smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CSc1[nH]c(=O)c(C(=O)N[C@@H]2CCC[C@H](C)[C@@H]2C)cc1C#N ZINC000357681515 295688902 /nfs/dbraw/zinc/68/89/02/295688902.db2.gz NBJIDKDVDODANM-OUJBWJOFSA-N 0 2 319.430 2.935 20 30 DFEDLN CC(C)(C)c1nc(=NC(=O)N2CCC(CCC#N)CC2)s[nH]1 ZINC000579953926 398384721 /nfs/dbraw/zinc/38/47/21/398384721.db2.gz SXPLZAJGKPJXKT-UHFFFAOYSA-N 0 2 321.450 2.805 20 30 DFEDLN CC[C@@H](C#N)S(=O)(=O)Nc1cnn([C@H](C)c2ccccc2)c1 ZINC000592353683 398414749 /nfs/dbraw/zinc/41/47/49/398414749.db2.gz JUENAJZLQMEQIK-DOMZBBRYSA-N 0 2 318.402 2.536 20 30 DFEDLN Cc1noc(C)c1S(=O)(=O)Nc1ccc(C(C)(C)C#N)cc1 ZINC000026547982 398454854 /nfs/dbraw/zinc/45/48/54/398454854.db2.gz IHEJIVMLTSDFIC-UHFFFAOYSA-N 0 2 319.386 2.893 20 30 DFEDLN CCOC(=O)c1csc(C(C#N)C(=O)c2occc2C)n1 ZINC000067894564 398464585 /nfs/dbraw/zinc/46/45/85/398464585.db2.gz LYYUMUCEVBABGH-VIFPVBQESA-N 0 2 304.327 2.711 20 30 DFEDLN CCOC(=O)c1csc([C@@H](C#N)C(=O)c2occc2C)n1 ZINC000067894564 398464588 /nfs/dbraw/zinc/46/45/88/398464588.db2.gz LYYUMUCEVBABGH-VIFPVBQESA-N 0 2 304.327 2.711 20 30 DFEDLN Cc1c(C(=O)C(C#N)c2nc3cc(F)ccc3s2)cnn1C ZINC000592974117 398512902 /nfs/dbraw/zinc/51/29/02/398512902.db2.gz ODIZSLBARTXIQC-JTQLQIEISA-N 0 2 314.345 2.967 20 30 DFEDLN Cc1ccc(-c2n[nH]c(NC(=O)c3cc(O)cc(C#N)c3)n2)cc1 ZINC000589166312 398531606 /nfs/dbraw/zinc/53/16/06/398531606.db2.gz BCMSNEFAZFJYEB-UHFFFAOYSA-N 0 2 319.324 2.610 20 30 DFEDLN N#CCc1cccc(S(=O)(=O)Nc2nc(C3CC3)cs2)c1 ZINC000589586472 398562464 /nfs/dbraw/zinc/56/24/64/398562464.db2.gz RETWYCPYKOLLPO-UHFFFAOYSA-N 0 2 319.411 2.887 20 30 DFEDLN N#CC(C(=O)c1cnn2cccnc12)c1nc2ccccc2s1 ZINC000041499561 398569773 /nfs/dbraw/zinc/56/97/73/398569773.db2.gz BDIXOMKLPOBBFW-JTQLQIEISA-N 0 2 319.349 2.829 20 30 DFEDLN N#C[C@@H](C(=O)c1cnn2cccnc12)c1nc2ccccc2s1 ZINC000041499561 398569774 /nfs/dbraw/zinc/56/97/74/398569774.db2.gz BDIXOMKLPOBBFW-JTQLQIEISA-N 0 2 319.349 2.829 20 30 DFEDLN C[C@H](C(=O)Nc1ccccc1C#N)N1CCO[C@H](C(C)(C)C)C1 ZINC000279894983 215215754 /nfs/dbraw/zinc/21/57/54/215215754.db2.gz UYOCHYZDGGKBPH-CJNGLKHVSA-N 0 2 315.417 2.632 20 30 DFEDLN CC(C)(C)c1nnc(NS(=O)(=O)c2ccc(C#N)cc2)s1 ZINC000083956247 192391916 /nfs/dbraw/zinc/39/19/16/192391916.db2.gz AXZNOVXLKYQEAF-UHFFFAOYSA-N 0 2 322.415 2.508 20 30 DFEDLN N#CC1(CC(=O)N=c2nc(-c3cccc(Cl)c3)[nH]s2)CC1 ZINC000590237804 398606968 /nfs/dbraw/zinc/60/69/68/398606968.db2.gz FXKBHAADQQUYOB-UHFFFAOYSA-N 0 2 318.789 2.913 20 30 DFEDLN CC[C@@H](C#N)C(=O)N[C@@H](C#N)c1cccc(Br)c1 ZINC000593445095 398632199 /nfs/dbraw/zinc/63/21/99/398632199.db2.gz UNMOZUFNAJXBLU-CABZTGNLSA-N 0 2 306.163 2.680 20 30 DFEDLN CC[C@@H](C#N)C(=O)N[C@H](C#N)c1ccccc1Br ZINC000593471122 398639252 /nfs/dbraw/zinc/63/92/52/398639252.db2.gz YROFTRJKCNDIFZ-JOYOIKCWSA-N 0 2 306.163 2.680 20 30 DFEDLN CCC(C)(C)[C@H](C)NC(=O)c1cc(C#N)c(SC)[nH]c1=O ZINC000597952089 398726411 /nfs/dbraw/zinc/72/64/11/398726411.db2.gz 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/nfs/dbraw/zinc/25/35/12/283253512.db2.gz MQZWIECULKBPPO-UHFFFAOYSA-N 0 2 306.318 2.512 20 30 DFEDLN C=CCCC(C)(C)NC(=O)c1cc(C#N)c(SC)[nH]c1=O ZINC000598522960 398828024 /nfs/dbraw/zinc/82/80/24/398828024.db2.gz SWHRQEDNRWNMQZ-UHFFFAOYSA-N 0 2 305.403 2.855 20 30 DFEDLN CSc1[nH]c(=O)c(C(=O)N[C@@H]2CCCC2(C)C)cc1C#N ZINC000078248211 398944323 /nfs/dbraw/zinc/94/43/23/398944323.db2.gz RPSZQVHUWRYIJK-LLVKDONJSA-N 0 2 305.403 2.689 20 30 DFEDLN CCOC(=O)c1csc([C@@H](C#N)C(=O)c2cocc2C)n1 ZINC000599724065 399078004 /nfs/dbraw/zinc/07/80/04/399078004.db2.gz BWPRHCKNBSQFIP-VIFPVBQESA-N 0 2 304.327 2.711 20 30 DFEDLN CCOC(=O)c1csc(C(C#N)C(=O)c2cocc2C)n1 ZINC000599724065 399078012 /nfs/dbraw/zinc/07/80/12/399078012.db2.gz BWPRHCKNBSQFIP-VIFPVBQESA-N 0 2 304.327 2.711 20 30 DFEDLN CSc1[nH]c(=O)c(C(=O)N(C)Cc2ccoc2C)cc1C#N ZINC000065689780 399249112 /nfs/dbraw/zinc/24/91/12/399249112.db2.gz YJMRDVZMNKAXEC-UHFFFAOYSA-N 0 2 317.370 2.554 20 30 DFEDLN N#Cc1nc(NC(=O)c2ccc(-c3ccco3)s2)[nH]c1C#N ZINC000610859055 399413026 /nfs/dbraw/zinc/41/30/26/399413026.db2.gz SXAZYRZGDJSZRF-UHFFFAOYSA-N 0 2 309.310 2.727 20 30 DFEDLN C=C1C[C@H]2CC[C@@H](C1)N2C(=O)C1=NN(c2ccccc2)CC1=O ZINC000620303363 399475501 /nfs/dbraw/zinc/47/55/01/399475501.db2.gz OINLHDGLMBNTAI-GASCZTMLSA-N 0 2 309.369 2.901 20 30 DFEDLN CSc1[nH]c(=O)c(C(=O)N2CC[C@@H](CC(C)C)C2)cc1C#N ZINC000330749044 533077174 /nfs/dbraw/zinc/07/71/74/533077174.db2.gz UGSGMHSOTLZTTP-NSHDSACASA-N 0 2 319.430 2.889 20 30 DFEDLN N#C[C@H](C(=O)c1cn2c(n1)COCC2)c1nc2ccccc2s1 ZINC000626284054 399816248 /nfs/dbraw/zinc/81/62/48/399816248.db2.gz BXSACLMBMFUQAA-SNVBAGLBSA-N 0 2 324.365 2.513 20 30 DFEDLN N#CC(C(=O)c1cn2c(n1)COCC2)c1nc2ccccc2s1 ZINC000626284054 399816252 /nfs/dbraw/zinc/81/62/52/399816252.db2.gz BXSACLMBMFUQAA-SNVBAGLBSA-N 0 2 324.365 2.513 20 30 DFEDLN Cc1nc([C@@H]2CCOC2)sc1C(=O)C(C#N)c1ccccn1 ZINC000633899557 399959138 /nfs/dbraw/zinc/95/91/38/399959138.db2.gz HVSLZAVRKRHQBQ-NEPJUHHUSA-N 0 2 313.382 2.841 20 30 DFEDLN C=CC(C)(C)CCNC(=O)c1cn[nH]c1-c1cnn(CC)c1 ZINC000628313920 400019048 /nfs/dbraw/zinc/01/90/48/400019048.db2.gz GYCXJZAQXHSNCK-UHFFFAOYSA-N 0 2 301.394 2.625 20 30 DFEDLN N#Cc1ccc(NC2CC2)c(NC(=O)c2ccc3[nH]nnc3c2)c1 ZINC000355642374 147393641 /nfs/dbraw/zinc/39/36/41/147393641.db2.gz KGWWZODFJJVYBY-UHFFFAOYSA-N 0 2 318.340 2.656 20 30 DFEDLN COCc1cccc(S(=O)(=O)Nc2ccc(F)cc2C#N)c1 ZINC000183395586 158017658 /nfs/dbraw/zinc/01/76/58/158017658.db2.gz UECFTAODRKVIRH-UHFFFAOYSA-N 0 2 320.345 2.645 20 30 DFEDLN N#Cc1ccc(NS(=O)(=O)c2cccc(F)c2F)cc1F ZINC000357469756 158365045 /nfs/dbraw/zinc/36/50/45/158365045.db2.gz IMJIZEYCLBLIMI-UHFFFAOYSA-N 0 2 312.272 2.776 20 30 DFEDLN CC[C@H](C)c1ncc(NS(=O)(=O)c2ccccc2C#N)cn1 ZINC000358497538 158382360 /nfs/dbraw/zinc/38/23/60/158382360.db2.gz NGOBQJYMYWHKJM-NSHDSACASA-N 0 2 316.386 2.663 20 30 DFEDLN N#Cc1cccc(Cn2cc(C(=O)c3cc(F)ccc3O)cn2)c1 ZINC000674409425 544238756 /nfs/dbraw/zinc/23/87/56/544238756.db2.gz OXIRUVKUAMKXEV-UHFFFAOYSA-N 0 2 321.311 2.879 20 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