smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCCS(=O)(=O)N1CCC[C@@H]1C(=O)NCCc1csc(C(C)(C)C)n1 ZINC000160668721 531814370 /nfs/dbraw/zinc/81/43/70/531814370.db2.gz PZFKMDGYPBVSSC-CQSZACIVSA-N 0 0 387.571 2.304 10 70 GEIERN CC(C)c1nc2n(n1)C[C@@H](NS(=O)(=O)c1cccc(Br)c1)CC2 ZINC000159363183 531779258 /nfs/dbraw/zinc/77/92/58/531779258.db2.gz AEILQHJLAIJITA-LBPRGKRZSA-N 0 0 399.314 2.457 10 70 GEIERN C[C@@H](NC(=O)NC[C@H]1CCCS1(=O)=O)c1cccc(Br)c1 ZINC000159594659 531787838 /nfs/dbraw/zinc/78/78/38/531787838.db2.gz UPQQPWNDZXRUGX-ZWNOBZJWSA-N 0 0 375.288 2.387 10 70 GEIERN Cc1cc(I)ccc1NC(=O)N[C@@H]1CCc2ncnn2C1 ZINC000160955272 531821853 /nfs/dbraw/zinc/82/18/53/531821853.db2.gz ALDNFYKWLSQZQO-LLVKDONJSA-N 0 0 397.220 2.328 10 70 GEIERN O=S(=O)(c1c(Cl)nc2ccccn21)N1CCC(Cn2cccn2)CC1 ZINC000159417914 531782040 /nfs/dbraw/zinc/78/20/40/531782040.db2.gz DBJYBPXZWZVYQN-UHFFFAOYSA-N 0 0 379.873 2.285 10 70 GEIERN CNC(=O)[C@H]1CCCN1C(=O)NC[C@@H](C)Oc1ccccc1Br ZINC000159494570 531783925 /nfs/dbraw/zinc/78/39/25/531783925.db2.gz QUHDANMQXIPXIU-DGCLKSJQSA-N 0 0 384.274 2.136 10 70 GEIERN C[C@H](NC(=O)NC[C@H]1CCCS1(=O)=O)c1cccc(Br)c1 ZINC000159594549 531787267 /nfs/dbraw/zinc/78/72/67/531787267.db2.gz UPQQPWNDZXRUGX-GXFFZTMASA-N 0 0 375.288 2.387 10 70 GEIERN CN(CCc1ccc(Br)cc1)C(=O)N[C@@H]1CCc2ncnn2C1 ZINC000161127312 531826290 /nfs/dbraw/zinc/82/62/90/531826290.db2.gz AIYBLIXERNBRHT-CQSZACIVSA-N 0 0 378.274 2.240 10 70 GEIERN CN(CCc1ccc(Br)cc1)C(=O)N[C@H]1CCc2ncnn2C1 ZINC000161127428 531826824 /nfs/dbraw/zinc/82/68/24/531826824.db2.gz AIYBLIXERNBRHT-AWEZNQCLSA-N 0 0 378.274 2.240 10 70 GEIERN COc1ccc(Br)c(CC(=O)N2C[C@H](N3CCOCC3)[C@@H](C)C2)c1 ZINC000160804308 531816732 /nfs/dbraw/zinc/81/67/32/531816732.db2.gz IQHFHVZNIAFYEO-GUYCJALGSA-N 0 0 397.313 2.179 10 70 GEIERN COc1cc(Br)c(NC(=O)N[C@@H]2CCc3ncnn3C2)cc1OC ZINC000161266367 531829324 /nfs/dbraw/zinc/82/93/24/531829324.db2.gz SXBRBIWEWVHLME-SECBINFHSA-N 0 0 396.245 2.194 10 70 GEIERN CNC(=O)[C@@H]1CCCN1C(=O)NC[C@@H](C)Oc1ccccc1Br ZINC000159494844 531783006 /nfs/dbraw/zinc/78/30/06/531783006.db2.gz QUHDANMQXIPXIU-YPMHNXCESA-N 0 0 384.274 2.136 10 70 GEIERN CNC(=O)[C@H]1CCCN1C(=O)NC[C@H](C)Oc1ccccc1Br ZINC000159494435 531784439 /nfs/dbraw/zinc/78/44/39/531784439.db2.gz QUHDANMQXIPXIU-WCQYABFASA-N 0 0 384.274 2.136 10 70 GEIERN CC(C)[C@H](O)CC(=O)NCCC(=O)N(C)Cc1ccccc1Br ZINC000159687262 531789816 /nfs/dbraw/zinc/78/98/16/531789816.db2.gz UQXIJNDOLSFKLW-OAHLLOKOSA-N 0 0 385.302 2.321 10 70 GEIERN COc1ccc(Br)c(CC(=O)N2C[C@@H](C)[C@@H](N3CCOCC3)C2)c1 ZINC000160804204 531816618 /nfs/dbraw/zinc/81/66/18/531816618.db2.gz IQHFHVZNIAFYEO-DYVFJYSZSA-N 0 0 397.313 2.179 10 70 GEIERN O=C(Nc1ccccc1I)N[C@H]1CCc2ncnn2C1 ZINC000160995640 531821705 /nfs/dbraw/zinc/82/17/05/531821705.db2.gz CNTQPFSESDIRFN-VIFPVBQESA-N 0 0 383.193 2.019 10 70 GEIERN COc1ccc(Br)c(CC(=O)N2C[C@H](C)[C@H](N3CCOCC3)C2)c1 ZINC000160804540 531815956 /nfs/dbraw/zinc/81/59/56/531815956.db2.gz IQHFHVZNIAFYEO-SUMWQHHRSA-N 0 0 397.313 2.179 10 70 GEIERN Cc1cc(I)ccc1NC(=O)N[C@H]1CCc2ncnn2C1 ZINC000160955397 531822655 /nfs/dbraw/zinc/82/26/55/531822655.db2.gz ALDNFYKWLSQZQO-NSHDSACASA-N 0 0 397.220 2.328 10 70 GEIERN Cn1cc(CN2CCCN(C(=O)Nc3ccc(Br)nc3)CC2)cn1 ZINC000161256663 531829624 /nfs/dbraw/zinc/82/96/24/531829624.db2.gz JUIONOPUHKPDIQ-UHFFFAOYSA-N 0 0 393.289 2.317 10 70 GEIERN CCN(CC)S(=O)(=O)NCc1cc(Br)c(OC)c(OC)c1 ZINC000159778712 531793077 /nfs/dbraw/zinc/79/30/77/531793077.db2.gz KCTNHKRYOLIAEG-UHFFFAOYSA-N 0 0 381.292 2.143 10 70 GEIERN CC(=O)c1cc(C(=O)N[C@@H]2CCOC[C@H]2Oc2ccc(CO)cc2)cs1 ZINC000218539794 570336378 /nfs/dbraw/zinc/33/63/78/570336378.db2.gz VDJOPHJVFRLMNA-IAGOWNOFSA-N 0 0 375.446 2.409 10 70 GEIERN CNS(=O)(=O)c1cc(C(=O)N[C@@H](Cc2ccccc2)C(F)(F)F)co1 ZINC000159684338 531790176 /nfs/dbraw/zinc/79/01/76/531790176.db2.gz YNIPUYQPRUHCBG-LBPRGKRZSA-N 0 0 376.356 2.091 10 70 GEIERN CCC[C@@H](NC(=O)Cn1cc(Br)ccc1=O)C(=O)OC(C)(C)C ZINC000161314891 531832687 /nfs/dbraw/zinc/83/26/87/531832687.db2.gz RNLMEMNAJIWPKV-GFCCVEGCSA-N 0 0 387.274 2.237 10 70 GEIERN CC1(C)C[C@H](NC(=O)CNS(=O)(=O)c2cccs2)c2ccccc2O1 ZINC000159922529 531800498 /nfs/dbraw/zinc/80/04/98/531800498.db2.gz OLWSUYCDZFNQOF-ZDUSSCGKSA-N 0 0 380.491 2.445 10 70 GEIERN C[C@H](NC(=O)NC[C@@H]1CCCS1(=O)=O)c1cccc(Br)c1 ZINC000159594260 531788540 /nfs/dbraw/zinc/78/85/40/531788540.db2.gz UPQQPWNDZXRUGX-GWCFXTLKSA-N 0 0 375.288 2.387 10 70 GEIERN O=C(N[C@@H]1CCCC[C@@H]1O)c1ccnc(Cl)c1I ZINC000159803986 531793652 /nfs/dbraw/zinc/79/36/52/531793652.db2.gz LNYMPMUWKSCLCL-BDAKNGLRSA-N 0 0 380.613 2.373 10 70 GEIERN CC1(C)C[C@@H](NC(=O)CNS(=O)(=O)c2cccs2)c2ccccc2O1 ZINC000159922673 531800106 /nfs/dbraw/zinc/80/01/06/531800106.db2.gz OLWSUYCDZFNQOF-CYBMUJFWSA-N 0 0 380.491 2.445 10 70 GEIERN CC(C)c1nc2n(n1)C[C@H](NS(=O)(=O)c1ccc(Br)cc1)CC2 ZINC000159383762 531779792 /nfs/dbraw/zinc/77/97/92/531779792.db2.gz PDMLUAKSAFDYLJ-GFCCVEGCSA-N 0 0 399.314 2.457 10 70 GEIERN CNC(=O)[C@@H]1CCCN1C(=O)NC[C@H](C)Oc1ccccc1Br ZINC000159494712 531784059 /nfs/dbraw/zinc/78/40/59/531784059.db2.gz QUHDANMQXIPXIU-AAEUAGOBSA-N 0 0 384.274 2.136 10 70 GEIERN COc1ccc(Br)c(CC(=O)N2CCO[C@H](c3nnc(C)[nH]3)C2)c1 ZINC000160788384 531817276 /nfs/dbraw/zinc/81/72/76/531817276.db2.gz LLLIXQLEJZLBKK-AWEZNQCLSA-N 0 0 395.257 2.027 10 70 GEIERN CNS(=O)(=O)c1cc(C(=O)N[C@H](Cc2ccccc2)C(F)(F)F)co1 ZINC000159684472 531790399 /nfs/dbraw/zinc/79/03/99/531790399.db2.gz YNIPUYQPRUHCBG-GFCCVEGCSA-N 0 0 376.356 2.091 10 70 GEIERN Cn1cc(CNC(=O)N2CCO[C@@H](c3nccs3)C2)c(C(F)(F)F)n1 ZINC000160880298 531817931 /nfs/dbraw/zinc/81/79/31/531817931.db2.gz SAFFZRCBZSIUCZ-SNVBAGLBSA-N 0 0 375.376 2.179 10 70 GEIERN COc1cc(Br)c(NC(=O)N[C@H]2CCc3ncnn3C2)cc1OC ZINC000161266494 531829846 /nfs/dbraw/zinc/82/98/46/531829846.db2.gz SXBRBIWEWVHLME-VIFPVBQESA-N 0 0 396.245 2.194 10 70 GEIERN CC[N@@H+]1CCC[C@H]1CN(C)C(=O)c1cc(Cn2cc(Br)cn2)on1 ZINC000159997827 531801987 /nfs/dbraw/zinc/80/19/87/531801987.db2.gz YIJOBJZUAIWDTR-ZDUSSCGKSA-N 0 0 396.289 2.238 10 70 GEIERN CC(C)c1nc2n(n1)C[C@@H](NS(=O)(=O)c1ccc(Br)cc1)CC2 ZINC000159383895 531779547 /nfs/dbraw/zinc/77/95/47/531779547.db2.gz PDMLUAKSAFDYLJ-LBPRGKRZSA-N 0 0 399.314 2.457 10 70 GEIERN COc1ccc(Br)c(CC(=O)N2CCO[C@@H](c3nnc(C)[nH]3)C2)c1 ZINC000160788509 531815927 /nfs/dbraw/zinc/81/59/27/531815927.db2.gz LLLIXQLEJZLBKK-CQSZACIVSA-N 0 0 395.257 2.027 10 70 GEIERN Cc1cnn(CCNC(=O)c2ccnc(Cl)c2I)c1 ZINC000161147178 531826881 /nfs/dbraw/zinc/82/68/81/531826881.db2.gz RKMVAEWGCZLEFC-UHFFFAOYSA-N 0 0 390.612 2.275 10 70 GEIERN C[C@@H](NC(=O)NC[C@@H]1CCCS1(=O)=O)c1cccc(Br)c1 ZINC000159594399 531788407 /nfs/dbraw/zinc/78/84/07/531788407.db2.gz UPQQPWNDZXRUGX-MFKMUULPSA-N 0 0 375.288 2.387 10 70 GEIERN CC(C)[C@@H](O)CC(=O)NCCC(=O)N(C)Cc1ccccc1Br ZINC000159687412 531789398 /nfs/dbraw/zinc/78/93/98/531789398.db2.gz UQXIJNDOLSFKLW-HNNXBMFYSA-N 0 0 385.302 2.321 10 70 GEIERN O=C(Nc1cccc(I)c1)N[C@@H]1CCc2ncnn2C1 ZINC000161189058 531826495 /nfs/dbraw/zinc/82/64/95/531826495.db2.gz ORYXWHSHVLKMCO-LLVKDONJSA-N 0 0 383.193 2.019 10 70 GEIERN CCC[C@H](NC(=O)Cn1cc(Br)ccc1=O)C(=O)OC(C)(C)C ZINC000161314760 531832434 /nfs/dbraw/zinc/83/24/34/531832434.db2.gz RNLMEMNAJIWPKV-LBPRGKRZSA-N 0 0 387.274 2.237 10 70 GEIERN CCCS(=O)(=O)N1CCC[C@H]1C(=O)NCCc1csc(C(C)(C)C)n1 ZINC000160668860 531815142 /nfs/dbraw/zinc/81/51/42/531815142.db2.gz PZFKMDGYPBVSSC-AWEZNQCLSA-N 0 0 387.571 2.304 10 70 GEIERN Cc1noc([C@@H]2COCCN2Cc2cc3c(c(Br)c2)OCO3)n1 ZINC000161099788 531824623 /nfs/dbraw/zinc/82/46/23/531824623.db2.gz UOFZULLYFAWYME-LBPRGKRZSA-N 0 0 382.214 2.443 10 70 GEIERN CC(C)c1nc2n(n1)C[C@H](NS(=O)(=O)c1cccc(Br)c1)CC2 ZINC000159363030 531779397 /nfs/dbraw/zinc/77/93/97/531779397.db2.gz AEILQHJLAIJITA-GFCCVEGCSA-N 0 0 399.314 2.457 10 70 GEIERN C[C@@H]1CN(Cc2nc3cc(Br)ccc3[nH]2)C[C@@H]1N1CCOCC1 ZINC000160074277 531803947 /nfs/dbraw/zinc/80/39/47/531803947.db2.gz AZUHVCMWIZVHNA-WBMJQRKESA-N 0 0 379.302 2.478 10 70 GEIERN CC[N@@H+]1CCC[C@@H]1CN(C)C(=O)c1cc(Cn2cc(Br)cn2)on1 ZINC000159997712 531802630 /nfs/dbraw/zinc/80/26/30/531802630.db2.gz YIJOBJZUAIWDTR-CYBMUJFWSA-N 0 0 396.289 2.238 10 70 GEIERN COc1ccc(Br)c(CC(=O)N2C[C@@H](C)[C@H](N3CCOCC3)C2)c1 ZINC000160804444 531816750 /nfs/dbraw/zinc/81/67/50/531816750.db2.gz IQHFHVZNIAFYEO-CXAGYDPISA-N 0 0 397.313 2.179 10 70 GEIERN O=C(Nc1cccc(I)c1)N[C@H]1CCc2ncnn2C1 ZINC000161189169 531827022 /nfs/dbraw/zinc/82/70/22/531827022.db2.gz ORYXWHSHVLKMCO-NSHDSACASA-N 0 0 383.193 2.019 10 70 GEIERN Cc1noc([C@H]2COCCN2Cc2cc3c(c(Br)c2)OCO3)n1 ZINC000161099912 531824235 /nfs/dbraw/zinc/82/42/35/531824235.db2.gz UOFZULLYFAWYME-GFCCVEGCSA-N 0 0 382.214 2.443 10 70 GEIERN O=C(Nc1ccccc1I)N[C@@H]1CCc2ncnn2C1 ZINC000160995517 531821641 /nfs/dbraw/zinc/82/16/41/531821641.db2.gz CNTQPFSESDIRFN-SECBINFHSA-N 0 0 383.193 2.019 10 70 GEIERN C[C@H]1CN(Cc2nc3cc(Br)ccc3[nH]2)C[C@@H]1N1CCOCC1 ZINC000160074419 531804614 /nfs/dbraw/zinc/80/46/14/531804614.db2.gz AZUHVCMWIZVHNA-LRDDRELGSA-N 0 0 379.302 2.478 10 70 GEIERN Cn1cc(CNC(=O)N2CCO[C@H](c3nccs3)C2)c(C(F)(F)F)n1 ZINC000160880174 531818225 /nfs/dbraw/zinc/81/82/25/531818225.db2.gz SAFFZRCBZSIUCZ-JTQLQIEISA-N 0 0 375.376 2.179 10 70 GEIERN