smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name [NH3+]CC#Cc1cc(Cl)c(S(=O)(=O)[N-][C@@H]2CCOC2)c(Cl)c1 ZINC000161850551 201389998 /nfs/dbraw/zinc/38/99/98/201389998.db2.gz GLOZDGYGFNTHPG-SNVBAGLBSA-N 0 3 349.239 1.371 10 30 EDEEHN C[C@H](C#N)Oc1ccccc1NC(=O)C(=O)N1CC[C@@H](N(C)C)C1 ZINC000181776862 442715677 /nfs/dbraw/zinc/71/56/77/442715677.db2.gz ABJDNSWVCLKGEI-CHWSQXEVSA-N 0 3 330.388 1.078 10 30 EDEEHN C=CCN(CCO)S(=O)(=O)c1cc(C)c(CNC2CC2)s1 ZINC000135948886 201131671 /nfs/dbraw/zinc/13/16/71/201131671.db2.gz XNPFEKRONXNNNB-UHFFFAOYSA-N 0 3 330.475 1.478 10 30 EDEEHN COCCN1CCN(CCC(=O)Nc2ccc(C#N)cc2)C[C@@H]1C ZINC000105833309 204170203 /nfs/dbraw/zinc/17/02/03/204170203.db2.gz FUAMHVMLKOCHDM-HNNXBMFYSA-N 0 3 330.432 1.539 10 30 EDEEHN C[C@@H]1CN(S(=O)(=O)c2cc(C#N)ccc2Cl)C[C@@H]1N(C)C ZINC000124057287 222371940 /nfs/dbraw/zinc/37/19/40/222371940.db2.gz HAILNKYVTVCEOM-MFKMUULPSA-N 0 3 327.837 1.782 10 30 EDEEHN CCc1nc2n(n1)C[C@H](N[C@H](C)C(=O)Nc1ccccc1C#N)CC2 ZINC000105872580 441302172 /nfs/dbraw/zinc/30/21/72/441302172.db2.gz RJIKBIBRGMZFMP-TZMCWYRMSA-N 0 3 338.415 1.644 10 30 EDEEHN C=CCN1CC[C@@]23c4c5c(O)ccc4C[C@@H]1[C@]2(O)CC/C(=N/N)[C@@H]3O5 ZINC000027742000 441413872 /nfs/dbraw/zinc/41/38/72/441413872.db2.gz XQQRNWNMEFUSMN-YSMUJFHHSA-N 0 3 341.411 1.047 10 30 EDEEHN C=CCN1CCC(NC(=O)N2CCN(CCOC)[C@H](CC)C2)CC1 ZINC000172336221 442446357 /nfs/dbraw/zinc/44/63/57/442446357.db2.gz WISQIZIVHJNZIQ-QGZVFWFLSA-N 0 3 338.496 1.389 10 30 EDEEHN Cc1noc(CN2CCCC[C@H](NCc3cc(C#N)n(C)c3)C2=O)n1 ZINC000888076288 590930432 /nfs/dbraw/zinc/93/04/32/590930432.db2.gz UICINGMAHPWSQE-HNNXBMFYSA-N 0 3 342.403 1.259 10 30 EDEEHN COc1ccc(C#CCN)cc1S(=O)(=O)NC[C@@H](C)SC ZINC000163255206 201417361 /nfs/dbraw/zinc/41/73/61/201417361.db2.gz YNVNFHCEECTYDP-LLVKDONJSA-N 0 3 328.459 1.035 10 30 EDEEHN C[C@@H](CN1C(=O)c2ccc(N(C)C)cc2C1C#N)CN1CCOCC1 ZINC000071679207 203101871 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CCN(CCC#N)C(=O)CN1CC[C@H](CNc2cccc(C)n2)C1 ZINC000195516316 443027335 /nfs/dbraw/zinc/02/73/35/443027335.db2.gz MMKOVPQQDYCKIU-MRXNPFEDSA-N 0 3 329.448 1.886 10 30 EDEEHN C[C@@H](N[C@H]1CCc2ncnn2C1)C(=O)Nc1ccc(C#N)c(Cl)c1 ZINC000105871486 204174510 /nfs/dbraw/zinc/17/45/10/204174510.db2.gz AQSNMZASXCJMPA-MFKMUULPSA-N 0 3 344.806 1.735 10 30 EDEEHN N#Cc1ccc(OC[C@H](O)CN2CCC[C@H](n3cncn3)C2)cc1 ZINC000171702056 442372463 /nfs/dbraw/zinc/37/24/63/442372463.db2.gz QFZHQZPJCZOLNL-JKSUJKDBSA-N 0 3 327.388 1.227 10 30 EDEEHN C[C@@H](C#N)CNC(=O)N1CCN(c2ccc(CN(C)C)cn2)CC1 ZINC000182779170 442823428 /nfs/dbraw/zinc/82/34/28/442823428.db2.gz GSOJENRQFCKHJP-AWEZNQCLSA-N 0 3 330.436 1.134 10 30 EDEEHN Cc1cc(NC(=O)[C@@H]2CN(C)C[C@H]2C(F)(F)F)nn1CCC#N ZINC000299741496 444130499 /nfs/dbraw/zinc/13/04/99/444130499.db2.gz FHXQUWJQWJGUCY-GHMZBOCLSA-N 0 3 329.326 1.784 10 30 EDEEHN C=C(Br)C[N-]S(=O)(=O)c1ccc(CC[NH3+])s1 ZINC000168341482 526429353 /nfs/dbraw/zinc/42/93/53/526429353.db2.gz 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ZINC000173338922 441717402 /nfs/dbraw/zinc/71/74/02/441717402.db2.gz RZHBOEHONOQBMZ-CQSZACIVSA-N 0 3 348.472 1.503 10 30 EDEEHN CN(C)C[C@@H]1CN(Cc2nnc(-c3ccc(C#N)cc3)o2)CCO1 ZINC000173700775 441827508 /nfs/dbraw/zinc/82/75/08/441827508.db2.gz DTBCUALFRXZQNG-OAHLLOKOSA-N 0 3 327.388 1.371 10 30 EDEEHN C=CCOc1cccc(NC(=O)C(=O)N2C[C@H]3CCCN3C[C@H]2C)c1 ZINC000190080226 443054466 /nfs/dbraw/zinc/05/44/66/443054466.db2.gz RWXXCOUTQHRFHD-GDBMZVCRSA-N 0 3 343.427 1.885 10 30 EDEEHN C[C@H]1CCCN(S(=O)(=O)NCc2ccc(C#CCN)s2)C1 ZINC000071323284 202343954 /nfs/dbraw/zinc/34/39/54/202343954.db2.gz HLSLUEMRISOMSK-LBPRGKRZSA-N 0 3 327.475 1.125 10 30 EDEEHN C[C@H]1CN2CCC[C@H]2CN1C(=O)C(=O)Nc1ccc(Cl)c(C#N)c1 ZINC000249148177 139187722 /nfs/dbraw/zinc/18/77/22/139187722.db2.gz GUMBQTNOPMNTGJ-FZMZJTMJSA-N 0 3 346.818 1.845 10 30 EDEEHN CC[C@@H]1CN2CCC[C@H]2CN1C(=O)C(=O)Nc1ccc(F)c(C#N)c1 ZINC000249155612 139187958 /nfs/dbraw/zinc/18/79/58/139187958.db2.gz IGEAIGDJNRTTBP-CABCVRRESA-N 0 3 344.390 1.721 10 30 EDEEHN C=C(C)COc1cccc(NC(=O)C(=O)N2CC[C@@H](N(C)C)C2)c1 ZINC000170843322 442274032 /nfs/dbraw/zinc/27/40/32/442274032.db2.gz NDBJBOUHCXLDGE-OAHLLOKOSA-N 0 3 331.416 1.743 10 30 EDEEHN CCN1CCC[C@@H]1CN(C)C(=O)COc1ccc(C#N)cc1OC ZINC000177037653 442289427 /nfs/dbraw/zinc/28/94/27/442289427.db2.gz DVVOTMIDBWOVBX-OAHLLOKOSA-N 0 3 331.416 1.888 10 30 EDEEHN CC[C@H](O)CN1CCN(Cc2ccc(N(C)CCC#N)cc2)CC1 ZINC000123573738 529701507 /nfs/dbraw/zinc/70/15/07/529701507.db2.gz CEOWQPIHCIOOBC-IBGZPJMESA-N 0 3 330.476 1.925 10 30 EDEEHN C[C@@H]1CSCCN1S(=O)(=O)c1ccc(F)cc1C#CCN ZINC000070224262 202322223 /nfs/dbraw/zinc/32/22/23/202322223.db2.gz YARCXEINMFQHHY-LLVKDONJSA-N 0 3 328.434 1.262 10 30 EDEEHN COC[C@H](C)N(C)S(=O)(=O)c1ccc(C#CCN)cc1Cl ZINC000049040786 204365071 /nfs/dbraw/zinc/36/50/71/204365071.db2.gz QPVPKDHXUBTMSL-NSHDSACASA-N 0 3 330.837 1.306 10 30 EDEEHN COC(C)(C)CNS(=O)(=O)c1ccc(C#CCN)cc1Cl ZINC000161122407 205330379 /nfs/dbraw/zinc/33/03/79/205330379.db2.gz VNVKBBLLBGVMPW-UHFFFAOYSA-N 0 3 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CCOc1ccc(C#N)cc1NC(=O)C(=O)N1CC[C@@H](N(C)C)C1 ZINC000170843212 442273676 /nfs/dbraw/zinc/27/36/76/442273676.db2.gz AXPPQUVKYOCZFF-CYBMUJFWSA-N 0 3 330.388 1.058 10 30 EDEEHN C[C@@H]1CN2CCC[C@H]2CN1C(=O)C(=O)Nc1ccc(C#N)cc1F ZINC000249126478 442954346 /nfs/dbraw/zinc/95/43/46/442954346.db2.gz CJQIBYFHEXYKTI-YPMHNXCESA-N 0 3 330.363 1.331 10 30 EDEEHN CC[C@@H](O)CN1CCN(Cc2ccc(N(C)CCC#N)cc2)CC1 ZINC000123574001 529229002 /nfs/dbraw/zinc/22/90/02/529229002.db2.gz CEOWQPIHCIOOBC-LJQANCHMSA-N 0 3 330.476 1.925 10 30 EDEEHN COc1ccc(CN2C[C@@H](N(C)C)[C@@H](n3ccnn3)C2)cc1C#N ZINC000888094493 591024744 /nfs/dbraw/zinc/02/47/44/591024744.db2.gz VMXHOODRNBCEDR-CVEARBPZSA-N 0 3 326.404 1.145 10 30 EDEEHN C=CCC[C@H](CN(C)CCN(C)C)Oc1ccc(C(=O)N(C)C)cn1 ZINC000072437995 216232642 /nfs/dbraw/zinc/23/26/42/216232642.db2.gz FTEWAWLICQLEPQ-QGZVFWFLSA-N 0 3 348.491 1.990 10 30 EDEEHN C=CCC[C@H](CN(C)C)Oc1cncc(C(=O)N2CCN(C)CC2)n1 ZINC000072478139 441232480 /nfs/dbraw/zinc/23/24/80/441232480.db2.gz 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