smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC[C@H](CC#N)NC(=O)c1sc2nnc(S)n2c1C ZINC000585089540 930917569 /nfs/dbraw/zinc/91/75/69/930917569.db2.gz VQRBAGTXFFONKW-SSDOTTSWSA-N 0 1 295.393 1.810 50 30 CDEAMN Cc1csc(C2=C(N)N(N=Cc3ccncc3)CC2=O)n1 ZINC000013727693 356354569 /nfs/dbraw/zinc/35/45/69/356354569.db2.gz JGLMIRRUMVTMLW-UBKPWBPPSA-N 0 1 299.359 1.393 50 30 CDEAMN C=C[C@@H](C)[C@H](NC(=O)c1ccn2cncc2c1)C(=O)OC ZINC000095459601 358902761 /nfs/dbraw/zinc/90/27/61/358902761.db2.gz DFEPIHCNORDRDP-MFKMUULPSA-N 0 1 287.319 1.428 50 30 CDEAMN COc1nc(Oc2ccc(/C=N/O)cc2)nc(N(C)C)n1 ZINC000013139264 374655267 /nfs/dbraw/zinc/65/52/67/374655267.db2.gz WSTUGMCFAHMEQX-RIYZIHGNSA-N 0 1 289.295 1.547 50 30 CDEAMN COc1cc([N+](=O)[O-])cc(C=NNC(N)=S)c1O ZINC000001789237 533132717 /nfs/dbraw/zinc/13/27/17/533132717.db2.gz QZRBVIYABAAKHQ-NYYWCZLTSA-N 0 1 270.270 1.097 50 30 CDEAMN N#Cc1ncn(Cc2n[nH]c(-c3cccs3)n2)n1 ZINC000093903656 184741131 /nfs/dbraw/zinc/74/11/31/184741131.db2.gz IETJDEGIVZNTGB-UHFFFAOYSA-N 0 1 257.282 1.045 50 30 CDEAMN CSc1n[nH]c(NC(=O)c2cccnc2)c1C#N ZINC000005237338 170078449 /nfs/dbraw/zinc/07/84/49/170078449.db2.gz SZTRGIJCBQQEBH-UHFFFAOYSA-N 0 1 259.294 1.651 50 30 CDEAMN CCOC(=O)CSc1[nH]c(=O)cc(C)c1C#N ZINC000008680733 170345065 /nfs/dbraw/zinc/34/50/65/170345065.db2.gz FAEKWVWUOBWWOA-UHFFFAOYSA-N 0 1 252.295 1.623 50 30 CDEAMN N#Cc1cnc(N2CCN[C@H](c3cn[nH]c3)C2)c(Cl)c1 ZINC000952876865 910434796 /nfs/dbraw/zinc/43/47/96/910434796.db2.gz GUUIQNWGRLZLKD-LBPRGKRZSA-N 0 1 288.742 1.481 50 30 CDEAMN C=C(C)C[C@H](C)C(=O)N[C@@H](CCSC)c1nn[nH]n1 ZINC000585128129 931012059 /nfs/dbraw/zinc/01/20/59/931012059.db2.gz SWIISAMBDTUYLG-UWVGGRQHSA-N 0 1 283.401 1.712 50 30 CDEAMN C[C@@H]1CN(CCO[C@H]2CCCCO2)C[C@H](C)N1CC#N ZINC000585116107 362044123 /nfs/dbraw/zinc/04/41/23/362044123.db2.gz HLKQHQMGANGQMW-ZNMIVQPWSA-N 0 1 281.400 1.448 50 30 CDEAMN N#Cc1cc(N2CCC(c3nc[nH]n3)CC2)ccc1[N+](=O)[O-] ZINC000097145058 357994124 /nfs/dbraw/zinc/99/41/24/357994124.db2.gz USLXHFBQXUBOFR-UHFFFAOYSA-N 0 1 298.306 1.969 50 30 CDEAMN N#Cc1ccc(OC2CN(C(=O)c3ccn[nH]3)C2)cc1 ZINC000130323595 359505123 /nfs/dbraw/zinc/50/51/23/359505123.db2.gz ZTFJUGJGDODTQI-UHFFFAOYSA-N 0 1 268.276 1.185 50 30 CDEAMN C=CCOc1cccc(C=C2C(=O)NC(=O)NC2=O)c1 ZINC000004093722 360774646 /nfs/dbraw/zinc/77/46/46/360774646.db2.gz WWGGFPDSUCBXQJ-UHFFFAOYSA-N 0 1 272.260 1.001 50 30 CDEAMN N#Cc1ccc(OC[C@H](O)CN[C@@H]2CCC[C@@H]2C#N)cc1 ZINC000253428029 373734824 /nfs/dbraw/zinc/73/48/24/373734824.db2.gz HPCIOFDFCXCDLQ-IIAWOOMASA-N 0 1 285.347 1.580 50 30 CDEAMN O=C1C(=N[O-])c2ccccc2N1C[NH+]1CCCCC1 ZINC000254646580 375305902 /nfs/dbraw/zinc/30/59/02/375305902.db2.gz VBIIEOMNUPLAFC-UHFFFAOYSA-N 0 1 259.309 1.655 50 30 CDEAMN C=CCNC(=O)[C@H](C)Sc1nc(-c2ccccn2)n[nH]1 ZINC000096409186 393182120 /nfs/dbraw/zinc/18/21/20/393182120.db2.gz MDCAXLCRYRWTJI-VIFPVBQESA-N 0 1 289.364 1.650 50 30 CDEAMN C[C@@H]1CN(C)CCN1c1ccc(Cl)c(C#N)n1 ZINC000096453676 274333748 /nfs/dbraw/zinc/33/37/48/274333748.db2.gz WFXUVOFLDFVDPM-SECBINFHSA-N 0 1 250.733 1.747 50 30 CDEAMN CS(=O)(=O)O[C@@H]1CCN(Cc2ccccc2)C1 ZINC000083291406 327147919 /nfs/dbraw/zinc/14/79/19/327147919.db2.gz NZIDTDIDEPGKHB-GFCCVEGCSA-N 0 1 255.339 1.237 50 30 CDEAMN CC[C@H](CC#N)NC(=O)c1ncc(Br)cc1O ZINC000952883619 910455815 /nfs/dbraw/zinc/45/58/15/910455815.db2.gz XYAWXZAEWUVZSD-MRVPVSSYSA-N 0 1 298.140 1.972 50 30 CDEAMN CN(CCCOc1ccccc1)CC(=O)NCCC#N ZINC000032913826 260145994 /nfs/dbraw/zinc/14/59/94/260145994.db2.gz FOPPPORKIRKHCP-UHFFFAOYSA-N 0 1 275.352 1.417 50 30 CDEAMN N#Cc1ccc(OC[C@@H](O)CN2CCSCC2)cc1 ZINC000034490490 363400804 /nfs/dbraw/zinc/40/08/04/363400804.db2.gz FMKNICJNXMDVII-ZDUSSCGKSA-N 0 1 278.377 1.347 50 30 CDEAMN N#Cc1c(=O)[nH]c(N2CCOCC2)nc1-c1ccccc1 ZINC000008606910 283072534 /nfs/dbraw/zinc/07/25/34/283072534.db2.gz LDHMMBYVDLVAHY-UHFFFAOYSA-N 0 1 282.303 1.145 50 30 CDEAMN CC(C)[C@](C)(C#N)NC(=O)[C@@H](C)N1CCCCC1 ZINC000023219998 356633984 /nfs/dbraw/zinc/63/39/84/356633984.db2.gz OIJISVGYKDZREA-OCCSQVGLSA-N 0 1 251.374 1.915 50 30 CDEAMN CCN1CCN([C@@H](C)C(=O)Nc2cccc(C#N)c2)CC1 ZINC000019846927 358870103 /nfs/dbraw/zinc/87/01/03/358870103.db2.gz ZUUZKDSIMUGZDO-ZDUSSCGKSA-N 0 1 286.379 1.523 50 30 CDEAMN C=CCOc1ccc(CN[C@@H]2CCCNC2=O)cc1OC ZINC000089429211 359909153 /nfs/dbraw/zinc/90/91/53/359909153.db2.gz JRCAXRIOLIMLJA-CYBMUJFWSA-N 0 1 290.363 1.628 50 30 CDEAMN CN(CCN1CCCC1)S(=O)(=O)c1ccccc1C#N ZINC000063053352 374181949 /nfs/dbraw/zinc/18/19/49/374181949.db2.gz FYUFQBLXDLCESM-UHFFFAOYSA-N 0 1 293.392 1.275 50 30 CDEAMN CN1CCC(C#N)(NC(=O)/C=C\c2ccccc2)CC1 ZINC000096404590 393178546 /nfs/dbraw/zinc/17/85/46/393178546.db2.gz ZNIUWDSXXGXGCX-FPLPWBNLSA-N 0 1 269.348 1.804 50 30 CDEAMN COc1ccc(OC)c(/C=N/N=C2\NC(=O)C(C)S2)c1 ZINC000005061307 170062668 /nfs/dbraw/zinc/06/26/68/170062668.db2.gz FJSSRCLFFQLKAN-QZNXTOQNSA-N 0 1 293.348 1.645 50 30 CDEAMN CCc1nc(SCC(=O)N(CC)CC)[nH]c(=O)c1C#N ZINC000005238909 170078363 /nfs/dbraw/zinc/07/83/63/170078363.db2.gz RNKVWFMUQNGNRX-UHFFFAOYSA-N 0 1 294.380 1.164 50 30 CDEAMN CN(C)CC(=O)N[C@H](C#N)c1ccc(Cl)cc1 ZINC000195574431 331178643 /nfs/dbraw/zinc/17/86/43/331178643.db2.gz YYYWLIXALDIAJD-LLVKDONJSA-N 0 1 251.717 1.582 50 30 CDEAMN CN(CCCCN1CCOCC1)c1ccc(C#N)cn1 ZINC000670448405 483004246 /nfs/dbraw/zinc/00/42/46/483004246.db2.gz DYFHVOYZCBCLNX-UHFFFAOYSA-N 0 1 274.368 1.502 50 30 CDEAMN N#Cc1cc(CNCc2nnc(-c3ccncc3)[nH]2)c[nH]1 ZINC000952873680 910429444 /nfs/dbraw/zinc/42/94/44/910429444.db2.gz MVJMIYGIEUELTP-UHFFFAOYSA-N 0 1 279.307 1.356 50 30 CDEAMN Cc1nc(NC[C@H]2CN(C)CCN2C)c(C#N)c(C)c1C ZINC000826761413 925915852 /nfs/dbraw/zinc/91/58/52/925915852.db2.gz FBNVEQJXJRJXNM-AWEZNQCLSA-N 0 1 287.411 1.536 50 30 CDEAMN CC1=CC(=O)C(=CNc2ccc3c[nH]nc3c2)C(=O)O1 ZINC001547201190 967460100 /nfs/dbraw/zinc/46/01/00/967460100.db2.gz ZPTCNFWYIZKIMF-YRNVUSSQSA-N 0 1 269.260 1.888 50 30 CDEAMN C[C@@H]1CN(CCO[C@H]2CCCCO2)C[C@@H](C)N1CC#N ZINC000585116104 362043138 /nfs/dbraw/zinc/04/31/38/362043138.db2.gz HLKQHQMGANGQMW-KFWWJZLASA-N 0 1 281.400 1.448 50 30 CDEAMN O=[N+]([O-])c1cccc(-c2ccc(CN=Nc3nn[nH]n3)o2)c1 ZINC000004323034 356246814 /nfs/dbraw/zinc/24/68/14/356246814.db2.gz CEYNFNFHSSBBKR-NTUHNPAUSA-N 0 1 299.250 1.814 50 30 CDEAMN COC(=O)C(C#N)[C@@H](c1c(C)[nH][nH]c1=O)c1cccnc1 ZINC000000614484 291211010 /nfs/dbraw/zinc/21/10/10/291211010.db2.gz GNECYJJIQOMFRE-JQWIXIFHSA-N 0 1 286.291 1.263 50 30 CDEAMN C=CCOC[C@@H](O)CN(CCOC)Cc1ccccc1F ZINC000036096253 360911169 /nfs/dbraw/zinc/91/11/69/360911169.db2.gz GLKVDKXTNQZMGF-HNNXBMFYSA-N 0 1 297.370 1.838 50 30 CDEAMN CCc1nc([C@@H]2CN(c3nccc(C)c3C#N)CCO2)n[nH]1 ZINC000241693835 369468776 /nfs/dbraw/zinc/46/87/76/369468776.db2.gz QICKFQJMMQACTH-LBPRGKRZSA-N 0 1 298.350 1.520 50 30 CDEAMN C=CCN(CC=C)C(=O)CN1CCCC[C@@H]1CO ZINC000049751318 376026478 /nfs/dbraw/zinc/02/64/78/376026478.db2.gz NHUSETNHIBAVQU-CYBMUJFWSA-N 0 1 252.358 1.034 50 30 CDEAMN CN1c2ccccc2C(=N[N-]c2cccc[nH+]2)C1=O ZINC000004982560 390158167 /nfs/dbraw/zinc/15/81/67/390158167.db2.gz XRLPLALGFARHCC-LGMDPLHJSA-N 0 1 252.277 1.874 50 30 CDEAMN O=C1CCC(=O)C1=C([O-])C=C[NH2+]CCc1ccccc1 ZINC000100704235 230392209 /nfs/dbraw/zinc/39/22/09/230392209.db2.gz LKIBEPATLKCZCT-PKNBQFBNSA-N 0 1 271.316 1.450 50 30 CDEAMN CC(C)[C@@](C)(C#N)NC(=O)CN1CCCC[C@@H]1C ZINC000105701230 186069214 /nfs/dbraw/zinc/06/92/14/186069214.db2.gz SFGYQCYORKAHGW-GXTWGEPZSA-N 0 1 251.374 1.915 50 30 CDEAMN Cc1nnc(NN=Cc2ccc(Cl)c([N+](=O)[O-])c2)n1N ZINC000004199592 356021830 /nfs/dbraw/zinc/02/18/30/356021830.db2.gz RTCSZKSKERTANQ-WLRTZDKTSA-N 0 1 295.690 1.308 50 30 CDEAMN COCc1cc(=O)[n-]c(NC(=[NH2+])Nc2cccc(C)c2)n1 ZINC000015986522 356429019 /nfs/dbraw/zinc/42/90/19/356429019.db2.gz KUMLEXHMRYWIPV-UHFFFAOYSA-N 0 1 287.323 1.283 50 30 CDEAMN C=CCN1C(=O)NC(=O)/C(=C/c2ccc(C)o2)C1=O ZINC000000084745 361439268 /nfs/dbraw/zinc/43/92/68/361439268.db2.gz UERQJZYKYZWSAT-YFHOEESVSA-N 0 1 260.249 1.236 50 30 CDEAMN C[N@H+](CCCCNC(=O)/C=N/[O-])Cc1ccccc1 ZINC000095115863 374870568 /nfs/dbraw/zinc/87/05/68/374870568.db2.gz LAYJEUVXVDNGQK-LFIBNONCSA-N 0 1 263.341 1.475 50 30 CDEAMN C[N@@H+](CCCCNC(=O)/C=N/[O-])Cc1ccccc1 ZINC000095115863 374870577 /nfs/dbraw/zinc/87/05/77/374870577.db2.gz LAYJEUVXVDNGQK-LFIBNONCSA-N 0 1 263.341 1.475 50 30 CDEAMN N=c1[nH][nH]c(N)c1N=Nc1ccccc1C(F)(F)F ZINC000004477387 390208981 /nfs/dbraw/zinc/20/89/81/390208981.db2.gz VBPVSPIXFUIMTG-UHFFFAOYSA-N 0 1 270.218 1.536 50 30 CDEAMN C=CCOC[C@H](O)C[N@H+](CCCOC)Cc1ccc(C)o1 ZINC000036097870 391896738 /nfs/dbraw/zinc/89/67/38/391896738.db2.gz SORLDRPUDSXLBU-OAHLLOKOSA-N 0 1 297.395 1.990 50 30 CDEAMN COC(CNC(C)C(C(C)=O)=C(C(C)=O)C(C)=O)OC ZINC000100749897 292078887 /nfs/dbraw/zinc/07/88/87/292078887.db2.gz GECHGGDVLHPQJT-WCKMZMOMSA-N 0 1 285.340 1.479 50 30 biogenic CDEAMN C=CCN[C@@H]1CC(=O)N(c2ccc(OC)cc2)C1=O ZINC000005176072 170073795 /nfs/dbraw/zinc/07/37/95/170073795.db2.gz 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/nfs/dbraw/zinc/91/24/02/357912402.db2.gz CESAAADUGSDGET-UKRRQHHQSA-N 0 1 286.379 1.643 50 30 CDEAMN CCCN1CCN(CC(=O)Nc2cccc(C#N)c2)CC1 ZINC000019846920 359093149 /nfs/dbraw/zinc/09/31/49/359093149.db2.gz CLVXXVNNBNDLQG-UHFFFAOYSA-N 0 1 286.379 1.524 50 30 CDEAMN N#C[C@H]1C(=O)Nc2[nH]c(=S)[nH]c(=O)c2[C@@H]1c1ccccc1 ZINC000221274122 359224166 /nfs/dbraw/zinc/22/41/66/359224166.db2.gz RGTNEIOMNKFQJF-RKDXNWHRSA-N 0 1 298.327 1.656 50 30 CDEAMN COc1ccccc1C=CC(=O)c1c([O-])cc(C)oc1=O ZINC000023624431 359277221 /nfs/dbraw/zinc/27/72/21/359277221.db2.gz JASPIELCFDXCEV-MVGZEHJDSA-N 0 1 286.283 1.923 50 30 CDEAMN CCOc1ccc2nc(NC(=N)NC)nc(C)c2c1 ZINC000059501026 360569063 /nfs/dbraw/zinc/56/90/63/360569063.db2.gz DUABAYRKXJKFCG-UHFFFAOYSA-N 0 1 259.313 1.503 50 30 biogenic CDEAMN Cn1cc(N2CC[C@@H](NCc3cccc(C#N)c3)C2=O)cn1 ZINC000111372040 374185682 /nfs/dbraw/zinc/18/56/82/374185682.db2.gz KUSYEWZZRVGJSS-OAHLLOKOSA-N 0 1 295.346 1.187 50 30 CDEAMN CC#CC(=O)N[C@H]1CN(Cc2ccccc2)CC[C@@H]1CO 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