smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1noc(NC(=O)c2c(C)onc2-c2c(Cl)cccc2Cl)c1[N+](=O)[O-] ZINC000004350241 204041098 /nfs/dbraw/zinc/04/10/98/204041098.db2.gz PDFUGQXQJQWLBI-UHFFFAOYSA-N 0 2 397.174 4.414 50 5 GIBALN O=C(/C=C/c1ccc(-c2ccccc2[N+](=O)[O-])o1)Nc1cccc([N+](=O)[O-])c1 ZINC000004551665 204051864 /nfs/dbraw/zinc/05/18/64/204051864.db2.gz VOZATLZFCRMPTR-PKNBQFBNSA-N 0 2 379.328 4.415 50 5 GIBALN O=[N+]([O-])c1ccc(Cl)c(S(=O)(=O)Nc2ccc(SC(F)F)cc2)c1 ZINC000005525323 570625797 /nfs/dbraw/zinc/62/57/97/570625797.db2.gz MKVIUIMNCKOSKE-UHFFFAOYSA-N 0 2 394.808 4.364 50 5 GIBALN O=[N+]([O-])c1cc(NS(=O)(=O)c2cc(Cl)ccc2Cl)ccc1Cl ZINC000004611355 204057065 /nfs/dbraw/zinc/05/70/65/204057065.db2.gz QVGUJLRZFOJKHY-UHFFFAOYSA-N 0 2 381.624 4.356 50 5 GIBALN Cc1cc([N+](=O)[O-])ccc1C(=O)Nc1cc(Cl)cc(Br)c1O ZINC000079014415 570469135 /nfs/dbraw/zinc/46/91/35/570469135.db2.gz YKBPYEVGIQBISF-UHFFFAOYSA-N 0 2 385.601 4.277 50 5 GIBALN O=[N+]([O-])c1ccccc1S(=O)(=O)Nc1ccc(Cl)c(C(F)(F)F)c1 ZINC000000869536 570663770 /nfs/dbraw/zinc/66/37/70/570663770.db2.gz XHQJHTDNPQSCNV-UHFFFAOYSA-N 0 2 380.731 4.068 50 5 GIBALN O=c1[nH]c(=O)c([N+](=O)[O-])c(C=Cc2ccc(-c3cccc(Cl)c3Cl)o2)[nH]1 ZINC000013943435 570883333 /nfs/dbraw/zinc/88/33/33/570883333.db2.gz LDNVABQMPPWPCZ-GQCTYLIASA-N 0 2 394.170 4.121 50 5 GIBALN O=C(c1cccs1)N1N=C(c2cccs2)C[C@H]1c1ccc([N+](=O)[O-])c(O)c1 ZINC000242273534 206128399 /nfs/dbraw/zinc/12/83/99/206128399.db2.gz YDNKHVHNBLVRDD-AWEZNQCLSA-N 0 2 399.453 4.415 50 5 GIBALN O=C1S/C(=C\c2ccc(O)c([N+](=O)[O-])c2)C(=O)N1c1ccccc1Cl ZINC000036384512 570652041 /nfs/dbraw/zinc/65/20/41/570652041.db2.gz SSZUWCMRGZZOAZ-ZSOIEALJSA-N 0 2 376.777 4.195 50 5 GIBALN CC[N@H+]1Cc2c(nc3ccccc3c2C(=O)[O-])/C(=C/c2ccccc2[N+](=O)[O-])C1 ZINC000006429609 204178742 /nfs/dbraw/zinc/17/87/42/204178742.db2.gz JDRLWPQIBOQCFC-RVDMUPIBSA-N 0 2 389.411 4.217 50 5 GIBALN CC[N@@H+]1Cc2c(nc3ccccc3c2C(=O)[O-])/C(=C/c2ccccc2[N+](=O)[O-])C1 ZINC000006429609 204178745 /nfs/dbraw/zinc/17/87/45/204178745.db2.gz JDRLWPQIBOQCFC-RVDMUPIBSA-N 0 2 389.411 4.217 50 5 GIBALN O=[N+]([O-])c1ccccc1S(=O)(=O)Nc1ccccc1N1CCc2ccccc21 ZINC000032086521 204908927 /nfs/dbraw/zinc/90/89/27/204908927.db2.gz ZFHXHMGLHVCHKR-UHFFFAOYSA-N 0 2 395.440 4.090 50 5 GIBALN O=c1[nH]c(=O)c([N+](=O)[O-])c(C=Cc2ccc(-c3cc(Cl)ccc3Cl)o2)[nH]1 ZINC000013943434 570883194 /nfs/dbraw/zinc/88/31/94/570883194.db2.gz FKVNNHZLWHYALF-GORDUTHDSA-N 0 2 394.170 4.121 50 5 GIBALN COc1cc2c(cc1NS(=O)(=O)c1ccc([N+](=O)[O-])cc1)oc1ccccc12 ZINC000004062830 204025012 /nfs/dbraw/zinc/02/50/12/204025012.db2.gz DOKFYALGHJFBTA-UHFFFAOYSA-N 0 2 398.396 4.304 50 5 GIBALN O=[N+]([O-])c1ccc(Cl)c(S(=O)(=O)Nc2ccc(Cl)c(Cl)c2)c1 ZINC000004786008 570989867 /nfs/dbraw/zinc/98/98/67/570989867.db2.gz OBXIQIPNKQMMFC-UHFFFAOYSA-N 0 2 381.624 4.356 50 5 GIBALN O=C1S/C(=C\c2ccc(O)c([N+](=O)[O-])c2)C(=O)N1c1cccc(Cl)c1 ZINC000036047426 205003624 /nfs/dbraw/zinc/00/36/24/205003624.db2.gz GULSLYPKSDPZME-AUWJEWJLSA-N 0 2 376.777 4.195 50 5 GIBALN O=[N+]([O-])c1ccc(S(=O)(=O)Nc2cccc3cc4ccccc4nc32)cc1 ZINC000004062837 570927611 /nfs/dbraw/zinc/92/76/11/570927611.db2.gz XHSSZAIYIRZAGA-UHFFFAOYSA-N 0 2 379.397 4.097 50 5 GIBALN O=c1nc2n(-c3ccc(Cl)c(Cl)c3)c3cccc(Cl)c3cc-2c(=O)[nH]1 ZINC000002253712 817381283 /nfs/dbraw/zinc/38/12/83/817381283.db2.gz PDBRRTNYQLPEBB-UHFFFAOYSA-N 0 2 392.629 4.139 50 5 GIBALN O=[N+]([O-])c1ccc(Nc2ccccc2)c(NS(=O)(=O)c2ccccc2F)c1 ZINC000007051979 570772513 /nfs/dbraw/zinc/77/25/13/570772513.db2.gz QAGAFDNRMYTZOO-UHFFFAOYSA-N 0 2 387.392 4.278 50 5 GIBALN Cc1ccc(-c2csc(-n3[nH]c(-c4ccc([N+](=O)[O-])cc4)cc3=O)n2)cc1 ZINC000100004616 208369425 /nfs/dbraw/zinc/36/94/25/208369425.db2.gz LHCMRWDANMWOSR-UHFFFAOYSA-N 0 2 378.413 4.168 50 5 GIBALN O=c1oc2ccccc2cc1-c1nnc(Nc2cc([N+](=O)[O-])ccc2F)s1 ZINC000002956009 817408818 /nfs/dbraw/zinc/40/88/18/817408818.db2.gz AONXXSWHCBBIDH-UHFFFAOYSA-N 0 2 384.348 4.102 50 5 GIBALN COc1ccc(NC(=O)c2ccc([N+](=O)[O-])c(O)c2)cc1Cc1ccccc1 ZINC000036451988 570713669 /nfs/dbraw/zinc/71/36/69/570713669.db2.gz XVFRTPYYHSBGKW-UHFFFAOYSA-N 0 2 378.384 4.152 50 5 GIBALN O=C1S/C(=C/c2ccc(O)c([N+](=O)[O-])c2)C(=O)N1Cc1ccc(Cl)cc1 ZINC000033293732 570963533 /nfs/dbraw/zinc/96/35/33/570963533.db2.gz AMRWWHVYZJGSON-OVCLIPMQSA-N 0 2 390.804 4.190 50 5 GIBALN O=C1S/C(=C\c2ccc(O)c([N+](=O)[O-])c2)C(=O)N1Cc1ccc(Cl)cc1 ZINC000015009888 207040947 /nfs/dbraw/zinc/04/09/47/207040947.db2.gz AMRWWHVYZJGSON-NVNXTCNLSA-N 0 2 390.804 4.190 50 5 GIBALN CCCCOc1ccc(-c2nc(-c3cccc([N+](=O)[O-])c3O)cc(=O)o2)cc1 ZINC000013799692 570791097 /nfs/dbraw/zinc/79/10/97/570791097.db2.gz GEYUGCUDUPWKHA-UHFFFAOYSA-N 0 2 382.372 4.162 50 5 GIBALN O=C1c2ccccc2N[C@H](c2ccc(O)c([N+](=O)[O-])c2)N1c1ccc(Cl)cn1 ZINC000048375290 570249547 /nfs/dbraw/zinc/24/95/47/570249547.db2.gz MOIQHHFFPMFSMD-SFHVURJKSA-N 0 2 396.790 4.120 50 5 GIBALN O=C(Nc1nnc(-c2cc(Cl)ccc2Cl)o1)c1ccc([N+](=O)[O-])s1 ZINC000004479415 570801616 /nfs/dbraw/zinc/80/16/16/570801616.db2.gz KRIWHLBNESFESN-UHFFFAOYSA-N 0 2 385.188 4.265 50 5 GIBALN O=C1c2ccccc2N[C@@H](c2ccc(O)c([N+](=O)[O-])c2)N1c1ccc(Cl)cn1 ZINC000048375289 570249540 /nfs/dbraw/zinc/24/95/40/570249540.db2.gz MOIQHHFFPMFSMD-GOSISDBHSA-N 0 2 396.790 4.120 50 5 GIBALN O=C(Nc1cccc(OCc2ccc(F)cc2)c1)c1cc(O)ccc1[N+](=O)[O-] ZINC000170617898 570875454 /nfs/dbraw/zinc/87/54/54/570875454.db2.gz XIPHAZXWJRQFJU-UHFFFAOYSA-N 0 2 382.347 4.271 50 5 GIBALN CCOC(=O)c1cc(N)ccc1-c1c2ccc(O)cc2oc2cc(=O)ccc1-2 ZINC000004718455 817533104 /nfs/dbraw/zinc/53/31/04/817533104.db2.gz MUGROJVUWOVYPG-UHFFFAOYSA-N 0 2 375.380 4.029 50 5 GIBALN O=c1[nH]c(=O)c([N+](=O)[O-])c(C=Cc2ccc(-c3cccc(Cl)c3Cl)o2)[nH]1 ZINC000032690757 570742228 /nfs/dbraw/zinc/74/22/28/570742228.db2.gz LDNVABQMPPWPCZ-XQRVVYSFSA-N 0 2 394.170 4.121 50 5 GIBALN CC[N@H+]1Cc2c(nc3ccccc3c2C(=O)[O-])/C(=C/c2ccc([N+](=O)[O-])cc2)C1 ZINC000006496952 570482008 /nfs/dbraw/zinc/48/20/08/570482008.db2.gz YAFQJSXSGDHXPU-RVDMUPIBSA-N 0 2 389.411 4.217 50 5 GIBALN CC[N@@H+]1Cc2c(nc3ccccc3c2C(=O)[O-])/C(=C/c2ccc([N+](=O)[O-])cc2)C1 ZINC000006496952 570482013 /nfs/dbraw/zinc/48/20/13/570482013.db2.gz YAFQJSXSGDHXPU-RVDMUPIBSA-N 0 2 389.411 4.217 50 5 GIBALN CC[N@H+]1Cc2c(nc3ccccc3c2C(=O)[O-])/C(=C/c2cccc([N+](=O)[O-])c2)C1 ZINC000006561192 570483444 /nfs/dbraw/zinc/48/34/44/570483444.db2.gz QRYSFYLAMXGUCV-XNTDXEJSSA-N 0 2 389.411 4.217 50 5 GIBALN CC[N@@H+]1Cc2c(nc3ccccc3c2C(=O)[O-])/C(=C/c2cccc([N+](=O)[O-])c2)C1 ZINC000006561192 570483446 /nfs/dbraw/zinc/48/34/46/570483446.db2.gz QRYSFYLAMXGUCV-XNTDXEJSSA-N 0 2 389.411 4.217 50 5 GIBALN CC[C@H](C)c1ccc(S(=O)(=O)Nc2cc(Cl)c([N+](=O)[O-])cc2O)cc1 ZINC000004582917 570910926 /nfs/dbraw/zinc/91/09/26/570910926.db2.gz CROKTKRIGBNNHG-JTQLQIEISA-N 0 2 384.841 4.268 50 5 GIBALN CC[N@H+]1Cc2c(nc3ccccc3c2C(=O)[O-])/C(=C\c2cccc([N+](=O)[O-])c2)C1 ZINC000097993210 211376577 /nfs/dbraw/zinc/37/65/77/211376577.db2.gz QRYSFYLAMXGUCV-GDNBJRDFSA-N 0 2 389.411 4.217 50 5 GIBALN CC[N@@H+]1Cc2c(nc3ccccc3c2C(=O)[O-])/C(=C\c2cccc([N+](=O)[O-])c2)C1 ZINC000097993210 211376582 /nfs/dbraw/zinc/37/65/82/211376582.db2.gz QRYSFYLAMXGUCV-GDNBJRDFSA-N 0 2 389.411 4.217 50 5 GIBALN Cn1ncc2c1[nH]c1c(oc3cc(O)cc(=O)c31)c2-c1ccc(O)c(Cl)c1 ZINC000524732565 570769878 /nfs/dbraw/zinc/76/98/78/570769878.db2.gz PKBUQAXHNMTELN-UHFFFAOYSA-N 0 2 381.775 4.305 50 5 GIBALN O=[N+]([O-])c1cc(Cl)ccc1NS(=O)(=O)c1cccc(C(F)(F)F)c1 ZINC000012680461 221218578 /nfs/dbraw/zinc/21/85/78/221218578.db2.gz WJGZAUKTJKJHRY-UHFFFAOYSA-N 0 2 380.731 4.068 50 5 GIBALN O=c1cc(-c2cccc([N+](=O)[O-])c2O)nc(-c2ccc(Cl)cc2Cl)o1 ZINC000036058080 570524529 /nfs/dbraw/zinc/52/45/29/570524529.db2.gz CVFSAJXYBRBPCD-UHFFFAOYSA-N 0 2 379.155 4.289 50 5 GIBALN COc1cc2c(cc1NS(=O)(=O)c1cccc([N+](=O)[O-])c1)oc1ccccc12 ZINC000004548649 570853365 /nfs/dbraw/zinc/85/33/65/570853365.db2.gz WHOXLURNHKROCI-UHFFFAOYSA-N 0 2 398.396 4.304 50 5 GIBALN COc1ccc2nc3ccccc3nc2c1NS(=O)(=O)c1ccc(Cl)cc1 ZINC000006213824 570342678 /nfs/dbraw/zinc/34/26/78/570342678.db2.gz HRFDGMNRJQWOEY-UHFFFAOYSA-N 0 2 399.859 4.246 50 5 GIBALN O=c1c2sc3ccc([N+](=O)[O-])cc3c2[nH]c(=S)n1CCc1ccccc1 ZINC000102724210 570858524 /nfs/dbraw/zinc/85/85/24/570858524.db2.gz VEFLNOJQZDLADG-UHFFFAOYSA-N 0 2 383.454 4.425 50 5 GIBALN O=c1nc2n(-c3ccc(Cl)c(Cl)c3)c3cc(Cl)ccc3cc-2c(=O)[nH]1 ZINC000002251001 817381476 /nfs/dbraw/zinc/38/14/76/817381476.db2.gz GBTGQFNJZOQLFQ-UHFFFAOYSA-N 0 2 392.629 4.139 50 5 GIBALN CC[N@H+]1Cc2c(nc3ccccc3c2C(=O)[O-])/C(=C\c2ccc([N+](=O)[O-])cc2)C1 ZINC000033502639 570409423 /nfs/dbraw/zinc/40/94/23/570409423.db2.gz YAFQJSXSGDHXPU-PTNGSMBKSA-N 0 2 389.411 4.217 50 5 GIBALN CC[N@@H+]1Cc2c(nc3ccccc3c2C(=O)[O-])/C(=C\c2ccc([N+](=O)[O-])cc2)C1 ZINC000033502639 570409425 /nfs/dbraw/zinc/40/94/25/570409425.db2.gz YAFQJSXSGDHXPU-PTNGSMBKSA-N 0 2 389.411 4.217 50 5 GIBALN O=C(Nc1ccc([N+](=O)[O-])cc1)c1cc(Br)c2ccccc2c1O ZINC000004014153 817496439 /nfs/dbraw/zinc/49/64/39/817496439.db2.gz KXAYGDWLXJKGRX-UHFFFAOYSA-N 0 2 387.189 4.468 50 5 GIBALN O=C(Nc1nc(-c2ccc3c(c2)CCC3)cs1)c1ccc([N+](=O)[O-])c(O)c1 ZINC000035264420 570278438 /nfs/dbraw/zinc/27/84/38/570278438.db2.gz TXJHYJMKXWCGNJ-UHFFFAOYSA-N 0 2 381.413 4.165 50 5 GIBALN Cc1ccc(Sc2ccc(C=Cc3[nH]c(=O)[nH]c(=O)c3[N+](=O)[O-])cc2)cc1 ZINC000004824664 570283316 /nfs/dbraw/zinc/28/33/16/570283316.db2.gz FJCAWYKPGLGQNJ-IZZDOVSWSA-N 0 2 381.413 4.014 50 5 GIBALN O=c1[nH]c(=O)c([N+](=O)[O-])c(C=Cc2ccc(-c3cc(Cl)ccc3Cl)o2)[nH]1 ZINC000032690751 570742163 /nfs/dbraw/zinc/74/21/63/570742163.db2.gz FKVNNHZLWHYALF-DJWKRKHSSA-N 0 2 394.170 4.121 50 5 GIBALN CC[C@@H](C)c1ccc(S(=O)(=O)Nc2cc(Cl)c([N+](=O)[O-])cc2O)cc1 ZINC000004582916 570910743 /nfs/dbraw/zinc/91/07/43/570910743.db2.gz CROKTKRIGBNNHG-SNVBAGLBSA-N 0 2 384.841 4.268 50 5 GIBALN O=c1[nH]c(=O)c([N+](=O)[O-])c(C=Cc2ccc(-c3ccc(Cl)c(Cl)c3)o2)[nH]1 ZINC000004770773 570975413 /nfs/dbraw/zinc/97/54/13/570975413.db2.gz FAPQAPJTAFEEKQ-GORDUTHDSA-N 0 2 394.170 4.121 50 5 GIBALN O=C(O)c1cn(C2CC2)c2cc(Cl)c(-c3ccc([N+](=O)[O-])cc3)cc2c1=O ZINC000072434000 222260990 /nfs/dbraw/zinc/26/09/90/222260990.db2.gz OBEQNORZDOVLGX-UHFFFAOYSA-N 0 2 384.775 4.263 50 5 GIBALN