBF-SDNWHVSQSA-N 0 1 359.382 1.521 40 10 FDCBMN O=C1NC(=O)C(=Cc2ccccc2OCc2cccc([N+](=O)[O-])c2)C(=O)N1 ZINC000408816851 570689161 /nfs/dbraw/zinc/68/91/61/570689161.db2.gz VILHBOLLQLUUOT-UHFFFAOYSA-N 0 1 367.317 1.923 40 10 FDCBMN O=C(COc1ccc(C=C2C(=O)NC(=O)NC2=O)cc1)NC1CCCCC1 ZINC000004957329 518321160 /nfs/dbraw/zinc/32/11/60/518321160.db2.gz GUGPXUJCHWOMPF-UHFFFAOYSA-N 0 1 371.393 1.264 40 10 FDCBMN COc1ccc(/C=C2\C(=O)NC(=O)N(Cc3ccco3)C2=O)c(OC)c1 ZINC000033910629 519591630 /nfs/dbraw/zinc/59/16/30/519591630.db2.gz YUCBYBODCLWUGI-RIYZIHGNSA-N 0 1 356.334 1.959 40 10 FDCBMN O=C1NC(=O)N(Cc2ccco2)C(=O)C1=CNCCCc1ccccc1 ZINC000408547028 537848971 /nfs/dbraw/zinc/84/89/71/537848971.db2.gz FSDLMSGHDVSINO-VBKFSLOCSA-N 0 1 353.378 1.964 40 10 FDCBMN COc1cc(/C=C2\C(=O)NN(c3ccccc3)C2=O)ccc1OCC(N)=O ZINC000005001069 210179143 /nfs/dbraw/zinc/17/91/43/210179143.db2.gz GGLHWMZKTXXAPA-NTEUORMPSA-N 0 1 367.361 1.021 40 10 FDCBMN COC(=O)COc1cccc(/C=C2/C(=O)NN(c3ccccc3)C2=O)c1 ZINC000107658480 525903761 /nfs/dbraw/zinc/90/37/61/525903761.db2.gz WQDIXFVZHZYYHV-WJDWOHSUSA-N 0 1 352.346 1.700 40 10 FDCBMN COC(=O)COc1ccc(/C=C2\C(=O)NC(=O)N(C3CCCC3)C2=O)cc1 ZINC000004992973 263337595 /nfs/dbraw/zinc/33/75/95/263337595.db2.gz RJBXNCRWESTDIV-XNTDXEJSSA-N 0 1 372.377 1.643 40 10 FDCBMN O=C1NC(=NCCO)SC1=C1C(=O)Nc2ccc(Br)cc21 ZINC000256055577 534781730 /nfs/dbraw/zinc/78/17/30/534781730.db2.gz LXRMQYQNSQVCPM-KTKRTIGZSA-N 0 1 368.212 1.324 40 10 FDCBMN CC1=NN(c2cccc3ccccc32)C(=O)C1=Cc1c(O)[nH]c(=O)[nH]c1=O ZINC000016607584 211164334 /nfs/dbraw/zinc/16/43/34/211164334.db2.gz ZJNUKMLXYAKPNC-UKTHLTGXSA-N 0 1 362.345 1.728 40 10 FDCBMN C[C@@H]1CN(c2nc3c(c(=O)[nH]2)CCN(Cc2ccccc2O)C3)C[C@H](C)O1 ZINC000012184566 518594130 /nfs/dbraw/zinc/59/41/30/518594130.db2.gz VAFDDAVXLLOQIF-OKILXGFUSA-N 0 1 370.453 1.647 40 10 FDCBMN COC(=O)COc1ccccc1/C=C1/C(=O)NN(c2ccccc2)C1=O ZINC000033528239 519587295 /nfs/dbraw/zinc/58/72/95/519587295.db2.gz QLHUNAYUMLOFLW-PTNGSMBKSA-N 0 1 352.346 1.700 40 10 FDCBMN O=C1NC(=O)C(=Cc2ccccc2OCc2ccc([N+](=O)[O-])cc2)C(=O)N1 ZINC000408725528 570679511 /nfs/dbraw/zinc/67/95/11/570679511.db2.gz LEASYSWLBFHUEK-UHFFFAOYSA-N 0 1 367.317 1.923 40 10 FDCBMN Cc1[nH]n(-c2ccc(Cl)cc2)c(=O)c1C=C1C(=O)NC(=S)N[C@@H]1O ZINC000006184329 518365877 /nfs/dbraw/zinc/36/58/77/518365877.db2.gz FXMMRSXEHCSJMU-HUMZTAOYSA-N 0 1 364.814 1.246 40 10 FDCBMN Cc1ccc(N2NC(=O)C(=Cc3c(Cl)nc(N)[nH]c3=O)C2=O)cc1C ZINC000005530155 518348682 /nfs/dbraw/zinc/34/86/82/518348682.db2.gz SOFVFFBHRSZDBY-WDZFZDKYSA-N 0 1 359.773 1.084 40 10 FDCBMN COc1cccc(N2CCN(C[C@@H](O)COc3ccc(N)cc3)CC2)c1 ZINC000031343305 537123068 /nfs/dbraw/zinc/12/30/68/537123068.db2.gz MENTZCAIIFIRHY-GOSISDBHSA-N 0 1 357.454 1.839 40 10 FDCBMN O=C1NC(=O)C(=Cc2ccccc2OS(=O)(=O)c2ccccc2)C(=O)N1 ZINC000409066800 570718370 /nfs/dbraw/zinc/71/83/70/570718370.db2.gz BMHZYGNVZXRNCF-UHFFFAOYSA-N 0 1 372.358 1.204 40 10 FDCBMN CC1=NN(c2cccc3ccccc32)C(=O)C1=Cc1c(O)[nH]c(=O)[nH]c1=O ZINC000100947773 222257486 /nfs/dbraw/zinc/25/74/86/222257486.db2.gz ZJNUKMLXYAKPNC-LCYFTJDESA-N 0 1 362.345 1.728 40 10 FDCBMN O=C1NC(=O)N(Cc2ccco2)C(=O)C1=CNc1ccc2c(c1)OCO2 ZINC000408547087 537848626 /nfs/dbraw/zinc/84/86/26/537848626.db2.gz TYLHDCGOALQRLR-GHXNOFRVSA-N 0 1 355.306 1.583 40 10 FDCBMN C[C@H]1CCCN(c2ccc([N+](=O)[O-])cc2C=C2C(=O)NC(=O)NC2=O)[C@H]1C ZINC000253565891 571291741 /nfs/dbraw/zinc/29/17/41/571291741.db2.gz IHSXUQCASUXDJA-QWRGUYRKSA-N 0 1 372.381 1.969 40 10 FDCBMN COc1cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)ccc1OCC(N)=O ZINC000013564825 220075372 /nfs/dbraw/zinc/07/53/72/220075372.db2.gz GGLHWMZKTXXAPA-ZROIWOOFSA-N 0 1 367.361 1.021 40 10 FDCBMN COC(=O)c1ccc(N=Nc2ncc(C[C@@H](NC(C)=O)C(=O)OC)[nH]2)cc1 ZINC000104183542 222352323 /nfs/dbraw/zinc/35/23/23/222352323.db2.gz HPJZHERYAKXLMU-NAJQJYEQSA-N 0 1 373.369 1.832 40 10 FDCBMN CCOC(=O)c1ccc(N2NC(=O)/C(=C\c3ccc(O)c(O)c3)C2=O)cc1 ZINC000005510894 263341635 /nfs/dbraw/zinc/34/16/35/263341635.db2.gz PLHZKCKNCUXHNJ-NTEUORMPSA-N 0 1 368.345 1.736 40 10 FDCBMN NC(=O)COc1ccc(Cl)cc1/C=C1/C(=O)NN(c2ccccc2)C1=O ZINC000034719603 519595663 /nfs/dbraw/zinc/59/56/63/519595663.db2.gz ZJGVRDRTEKXENG-ZROIWOOFSA-N 0 1 371.780 1.666 40 10 FDCBMN COc1cc(/C=C2\C(=O)NC(=O)N(C3CCCC3)C2=O)cc2c1OCO2 ZINC000004992987 263337580 /nfs/dbraw/zinc/33/75/80/263337580.db2.gz RNCWERNBTPIJMR-WUXMJOGZSA-N 0 1 358.350 1.828 40 10 FDCBMN COc1ccc(OC)c(/C=C2\C(=O)NC(=O)N(Cc3ccco3)C2=O)c1 ZINC000083312684 524251751 /nfs/dbraw/zinc/25/17/51/524251751.db2.gz BCYCGPLQJJKANW-NTEUORMPSA-N 0 1 356.334 1.959 40 10 FDCBMN O=C1NC(=O)C(=CNC(=S)Nc2cc(Cl)ccc2Cl)C(=O)N1 ZINC000104305368 222355207 /nfs/dbraw/zinc/35/52/07/222355207.db2.gz BIYAEUWNDSLMHI-UHFFFAOYSA-N 0 1 359.194 1.530 40 10 FDCBMN COc1cc(/C=C2\C(=O)NC(=O)N(C3CCCC3)C2=O)cc(OC)c1O ZINC000004992970 518324113 /nfs/dbraw/zinc/32/41/13/518324113.db2.gz FLTFSZAIRKHUMO-KPKJPENVSA-N 0 1 360.366 1.814 40 10 FDCBMN O=C1NC(=O)C(=Cc2cccn2-c2cccc(Br)c2)C(=O)N1 ZINC000409012741 570712624 /nfs/dbraw/zinc/71/26/24/570712624.db2.gz RSSCBYJZPWTXCB-UHFFFAOYSA-N 0 1 360.167 1.989 40 10 FDCBMN O=C1NC(=O)C(=Cc2cc([N+](=O)[O-])ccc2Sc2ncccn2)C(=O)N1 ZINC000409091009 263523835 /nfs/dbraw/zinc/52/38/35/263523835.db2.gz SELVMVHOZUFYAX-UHFFFAOYSA-N 0 1 371.334 1.285 40 10 FDCBMN O=C1NC(=O)C(=Cc2cccc(OS(=O)(=O)c3ccccc3)c2)C(=O)N1 ZINC000408893272 570696174 /nfs/dbraw/zinc/69/61/74/570696174.db2.gz DMCZCYMCVZFLBS-UHFFFAOYSA-N 0 1 372.358 1.204 40 10 FDCBMN Cn1c2ccc(/C=C3\C(=O)NC(=O)N(C4CCCC4)C3=O)cc2n(C)c1=O ZINC000004992986 263337475 /nfs/dbraw/zinc/33/74/75/263337475.db2.gz CKGVVIVUZVJWFJ-UKTHLTGXSA-N 0 1 368.393 1.281 40 10 FDCBMN CCCC1=NN(c2ccc([N+](=O)[O-])cc2)C(=O)/C1=C\NN1CCN(C)CC1 ZINC000013856407 518669335 /nfs/dbraw/zinc/66/93/35/518669335.db2.gz LKIAGVRGLCVNKU-SSZFMOIBSA-N 0 1 372.429 1.733 40 10 FDCBMN COc1cc(C=C2C(=O)NC(=O)NC2=O)c(OC)cc1Br ZINC000016194740 518745332 /nfs/dbraw/zinc/74/53/32/518745332.db2.gz QQLZEORJXMQTCI-UHFFFAOYSA-N 0 1 355.144 1.216 40 10 FDCBMN COC(=O)c1ccc(N=Nc2ncc(C[C@@H](NC(C)=O)C(=O)OC)[nH]2)cc1 ZINC000017045947 518773081 /nfs/dbraw/zinc/77/30/81/518773081.db2.gz HPJZHERYAKXLMU-CTBAPTLKSA-N 0 1 373.369 1.832 40 10 FDCBMN COC(=O)COc1ccc(/C=C2/C(=O)NN(c3ccccc3)C2=O)cc1 ZINC000035128884 519602140 /nfs/dbraw/zinc/60/21/40/519602140.db2.gz QXKAJPCRYRPNIG-WJDWOHSUSA-N 0 1 352.346 1.700 40 10 FDCBMN COC(=O)c1ccc(NC=C2C(=O)NC(=O)N(Cc3ccco3)C2=O)cc1 ZINC000105674557 525526169 /nfs/dbraw/zinc/52/61/69/525526169.db2.gz LSNCLGLPWMWBJF-ZROIWOOFSA-N 0 1 369.333 1.641 40 10 FDCBMN Cc1nn(-c2cccc([N+](=O)[O-])c2)c(C)c1C=C1C(=O)NC(=O)NC1=O ZINC000108055429 525932884 /nfs/dbraw/zinc/93/28/84/525932884.db2.gz AQDWYSZYLGBXPR-UHFFFAOYSA-N 0 1 355.310 1.147 40 10 FDCBMN COc1cc2c(cc1/C=C1\C(=O)NC(=O)N(Cc3ccco3)C1=O)OCO2 ZINC000107549620 525894620 /nfs/dbraw/zinc/89/46/20/525894620.db2.gz QIGRCCNIBLUHLI-LFYBBSHMSA-N 0 1 370.317 1.679 40 10 FDCBMN COc1ccc(N2CCN(CCNc3ncnc4nc[nH]c43)CC2)cc1 ZINC000002719656 536699333 /nfs/dbraw/zinc/69/93/33/536699333.db2.gz OBKHRLAFSCDSOS-UHFFFAOYSA-N 0 1 353.430 1.596 40 10 FDCBMN Nc1ccc(C[N@@H+](CCCCCC(=O)[O-])[C@@H]2CCS(=O)(=O)C2)cc1 ZINC000575421246 550462253 /nfs/dbraw/zinc/46/22/53/550462253.db2.gz NVBRCEZQSPOGCP-MRXNPFEDSA-N 0 1 354.472 1.903 40 10 FDCBMN CCN(CC)c1cc2[nH]c(=O)[nH]c2cc1NC=C1C(=O)NC(=O)N(C)C1=O ZINC000408536053 570516878 /nfs/dbraw/zinc/51/68/78/570516878.db2.gz VLYCZUJKOXEJOX-CMDGGOBGSA-N 0 1 372.385 1.119 40 10 FDCBMN Cc1[nH]n(-c2cccc(Cl)c2)c(=O)c1C=C1C(=O)N(C)C(=O)N(C)C1=O ZINC000005378156 204207581 /nfs/dbraw/zinc/20/75/81/204207581.db2.gz JHXXGIRAYQDGTI-UHFFFAOYSA-N 0 1 374.784 1.974 40 10 FDCBMN CCc1cccc2c(/C=C3\C(=O)NC(=O)N(CC)C3=O)cn(CC(N)=O)c21 ZINC000006568140 263345950 /nfs/dbraw/zinc/34/59/50/263345950.db2.gz XSOPIHOWZBDMIE-RIYZIHGNSA-N 0 1 368.393 1.171 40 10 FDCBMN CN1CCN(c2ccc(CNC(=O)[C@@H]3COc4ccccc4O3)cc2)CC1 ZINC000218303133 523926289 /nfs/dbraw/zinc/92/62/89/523926289.db2.gz MTZUSTLKLJKUJI-FQEVSTJZSA-N 0 1 367.449 1.895 40 10 FDCBMN CC(=O)Oc1ccc(-n2c(C)cc(C=C3C(=O)NC(=O)NC3=O)c2C)cc1 ZINC000004853869 206182704 /nfs/dbraw/zinc/18/27/04/206182704.db2.gz TVDRYWGSVPWPED-UHFFFAOYSA-N 0 1 367.361 1.769 40 10 FDCBMN Cc1n[nH]c(C)c1NC=C1C(=O)NC(=O)N(CCc2ccccc2)C1=O ZINC000408529019 570509435 /nfs/dbraw/zinc/50/94/35/570509435.db2.gz GTOPUWZWWYIGMM-GXDHUFHOSA-N 0 1 353.382 1.643 40 10 FDCBMN CN(C)c1ccc(NC=C2C(=O)NC(=O)N(Cc3ccco3)C2=O)cc1 ZINC000408547101 537848688 /nfs/dbraw/zinc/84/86/88/537848688.db2.gz WADWJSWQFRPVRK-GDNBJRDFSA-N 0 1 354.366 1.920 40 10 FDCBMN 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