smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=S(=O)([N-]c1ccc(O)cc1)c1cnc(Cl)c(Br)c1 ZINC000006919717 695560965 /nfs/dbraw/zinc/56/09/65/695560965.db2.gz BRNPVZXTHZDFGV-UHFFFAOYSA-N -1 0 363.620 3.004 20 10 FGCDRM COc1ccc(-c2csc([N-]S(=O)(=O)c3c(C)noc3C)n2)cc1 ZINC000008036104 695579966 /nfs/dbraw/zinc/57/99/66/695579966.db2.gz HAQGJEIXPVVXRQ-UHFFFAOYSA-N -1 0 365.436 3.224 20 10 FGCDRM CC(C)(C)OC(=O)N[C@H]1CCN(Cc2cc(Cl)cc([N+](=O)[O-])c2[O-])C1 ZINC000092455324 700435846 /nfs/dbraw/zinc/43/58/46/700435846.db2.gz PXJCNXBDULDZEF-LBPRGKRZSA-N -1 0 371.821 3.053 20 10 FGCDRM C[C@@H](N1CCN(Cc2cccc(Br)c2[O-])CC1)C(F)(F)F ZINC000093883225 700455507 /nfs/dbraw/zinc/45/55/07/700455507.db2.gz MYGCKLSHXVLCLD-SNVBAGLBSA-N -1 0 367.209 3.223 20 10 FGCDRM Cc1cc([N-]S(=O)(=O)c2cnn(-c3ccccc3)c2)c(C)c(C)c1O ZINC000187060412 712731613 /nfs/dbraw/zinc/73/16/13/712731613.db2.gz BDZNZDGXRUGVTE-UHFFFAOYSA-N 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CCOC(=O)c1cc(S(=O)(=O)[N-]c2ccc(O)c(C)c2)c(F)cc1C ZINC000795339624 723583348 /nfs/dbraw/zinc/58/33/48/723583348.db2.gz LHOAHWSVIVCLOB-UHFFFAOYSA-N -1 0 367.398 3.126 20 10 FGCDRM CCN(CC)C(=O)N1CCN(Cc2cc(Cl)cc(Cl)c2[O-])CC1 ZINC000768293971 723653135 /nfs/dbraw/zinc/65/31/35/723653135.db2.gz FSSGQKJYXPGKBE-UHFFFAOYSA-N -1 0 360.285 3.278 20 10 FGCDRM Cc1cnc(N2CCN(Cc3cccc(Br)c3[O-])CC2)s1 ZINC000769456546 723686013 /nfs/dbraw/zinc/68/60/13/723686013.db2.gz LAGKUVBJYJSQNG-UHFFFAOYSA-N -1 0 368.300 3.242 20 10 FGCDRM CCO[C@H](C)c1noc(CN(C)Cc2cc(Cl)cc([N+](=O)[O-])c2[O-])n1 ZINC000769501817 723687822 /nfs/dbraw/zinc/68/78/22/723687822.db2.gz DCJSGQQESXDFKE-SECBINFHSA-N -1 0 370.793 3.066 20 10 FGCDRM O=S(=O)([N-]c1nc(-c2ccccn2)cs1)c1ccc2c(c1)CCCO2 ZINC000771597588 723738632 /nfs/dbraw/zinc/73/86/32/723738632.db2.gz YORZTSHURDVELM-UHFFFAOYSA-N -1 0 373.459 3.331 20 10 FGCDRM COc1cc(S(=O)(=O)[N-]c2cc(C)c(O)c(C)c2C)cnc1Cl ZINC000775291214 723976929 /nfs/dbraw/zinc/97/69/29/723976929.db2.gz GDPMRNRDOQPHLY-UHFFFAOYSA-N -1 0 356.831 3.175 20 10 FGCDRM Cc1cc(NS(=O)(=O)c2cc(C(=O)[O-])cc(F)c2C)c(C)c(C)c1O ZINC000775294852 723978266 /nfs/dbraw/zinc/97/82/66/723978266.db2.gz WJKFBGCLWOAIEH-UHFFFAOYSA-N -1 0 367.398 3.264 20 10 FGCDRM Cc1cc(O)ccc1[N-]S(=O)(=O)c1cccc(Br)c1F ZINC000799122634 723989282 /nfs/dbraw/zinc/98/92/82/723989282.db2.gz CSTRSUXZPZSFRP-UHFFFAOYSA-N -1 0 360.204 3.403 20 10 FGCDRM O=C(NCc1cc(Cl)cc(Cl)c1[O-])N[C@@H]1CCC[C@H]2OCC[C@@H]21 ZINC000805204408 725056323 /nfs/dbraw/zinc/05/63/23/725056323.db2.gz SSHSPUOHVMBJML-MRVWCRGKSA-N -1 0 359.253 3.456 20 10 FGCDRM O=C(NCc1cc(Cl)cc(Cl)c1[O-])N[C@H]1Cc2cccc(O)c2C1 ZINC000807179608 725155663 /nfs/dbraw/zinc/15/56/63/725155663.db2.gz WXHLORFNGQBIOW-LBPRGKRZSA-N -1 0 367.232 3.371 20 10 FGCDRM CC(C)C(=O)N1CCC(C(=O)NCc2cc(Cl)cc(Cl)c2[O-])CC1 ZINC000807837600 725171765 /nfs/dbraw/zinc/17/17/65/725171765.db2.gz XGHVGCWVUMIXJB-UHFFFAOYSA-N -1 0 373.280 3.210 20 10 FGCDRM CC(C)(C)C(=O)N1CCC[C@H]1C(=O)NCc1cc(Cl)cc(Cl)c1[O-] ZINC000807840185 725172342 /nfs/dbraw/zinc/17/23/42/725172342.db2.gz SUFOZJUANYKMKI-ZDUSSCGKSA-N -1 0 373.280 3.352 20 10 FGCDRM Cc1cc(C(=O)N(C)Cc2n[n-]c(=O)o2)c(C)n1-c1cccc(Cl)c1 ZINC000808099181 725183582 /nfs/dbraw/zinc/18/35/82/725183582.db2.gz FLCHSLUWXHVQJY-UHFFFAOYSA-N -1 0 360.801 3.108 20 10 FGCDRM O=S(=O)([N-]c1ccc(O)cc1F)c1c(F)cccc1OC(F)(F)F ZINC000808106177 725183842 /nfs/dbraw/zinc/18/38/42/725183842.db2.gz ZRUPPDVHZUSMKP-UHFFFAOYSA-N -1 0 369.267 3.370 20 10 FGCDRM CCOC(=O)c1cccc(S(=O)(=O)Nc2cc(Cl)c([O-])cc2F)c1 ZINC000808113745 725184512 /nfs/dbraw/zinc/18/45/12/725184512.db2.gz IJAQFSIGCGTPPZ-UHFFFAOYSA-N -1 0 373.789 3.162 20 10 FGCDRM O=C([O-])CN1C(=O)/C(=C/c2cscc2C(F)(F)F)SC1=S ZINC000811626606 725375195 /nfs/dbraw/zinc/37/51/95/725375195.db2.gz KHLPKHHVSCZYKW-XFSBKJJWSA-N -1 0 353.368 3.053 20 10 FGCDRM CC(C)OCc1cc([N-]S(=O)(=O)c2ccc(F)cc2F)ccc1O ZINC000811703931 725377180 /nfs/dbraw/zinc/37/71/80/725377180.db2.gz LWDXZBPKYMMBOW-UHFFFAOYSA-N -1 0 357.378 3.396 20 10 FGCDRM O=C(NCc1ccco1)[C@H]1CCCN1Cc1cc(Cl)c(F)cc1[O-] ZINC000816484454 727166881 /nfs/dbraw/zinc/16/68/81/727166881.db2.gz CQFPDCFGJOKNLR-OAHLLOKOSA-N -1 0 352.793 3.059 20 10 FGCDRM O=C(c1ccsc1)N1CCN(Cc2cc(Cl)c(F)cc2[O-])CC1 ZINC000816493559 727167488 /nfs/dbraw/zinc/16/74/88/727167488.db2.gz GGTWSPDYXHFMNS-UHFFFAOYSA-N -1 0 354.834 3.204 20 10 FGCDRM O=C([N-]C[C@@H]1CCC[N@@H+](Cc2cc(Cl)c(F)cc2[O-])C1)C(F)(F)F ZINC000816614659 727180818 /nfs/dbraw/zinc/18/08/18/727180818.db2.gz BTXVETRTDZLPCC-VIFPVBQESA-N -1 0 368.758 3.075 20 10 FGCDRM C[C@H]1CCCN(c2ccc(CNC(=O)NCCCC(=O)[O-])cc2Cl)C1 ZINC000840989488 730201207 /nfs/dbraw/zinc/20/12/07/730201207.db2.gz JJSFJTLDPBKTCM-ZDUSSCGKSA-N -1 0 367.877 3.240 20 10 FGCDRM COc1ccc(N2CCCN(c3ncc(C(=O)[O-])cc3Cl)CC2)cc1 ZINC000843034221 730571678 /nfs/dbraw/zinc/57/16/78/730571678.db2.gz GZHXLUVQOIEDFK-UHFFFAOYSA-N -1 0 361.829 3.159 20 10 FGCDRM CCOCc1cc(CN[C@@H](C)c2nc(C(=O)[O-])cs2)ccc1OC ZINC000846781869 730979867 /nfs/dbraw/zinc/97/98/67/730979867.db2.gz XXFUQTGXTKBLJD-NSHDSACASA-N -1 0 350.440 3.237 20 10 FGCDRM O=C(NCc1cc(Cl)cc(Cl)c1[O-])[C@H]1CC(=O)N[C@@H]2CCCC[C@H]21 ZINC000854475706 731832286 /nfs/dbraw/zinc/83/22/86/731832286.db2.gz WIMYFOXGWNBRNA-SGMGOOAPSA-N -1 0 371.264 3.010 20 10 FGCDRM Cc1sc([N-]S(=O)(=O)c2cnc(C)n2C)nc1-c1ccc(C)cc1 ZINC000863433632 732963115 /nfs/dbraw/zinc/96/31/15/732963115.db2.gz CGLVELUYOBYONO-UHFFFAOYSA-N -1 0 362.480 3.270 20 10 FGCDRM CC(C)(C)CN1C(=O)C(C)(C)N[C@@H]1c1cccc(Br)c1[O-] ZINC000877856346 736735808 /nfs/dbraw/zinc/73/58/08/736735808.db2.gz BJDUUODRMYUYLR-ZDUSSCGKSA-N -1 0 355.276 3.410 20 10 FGCDRM COC(=O)c1sccc1S(=O)(=O)[N-]c1ccc(O)c(C(C)C)c1 ZINC000882798600 737493519 /nfs/dbraw/zinc/49/35/19/737493519.db2.gz VMOYUFRVQOYPAG-UHFFFAOYSA-N -1 0 355.437 3.165 20 10 FGCDRM O=C(NCc1cc(Cl)cc(Cl)c1[O-])NC1CCC2(COC2)CC1 ZINC000890209337 739764706 /nfs/dbraw/zinc/76/47/06/739764706.db2.gz DJAHMJRKPNRSPH-UHFFFAOYSA-N -1 0 359.253 3.457 20 10 FGCDRM C[NH+](C)[C@@H](CNC(=O)NCc1cccc(Cl)c1O)c1cccs1 ZINC000891509654 739909218 /nfs/dbraw/zinc/90/92/18/739909218.db2.gz SVZNGQFZMDNBCZ-ZDUSSCGKSA-N -1 0 353.875 3.209 20 10 FGCDRM CCC[C@H]1C[C@@H](C(=O)N(CC(=O)[O-])Cc2cc(Cl)ccc2O)CCO1 ZINC000911360030 757157733 /nfs/dbraw/zinc/15/77/33/757157733.db2.gz LLYNFJWSSKUZNO-WFASDCNBSA-N -1 0 369.845 3.054 20 10 FGCDRM COc1ccc(C[NH2+]Cc2ccc([N+](=O)[O-])c(OC)c2[O-])cc1Cl ZINC000278551821 497150905 /nfs/dbraw/zinc/15/09/05/497150905.db2.gz ZFAVQSOSDDBDKS-UHFFFAOYSA-N -1 0 352.774 3.261 20 10 FGCDRM [O-]c1cc(F)c(Cl)cc1C[NH2+]Cc1ccncc1OC[C@@H]1CCOC1 ZINC000293951988 498542082 /nfs/dbraw/zinc/54/20/82/498542082.db2.gz PDUKXIIPLHXTCU-GFCCVEGCSA-N -1 0 366.820 3.285 20 10 FGCDRM CCCc1nc(=NC(=O)c2ccc3c(c2)c(C)c(C)n3CCOC)s[n-]1 ZINC000483668264 502456738 /nfs/dbraw/zinc/45/67/38/502456738.db2.gz CVAYMBULSUMGIE-UHFFFAOYSA-N -1 0 372.494 3.383 20 10 FGCDRM CC(C)c1ncc2c(n1)CN(c1ccc(/C=C/C(=O)[O-])cc1[N+](=O)[O-])CC2 ZINC000736525032 599999604 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373.497 3.462 20 10 FGCDRM Cc1cc(C(=O)CN(C)Cc2ccon2)c(C)n1-c1ccc(C(=O)[O-])cc1 ZINC000738321176 600575599 /nfs/dbraw/zinc/57/55/99/600575599.db2.gz WZXXTFWKBFWFBV-UHFFFAOYSA-N -1 0 367.405 3.095 20 10 FGCDRM CCn1c(-c2ccc3c(c2)OCCO3)cnc1SC/C=C(\C)C(=O)[O-] ZINC000737292861 601098320 /nfs/dbraw/zinc/09/83/20/601098320.db2.gz WIOOJXYNZWSTED-WUXMJOGZSA-N -1 0 360.435 3.464 20 10 FGCDRM Cc1cc(C(=O)Nc2cnn(CC(=O)[O-])c2)c(C)n1-c1cc(C)cc(C)c1 ZINC000832874091 601280251 /nfs/dbraw/zinc/28/02/51/601280251.db2.gz DZZIVFMBPGTZBJ-UHFFFAOYSA-N -1 0 366.421 3.244 20 10 FGCDRM Cc1cc(C(=O)CN(C)CC(F)F)c(C)n1-c1ccc(C(=O)[O-])cc1 ZINC000832858272 601595029 /nfs/dbraw/zinc/59/50/29/601595029.db2.gz AFLJLMQQNVRMRY-UHFFFAOYSA-N -1 0 350.365 3.172 20 10 FGCDRM Cc1cc(C(=O)N2CCO[C@H](CC(=O)[O-])C2)c(C)n1-c1cc(C)cc(C)c1 ZINC000237654357 601738499 /nfs/dbraw/zinc/73/84/99/601738499.db2.gz AUFRIACNBXCLCP-GOSISDBHSA-N -1 0 370.449 3.027 20 10 FGCDRM Cc1cc(C(=O)N2CCCC[C@H]2[C@H](C)NC(=O)[O-])c(C)n1-c1ccccn1 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355.394 3.174 20 10 FGCDRM Cc1cc(Br)c([O-])c(C[N@@H+](C)C2CCC(NC(=O)[O-])CC2)c1 ZINC000833897651 605912917 /nfs/dbraw/zinc/91/29/17/605912917.db2.gz MXSVFQHUVODPQS-UHFFFAOYSA-N -1 0 371.275 3.474 20 10 FGCDRM O=C([O-])Nc1ccccc1CC(=O)NCCCSc1nccs1 ZINC000834272852 606061352 /nfs/dbraw/zinc/06/13/52/606061352.db2.gz KBEZOTPSVKPNER-UHFFFAOYSA-N -1 0 351.453 3.074 20 10 FGCDRM O=S(=O)([N-]c1nc(-c2ccccc2)cs1)c1ccc2c(c1)OCCO2 ZINC000007052416 695562120 /nfs/dbraw/zinc/56/21/20/695562120.db2.gz CMQKOZVQEYYASB-UHFFFAOYSA-N -1 0 374.443 3.382 20 10 FGCDRM CC(C)(C)OC(=O)[C@@H]1CCCN1Cc1cccc(Br)c1[O-] ZINC000093102570 700447038 /nfs/dbraw/zinc/44/70/38/700447038.db2.gz XILDLWTZYHVRFS-ZDUSSCGKSA-N -1 0 356.260 3.461 20 10 FGCDRM COc1ccc2c(c1)C(=O)N(C)[C@@H](c1cc(Cl)cc([N+](=O)[O-])c1[O-])N2 ZINC000102418515 700475930 /nfs/dbraw/zinc/47/59/30/700475930.db2.gz YZMIMIUTFGIUAN-HNNXBMFYSA-N -1 0 363.757 3.159 20 10 FGCDRM COCc1cccc(S(=O)(=O)[N-]c2nc(-c3ccco3)cs2)c1 ZINC000171154160 705376254 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Cc1nn(C)c(C)c1S(=O)(=O)[N-]c1nc(-c2ccccc2)c(C)s1 ZINC000748684631 722701388 /nfs/dbraw/zinc/70/13/88/722701388.db2.gz OAWBCCYVNHTBLJ-UHFFFAOYSA-N -1 0 362.480 3.270 20 10 FGCDRM O=C(NCc1ccccc1O)c1cc(Cl)cc(Br)c1[O-] ZINC000752794880 722871919 /nfs/dbraw/zinc/87/19/19/722871919.db2.gz HQNJAUVMCHNHOQ-UHFFFAOYSA-N -1 0 356.603 3.444 20 10 FGCDRM O=S(=O)(c1cc(F)cc(F)c1[O-])N1CCCc2cc(F)cc(F)c21 ZINC000753018761 722882074 /nfs/dbraw/zinc/88/20/74/722882074.db2.gz PBRVNUZUTWZZGO-UHFFFAOYSA-N -1 0 361.316 3.090 20 10 FGCDRM O=S(=O)([N-]c1ccc(N2CCCCC2)cc1)c1cccc2nonc21 ZINC000753923955 722918465 /nfs/dbraw/zinc/91/84/65/722918465.db2.gz PWOLLMNUVHYJMB-UHFFFAOYSA-N -1 0 358.423 3.014 20 10 FGCDRM COC(=O)c1cc(S(=O)(=O)[N-]c2cc(C(C)C)c(O)cc2C)cs1 ZINC000755986380 722959385 /nfs/dbraw/zinc/95/93/85/722959385.db2.gz RUJSJROXIHNKBP-UHFFFAOYSA-N -1 0 369.464 3.473 20 10 FGCDRM COc1cccc(C[C@@H]([NH2+]Cc2cc(Cl)cc(Cl)c2[O-])C(=O)[O-])c1 ZINC000756337085 722963024 /nfs/dbraw/zinc/96/30/24/722963024.db2.gz 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