smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCCCc1cc(NS(=O)(=O)c2cnn(CC)c2)[nH]n1 ZINC000159967598 364288082 /nfs/dbraw/zinc/28/80/82/364288082.db2.gz ZPQRSRNAXXKTKB-UHFFFAOYSA-N 0 2 297.384 1.770 20 70 CDIDLN O=C(NS(=O)(=O)c1ccsc1)[C@@H]1CC=CCC1 ZINC000159810704 237161316 /nfs/dbraw/zinc/16/13/16/237161316.db2.gz XFYPNQPSVXAHBG-SECBINFHSA-N 0 2 271.363 1.909 20 70 CDIDLN CCn1cc(S(=O)(=O)Nc2ccc(OC)nc2C)cn1 ZINC000160660315 364392328 /nfs/dbraw/zinc/39/23/28/364392328.db2.gz OOKMIHQOHNNGBE-UHFFFAOYSA-N 0 2 296.352 1.416 20 70 CDIDLN Cc1cc(C(=O)Nc2nc(-c3ccc(C)o3)n[nH]2)on1 ZINC000160341902 358479487 /nfs/dbraw/zinc/47/94/87/358479487.db2.gz WBFLKMIRGSVCOO-UHFFFAOYSA-N 0 2 273.252 1.922 20 70 CDIDLN O=C(NCCO)c1cc(Cl)cc(Br)c1O ZINC000159363696 292756772 /nfs/dbraw/zinc/75/67/72/292756772.db2.gz RWMYVBPAIAVNLQ-UHFFFAOYSA-N 0 2 294.532 1.530 20 70 CDIDLN CCc1c(NS(=O)(=O)c2cn[nH]c2)cnn1CC(C)C ZINC000160377109 539115817 /nfs/dbraw/zinc/11/58/17/539115817.db2.gz PMKUNDUNXLOXJM-UHFFFAOYSA-N 0 2 297.384 1.625 20 70 CDIDLN O=C(CC1CCOCC1)NS(=O)(=O)c1ccsc1 ZINC000160055345 237162836 /nfs/dbraw/zinc/16/28/36/237162836.db2.gz XBWAXVGRTFCAQC-UHFFFAOYSA-N 0 2 289.378 1.370 20 70 CDIDLN Cc1ccc(-c2n[nH]c(NC(=O)c3cnns3)n2)o1 ZINC000160219454 390945498 /nfs/dbraw/zinc/94/54/98/390945498.db2.gz RAGOUNJLKOOBFF-UHFFFAOYSA-N 0 2 276.281 1.477 20 70 CDIDLN CC(C)C1CCC(NC(=O)c2nc(=O)[nH][nH]2)CC1 ZINC000160473822 292787847 /nfs/dbraw/zinc/78/78/47/292787847.db2.gz NLHZNAJHXGEQAL-UHFFFAOYSA-N 0 2 252.318 1.043 20 70 CDIDLN CN(Cc1nc(=O)c2sccc2[nH]1)c1ncc(F)cn1 ZINC000160620712 377097703 /nfs/dbraw/zinc/09/77/03/377097703.db2.gz CWHPJHVUDKTTPM-UHFFFAOYSA-N 0 2 291.311 1.550 20 70 CDIDLN Cc1cc(NS(=O)(=O)C[C@H]2CCCCO2)nn1C ZINC000161504544 237206308 /nfs/dbraw/zinc/20/63/08/237206308.db2.gz LZSLCSUZGQVLLC-SNVBAGLBSA-N 0 2 273.358 1.039 20 70 CDIDLN CCn1cc(S(=O)(=O)Nc2cc(C(C)C)n[nH]2)cn1 ZINC000160639295 364386479 /nfs/dbraw/zinc/38/64/79/364386479.db2.gz HIGYHDSNVWNPPH-UHFFFAOYSA-N 0 2 283.357 1.550 20 70 CDIDLN COc1cc(NS(=O)(=O)c2c[nH]nc2C)ccc1F ZINC000160495299 522758190 /nfs/dbraw/zinc/75/81/90/522758190.db2.gz PCGPTNHMEYYFLV-UHFFFAOYSA-N 0 2 285.300 1.667 20 70 CDIDLN C[C@@H](CC(=O)NCc1n[nH]c(=O)[nH]1)c1ccc(F)cc1F ZINC000160117298 363676013 /nfs/dbraw/zinc/67/60/13/363676013.db2.gz DTGRJHLWUZTMRX-ZETCQYMHSA-N 0 2 296.277 1.186 20 70 CDIDLN O=C(NOCc1cccnc1)[C@H]1CC1(Cl)Cl ZINC000160751945 364405939 /nfs/dbraw/zinc/40/59/39/364405939.db2.gz UESIWPSHDVTYPB-MRVPVSSYSA-N 0 2 261.108 1.823 20 70 CDIDLN CCc1nn(C)c(CC)c1S(=O)(=O)Nc1ccnn1C ZINC000159590178 539114415 /nfs/dbraw/zinc/11/44/15/539114415.db2.gz VPJQIEZVEFUSHZ-UHFFFAOYSA-N 0 2 297.384 1.079 20 70 CDIDLN COc1ccc(S(=O)(=O)Nc2nncs2)c(C)c1 ZINC000160552895 538839628 /nfs/dbraw/zinc/83/96/28/538839628.db2.gz MVSDJLUBUYKEII-UHFFFAOYSA-N 0 2 285.350 1.656 20 70 CDIDLN CC[C@H](CO)NC(=O)C1=NN(c2ccc(F)cc2)CC1=O ZINC000161106855 364449221 /nfs/dbraw/zinc/44/92/21/364449221.db2.gz RXQNWKAHWLKOGZ-SNVBAGLBSA-N 0 2 293.298 1.218 20 70 CDIDLN CN(C(=O)c1ccc2[nH]nnc2c1)c1ccc2c(c1)OCO2 ZINC000160412094 363854965 /nfs/dbraw/zinc/85/49/65/363854965.db2.gz MUSVUXGVCRVKEC-UHFFFAOYSA-N 0 2 296.286 1.963 20 70 CDIDLN O=C(C[C@H]1CCCCO1)NS(=O)(=O)c1ccsc1 ZINC000159752176 237160082 /nfs/dbraw/zinc/16/00/82/237160082.db2.gz BCLAXCGQHIXTKM-SECBINFHSA-N 0 2 289.378 1.512 20 70 CDIDLN COc1ccsc1S(=O)(=O)Nc1cccnc1 ZINC000159589103 292762561 /nfs/dbraw/zinc/76/25/61/292762561.db2.gz URTAOTHFKJKBGE-UHFFFAOYSA-N 0 2 270.335 1.953 20 70 CDIDLN COc1ccsc1S(=O)(=O)Nc1nnc(C)s1 ZINC000159791535 364265484 /nfs/dbraw/zinc/26/54/84/364265484.db2.gz KJCBCNDJMRJTMB-UHFFFAOYSA-N 0 2 291.379 1.717 20 70 CDIDLN Cc1nnc(NS(=O)(=O)Cc2cccc(F)c2)s1 ZINC000161008401 292797986 /nfs/dbraw/zinc/79/79/86/292797986.db2.gz JSEKZHKRMCNGTK-UHFFFAOYSA-N 0 2 287.341 1.928 20 70 CDIDLN CCc1nn(C)c(CC)c1S(=O)(=O)Nc1cn[nH]c1 ZINC000159714982 539114639 /nfs/dbraw/zinc/11/46/39/539114639.db2.gz JNDTXTVFZCOPEG-UHFFFAOYSA-N 0 2 283.357 1.069 20 70 CDIDLN CC1(C)CCCC[C@H]1CC(=O)NCc1n[nH]c(=O)[nH]1 ZINC000160118268 377048353 /nfs/dbraw/zinc/04/83/53/377048353.db2.gz YSWULORXFOSNCU-VIFPVBQESA-N 0 2 266.345 1.321 20 70 CDIDLN CC1(C(=O)NS(=O)(=O)c2ccsc2)CCC1 ZINC000159751461 528856776 /nfs/dbraw/zinc/85/67/76/528856776.db2.gz FUIIUXLEVNEKPR-UHFFFAOYSA-N 0 2 259.352 1.743 20 70 CDIDLN O=C(C[C@@H]1CCCCO1)NS(=O)(=O)c1ccsc1 ZINC000159752043 237158755 /nfs/dbraw/zinc/15/87/55/237158755.db2.gz BCLAXCGQHIXTKM-VIFPVBQESA-N 0 2 289.378 1.512 20 70 CDIDLN CCc1nc(CN(C)CC(C)(C)C[NH+]2CCOCC2)n[nH]1 ZINC000159469671 361707721 /nfs/dbraw/zinc/70/77/21/361707721.db2.gz HTNPLXJIYGVLTJ-UHFFFAOYSA-N 0 2 295.431 1.157 20 70 CDIDLN COC(=O)CNC(=O)c1cc(F)cc(Cl)c1O ZINC000160341974 533534171 /nfs/dbraw/zinc/53/41/71/533534171.db2.gz IXIAPUWAXCILPT-UHFFFAOYSA-N 0 2 261.636 1.088 20 70 CDIDLN COc1ccsc1S(=O)(=O)Nc1nncs1 ZINC000160561318 364006495 /nfs/dbraw/zinc/00/64/95/364006495.db2.gz LIPFDIAXHTVZHI-UHFFFAOYSA-N 0 2 277.352 1.409 20 70 CDIDLN COc1cc(C)c(S(=O)(=O)Nc2nncs2)cc1C ZINC000160576463 292790617 /nfs/dbraw/zinc/79/06/17/292790617.db2.gz DCAALOQXQDAORS-UHFFFAOYSA-N 0 2 299.377 1.964 20 70 CDIDLN C[C@@H]1CN(Cc2nc(=O)c3sccc3[nH]2)CC[C@@H]1O ZINC000159456861 534475219 /nfs/dbraw/zinc/47/52/19/534475219.db2.gz CMIUFRFZBMKZGP-SCZZXKLOSA-N 0 2 279.365 1.187 20 70 CDIDLN CCC[C@H]1CN(Cc2n[nH]c(CC)n2)CC[N@H+]1CCOC ZINC000160192904 362051013 /nfs/dbraw/zinc/05/10/13/362051013.db2.gz YVDRGHSLBKZSHB-ZDUSSCGKSA-N 0 2 295.431 1.300 20 70 CDIDLN COc1cc(NS(=O)(=O)c2c(C)n[nH]c2C)ccc1F ZINC000160494991 356044450 /nfs/dbraw/zinc/04/44/50/356044450.db2.gz XOHFPOZRDJHQHI-UHFFFAOYSA-N 0 2 299.327 1.975 20 70 CDIDLN CCNC(=O)CNC(=O)c1cc(F)cc(Cl)c1O ZINC000159538913 528103909 /nfs/dbraw/zinc/10/39/09/528103909.db2.gz JUPUGGWYQNDCDP-UHFFFAOYSA-N 0 2 274.679 1.051 20 70 CDIDLN C[C@@H]1Cc2cc(S(=O)(=O)Nc3nncs3)ccc2O1 ZINC000160550906 364372893 /nfs/dbraw/zinc/37/28/93/364372893.db2.gz QGDGHIXWJRAMQJ-SSDOTTSWSA-N 0 2 297.361 1.662 20 70 CDIDLN CN(Cc1nc(=O)c2sccc2[nH]1)c1ncccn1 ZINC000160588746 377087297 /nfs/dbraw/zinc/08/72/97/377087297.db2.gz HXFDSUSFMZQMLV-UHFFFAOYSA-N 0 2 273.321 1.411 20 70 CDIDLN O=C(NS(=O)(=O)c1ccsc1)[C@H]1CC=CCC1 ZINC000159810591 237157399 /nfs/dbraw/zinc/15/73/99/237157399.db2.gz XFYPNQPSVXAHBG-VIFPVBQESA-N 0 2 271.363 1.909 20 70 CDIDLN CCC[C@@H](C)c1cc(NS(=O)(=O)CCOC)n[nH]1 ZINC000159888008 364278112 /nfs/dbraw/zinc/27/81/12/364278112.db2.gz UPDAIUFXCCKWGV-SECBINFHSA-N 0 2 275.374 1.701 20 70 CDIDLN CC1(C)CCC(CC(=O)NCc2n[nH]c(=O)[nH]2)CC1 ZINC000160123454 377048939 /nfs/dbraw/zinc/04/89/39/377048939.db2.gz JUEAUWVPUOMCAH-UHFFFAOYSA-N 0 2 266.345 1.321 20 70 CDIDLN Cc1cc(NS(=O)(=O)c2ccc(F)cc2C)nn1C ZINC000161501655 377693657 /nfs/dbraw/zinc/69/36/57/377693657.db2.gz JLMXRPZBQFZHMT-UHFFFAOYSA-N 0 2 283.328 1.977 20 70 CDIDLN Cc1ccc(S(=O)(=O)CC(=O)c2cccn2C)cc1 ZINC000217373356 140163601 /nfs/dbraw/zinc/16/36/01/140163601.db2.gz FOAUSBIGQZKALP-UHFFFAOYSA-N 0 2 277.345 1.990 20 70 CDIDLN Cc1ccc(S(=O)(=O)C=C(O)c2cccn2C)cc1 ZINC000217373356 140163602 /nfs/dbraw/zinc/16/36/02/140163602.db2.gz FOAUSBIGQZKALP-UHFFFAOYSA-N 0 2 277.345 1.990 20 70 CDIDLN CC[N@H+](CCNCc1cn2ccccc2[nH+]1)C1CC1 ZINC000218319677 361213489 /nfs/dbraw/zinc/21/34/89/361213489.db2.gz UJCNXVUKCAZCED-UHFFFAOYSA-N 0 2 258.369 1.908 20 70 CDIDLN O=C(NN1CCOCC1)c1cc(F)cc(Cl)c1O ZINC000161449134 364494766 /nfs/dbraw/zinc/49/47/66/364494766.db2.gz QDLHSIWKSIUZQI-UHFFFAOYSA-N 0 2 274.679 1.162 20 70 CDIDLN CC[N@@H+](CC1CCN(c2cccc[nH+]2)CC1)[C@H](C)C(N)=O ZINC000160067618 364301689 /nfs/dbraw/zinc/30/16/89/364301689.db2.gz GEGRQVKOYRKDHU-CYBMUJFWSA-N 0 2 290.411 1.494 20 70 CDIDLN Cn1nc(C2CCCCC2)cc1NC(=O)c1nc(=O)[nH][nH]1 ZINC000160571222 292789860 /nfs/dbraw/zinc/78/98/60/292789860.db2.gz LHGHGKOCEXQMKT-UHFFFAOYSA-N 0 2 290.327 1.132 20 70 CDIDLN C[C@@H](CNC(=O)[C@@H]1CCn2cc[nH+]c2C1)[N@@H+](C)C1CC1 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ZINC000160551045 364372387 /nfs/dbraw/zinc/37/23/87/364372387.db2.gz QGDGHIXWJRAMQJ-ZETCQYMHSA-N 0 2 297.361 1.662 20 70 CDIDLN CC1(O)CCN(C(=O)c2cc(F)c(F)c(O)c2F)CC1 ZINC000160552145 392506160 /nfs/dbraw/zinc/50/61/60/392506160.db2.gz JJFHYJPEPHDQTA-UHFFFAOYSA-N 0 2 289.253 1.797 20 70 CDIDLN CCC[N@@H+](Cc1cn(C)nc1C)[C@H]1CCS(=O)(=O)C1 ZINC000161074588 377130182 /nfs/dbraw/zinc/13/01/82/377130182.db2.gz LPSMAAKEYAVBRQ-ZDUSSCGKSA-N 0 2 285.413 1.128 20 70 CDIDLN O=C(c1cc(F)cc(Cl)c1O)N1CCC[C@H](O)C1 ZINC000159822951 364270589 /nfs/dbraw/zinc/27/05/89/364270589.db2.gz MZZUFKJQQQVBNJ-QMMMGPOBSA-N 0 2 273.691 1.782 20 70 CDIDLN C[C@@H](CNC(=O)[C@H]1CCn2cc[nH+]c2C1)[N@H+](C)C1CC1 ZINC000161311759 369833108 /nfs/dbraw/zinc/83/31/08/369833108.db2.gz DTILDFHXBICGRB-RYUDHWBXSA-N 0 2 276.384 1.044 20 70 CDIDLN C[C@H]1CN(Cc2nc(=O)c3sccc3[nH]2)CC[C@@H]1O ZINC000159456992 237149630 /nfs/dbraw/zinc/14/96/30/237149630.db2.gz CMIUFRFZBMKZGP-WPRPVWTQSA-N 0 2 279.365 1.187 20 70 CDIDLN 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COc1ccc(S(=O)(=O)Nc2nncs2)cc1F ZINC000160584233 364063635 /nfs/dbraw/zinc/06/36/35/364063635.db2.gz ARVLGSXGVCFKCN-UHFFFAOYSA-N 0 2 289.313 1.487 20 70 CDIDLN O=C(NCCO)c1cc(Br)cc(Cl)c1O ZINC000159453401 358574191 /nfs/dbraw/zinc/57/41/91/358574191.db2.gz GBMPNAREXOSENL-UHFFFAOYSA-N 0 2 294.532 1.530 20 70 CDIDLN CC(C)Cn1cnc(S(=O)(=O)Nc2nncs2)c1 ZINC000160551956 364372444 /nfs/dbraw/zinc/37/24/44/364372444.db2.gz KMUXNTFPAOKVNP-UHFFFAOYSA-N 0 2 287.370 1.191 20 70 CDIDLN CCC[N@@H+](Cc1cn(C)nc1C)[C@@H]1CCS(=O)(=O)C1 ZINC000161074451 377131325 /nfs/dbraw/zinc/13/13/25/377131325.db2.gz LPSMAAKEYAVBRQ-CYBMUJFWSA-N 0 2 285.413 1.128 20 70 CDIDLN CO[C@@H]1CC[N@H+](Cc2nc(C)ccc2O)[C@@H](C[NH3+])C1 ZINC000161032294 360511328 /nfs/dbraw/zinc/51/13/28/360511328.db2.gz MDCURBDNJHXMJU-VXGBXAGGSA-N 0 2 265.357 1.034 20 70 CDIDLN CC[N@@H+](CC(=O)NC1CCCC1)Cc1cnn(C)c1 ZINC000161079961 377131421 /nfs/dbraw/zinc/13/14/21/377131421.db2.gz OCTRLZFNBHNONS-UHFFFAOYSA-N 0 2 264.373 1.301 20 70 CDIDLN CCc1nn(C)c(CC)c1S(=O)(=O)Nc1c[nH]nc1C ZINC000159746303 539114711 /nfs/dbraw/zinc/11/47/11/539114711.db2.gz JHMSCBPQQRMZRQ-UHFFFAOYSA-N 0 2 297.384 1.377 20 70 CDIDLN CCc1nn(C)c(CC)c1S(=O)(=O)Nc1ccncc1 ZINC000159598269 539114421 /nfs/dbraw/zinc/11/44/21/539114421.db2.gz FYKBASGKKJSUCW-UHFFFAOYSA-N 0 2 294.380 1.741 20 70 CDIDLN CC(C)NC(=O)CNC(=O)c1cc(F)cc(Cl)c1O ZINC000159658547 364248020 /nfs/dbraw/zinc/24/80/20/364248020.db2.gz XHZIDPNIMLWWGD-UHFFFAOYSA-N 0 2 288.706 1.439 20 70 CDIDLN Cc1cc(NS(=O)(=O)C[C@@H]2CCCCO2)nn1C ZINC000161504439 237203846 /nfs/dbraw/zinc/20/38/46/237203846.db2.gz LZSLCSUZGQVLLC-JTQLQIEISA-N 0 2 273.358 1.039 20 70 CDIDLN CC[N@@H+](CC1CCN(c2cccc[nH+]2)CC1)[C@@H](C)C(N)=O ZINC000160067509 364302819 /nfs/dbraw/zinc/30/28/19/364302819.db2.gz GEGRQVKOYRKDHU-ZDUSSCGKSA-N 0 2 290.411 1.494 20 70 CDIDLN COCCC1(C(=O)NS(=O)(=O)c2cccnc2)CCC1 ZINC000161126034 367224623 /nfs/dbraw/zinc/22/46/23/367224623.db2.gz YUQWMWHPMZXMHL-UHFFFAOYSA-N 0 2 298.364 1.093 20 70 CDIDLN Cn1cc(S(=O)(=O)Nc2cccc(OCCF)c2)cn1 ZINC000161180594 362871360 /nfs/dbraw/zinc/87/13/60/362871360.db2.gz RDMXTKIGTXVXQQ-UHFFFAOYSA-N 0 2 299.327 1.569 20 70 CDIDLN O=C(NOCc1cccnc1)[C@@H]1CC1(Cl)Cl ZINC000160751868 364406002 /nfs/dbraw/zinc/40/60/02/364406002.db2.gz UESIWPSHDVTYPB-QMMMGPOBSA-N 0 2 261.108 1.823 20 70 CDIDLN Cc1n[nH]cc1S(=O)(=O)Nc1cccc(OCCF)c1 ZINC000161202779 377475520 /nfs/dbraw/zinc/47/55/20/377475520.db2.gz XLDVPPAOJBRNCI-UHFFFAOYSA-N 0 2 299.327 1.867 20 70 CDIDLN O=C(c1cc(F)cc(Cl)c1O)N1CCC[C@@H](O)C1 ZINC000159823092 304493813 /nfs/dbraw/zinc/49/38/13/304493813.db2.gz MZZUFKJQQQVBNJ-MRVPVSSYSA-N 0 2 273.691 1.782 20 70 CDIDLN