smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CN(CC(=O)N(C)CCOc1ccc(Br)cc1)C[C@H]1CCC[C@@H]1O ZINC000159780338 531794601 /nfs/dbraw/zinc/79/46/01/531794601.db2.gz XWHQLJFIAVHMHC-PBHICJAKSA-N 0 1 399.329 2.379 20 70 GEIDMN O=S1(=O)CC[C@H](N(Cc2nc3ccc(Br)cc3[nH]2)C2CC2)C1 ZINC000160537956 531809644 /nfs/dbraw/zinc/80/96/44/531809644.db2.gz VYYALSRQPOXOJL-LBPRGKRZSA-N 0 1 384.299 2.477 20 70 GEIDMN C[C@@H](O)CN1CCN(C(=O)Cc2c[nH]c3cc(Br)ccc23)C[C@@H]1C ZINC000161198602 531828795 /nfs/dbraw/zinc/82/87/95/531828795.db2.gz LRIXAIUQSYSVPZ-QWHCGFSZSA-N 0 1 394.313 2.386 20 70 GEIDMN Cn1cc(Br)cc1C(=O)NC[C@H]1C[C@H](O)CN1Cc1ccccc1 ZINC000160543063 531810353 /nfs/dbraw/zinc/81/03/53/531810353.db2.gz WZEQKWCEJJPYOO-CVEARBPZSA-N 0 1 392.297 2.153 20 70 GEIDMN Cc1cc(C[C@H](C)NC(=O)CCNC(=O)c2ccc(Br)cc2)n[nH]1 ZINC000161222374 531828243 /nfs/dbraw/zinc/82/82/43/531828243.db2.gz XBNGRMRYEBBERQ-NSHDSACASA-N 0 1 393.285 2.348 20 70 GEIDMN CC(C)N(C)Cc1cnc2n1CCN(c1cc(S(=O)(=O)F)ccn1)[C@H]2C ZINC001164860307 721022573 /nfs/dbraw/zinc/02/25/73/721022573.db2.gz KUEMYRUSVLHWEJ-ZDUSSCGKSA-N 0 1 381.477 2.358 20 70 GEIDMN CN(CC(=O)Nc1cccc(I)c1)C[C@@H]1CCC[C@@H]1O ZINC000159556002 531786637 /nfs/dbraw/zinc/78/66/37/531786637.db2.gz FTZAUJYHUDREMZ-FZMZJTMJSA-N 0 1 388.249 2.323 20 70 GEIDMN CN(CC(=O)N(C)CCOc1ccc(Br)cc1)C[C@@H]1CCC[C@@H]1O ZINC000159780202 531793612 /nfs/dbraw/zinc/79/36/12/531793612.db2.gz XWHQLJFIAVHMHC-YOEHRIQHSA-N 0 1 399.329 2.379 20 70 GEIDMN Cc1cc(S(=O)(=O)[N-]c2ccc(OC[C@@H](O)C[NH+](C)C)cc2)c(C)s1 ZINC000160111498 531807026 /nfs/dbraw/zinc/80/70/26/531807026.db2.gz KSGOMWXWLDHDBA-HNNXBMFYSA-N 0 1 384.523 2.467 20 70 GEIDMN CCN1CCC(NC(=O)N(C)[C@@H]2CS(=O)(=O)c3ccc(Cl)cc32)CC1 ZINC000161286381 531829991 /nfs/dbraw/zinc/82/99/91/531829991.db2.gz MRQSYCHMVSXEOU-OAHLLOKOSA-N 0 1 385.917 2.294 20 70 GEIDMN Cc1ccoc1C(=O)NCCCN[C@H](C(N)=O)c1ccc(Br)cc1 ZINC000161210962 531828474 /nfs/dbraw/zinc/82/84/74/531828474.db2.gz QIZCNPFQTZXETC-AWEZNQCLSA-N 0 1 394.269 2.287 20 70 GEIDMN Cc1cc(Br)ccc1C(=O)N1CCC[C@@H](C(=O)N2CCNCC2)C1 ZINC000159438254 531781080 /nfs/dbraw/zinc/78/10/80/531781080.db2.gz SNPABBHVXVTTOI-CQSZACIVSA-N 0 1 394.313 2.042 20 70 GEIDMN O=C([C@@H]1CCN(c2ccccc2Br)C1=O)N1C[C@H]2CCC[C@@H](C1)N2 ZINC000159483343 531784104 /nfs/dbraw/zinc/78/41/04/531784104.db2.gz XBARAKRADKDKBX-MJBXVCDLSA-N 0 1 392.297 2.155 20 70 GEIDMN Cn1cccc(NS(=O)(=O)c2cc(F)c(Br)cc2F)c1=O ZINC000160179232 531808144 /nfs/dbraw/zinc/80/81/44/531808144.db2.gz QBAVVFMMJBBQCT-UHFFFAOYSA-N 0 1 379.182 2.227 20 70 GEIDMN C[NH+]1CCN(C(=O)c2cc(Br)c([O-])c(Br)c2)CC1 ZINC000160642457 531815267 /nfs/dbraw/zinc/81/52/67/531815267.db2.gz PJQBQXYMJBRUST-UHFFFAOYSA-N 0 1 378.064 2.305 20 70 GEIDMN Cc1cc(C[C@@H](C)NC(=O)Nc2ccc(NS(C)(=O)=O)c(Cl)c2)n[nH]1 ZINC000160793681 531817112 /nfs/dbraw/zinc/81/71/12/531817112.db2.gz WFMUTQUEVOUSOE-SECBINFHSA-N 0 1 385.877 2.496 20 70 GEIDMN O=C([C@@H]1CC(=O)N(c2cccc(Br)c2)C1)N1C[C@H]2CCC[C@@H](C1)N2 ZINC000159507010 531784119 /nfs/dbraw/zinc/78/41/19/531784119.db2.gz ZDXXJENYPRRXBC-YUELXQCFSA-N 0 1 392.297 2.155 20 70 GEIDMN C[C@H](NC(=O)c1cc(I)c(F)cc1F)c1nnc[nH]1 ZINC000159835894 531796339 /nfs/dbraw/zinc/79/63/39/531796339.db2.gz YSQXPUUEAPSMLY-YFKPBYRVSA-N 0 1 378.120 2.179 20 70 GEIDMN C[C@H](C(=O)Nc1cccc(I)c1)N(C)C[C@H](O)C1CC1 ZINC000160788163 531816005 /nfs/dbraw/zinc/81/60/05/531816005.db2.gz CKBABDHKFKKDPF-YGRLFVJLSA-N 0 1 388.249 2.321 20 70 GEIDMN CC(=O)Nc1cc(F)c(S(=O)(=O)NCC2(O)CCCCCC2)c(F)c1 ZINC000160986361 531821723 /nfs/dbraw/zinc/82/17/23/531821723.db2.gz QRBQICDMEXCVEJ-UHFFFAOYSA-N 0 1 376.425 2.287 20 70 GEIDMN Cc1cccc(OC[C@@H](O)CNS(=O)(=O)c2c(F)cc(F)cc2F)c1 ZINC000159933804 531799742 /nfs/dbraw/zinc/79/97/42/531799742.db2.gz JJCWLPQRAKLECW-LBPRGKRZSA-N 0 1 375.368 2.131 20 70 GEIDMN Cn1cc(Br)cc1C(=O)NC[C@@H]1C[C@@H](O)CN1Cc1ccccc1 ZINC000160543144 531811323 /nfs/dbraw/zinc/81/13/23/531811323.db2.gz WZEQKWCEJJPYOO-JKSUJKDBSA-N 0 1 392.297 2.153 20 70 GEIDMN CCC(=O)N1CC[C@@H](C(=O)Nc2nc(-c3ccc(Br)cc3)n[nH]2)C1 ZINC000161064945 531823450 /nfs/dbraw/zinc/82/34/50/531823450.db2.gz OLXKOKMKYJCEGK-LLVKDONJSA-N 0 1 392.257 2.431 20 70 GEIDMN COC(=O)c1ncsc1S(=O)(=O)NCCc1c(C)[nH]c2ccccc21 ZINC000161093992 531823786 /nfs/dbraw/zinc/82/37/86/531823786.db2.gz NZQXNFCEWHJEOO-UHFFFAOYSA-N 0 1 379.463 2.240 20 70 GEIDMN CCCn1c(=O)[nH]nc1S(=O)(=O)Cc1ccc(OC)c(Br)c1 ZINC000160925769 531820091 /nfs/dbraw/zinc/82/00/91/531820091.db2.gz LINGZUUDXMFIGB-UHFFFAOYSA-N 0 1 390.259 2.139 20 70 GEIDMN Cn1ccnc1N1CCN(Cc2nc3ccc(Br)cc3[nH]2)CC1 ZINC000160921578 531820135 /nfs/dbraw/zinc/82/01/35/531820135.db2.gz RBSHCJUDQVESIK-UHFFFAOYSA-N 0 1 375.274 2.381 20 70 GEIDMN O=C([C@@H]1CC(=O)N(c2ccccc2Br)C1)N1C[C@H]2CCC[C@@H](C1)N2 ZINC000159508158 531782812 /nfs/dbraw/zinc/78/28/12/531782812.db2.gz XVQKKOADLPHGLX-MCIONIFRSA-N 0 1 392.297 2.155 20 70 GEIDMN O=S(=O)(NCCNc1nccc(C(F)(F)F)n1)c1c(F)cccc1F ZINC000159599434 531787761 /nfs/dbraw/zinc/78/77/61/531787761.db2.gz DIQSZDAEKVEJQY-UHFFFAOYSA-N 0 1 382.314 2.164 20 70 GEIDMN CN(CC(=O)Nc1ccc(I)cc1)C[C@H]1CCC[C@@H]1O ZINC000159614660 531788255 /nfs/dbraw/zinc/78/82/55/531788255.db2.gz ZNSXWAVCZUKLBH-RISCZKNCSA-N 0 1 388.249 2.323 20 70 GEIDMN COC(=O)c1cnc(N2CCCC[C@@H]2CCN2CCCC2)c(S(=O)(=O)F)c1 ZINC001165048647 721978937 /nfs/dbraw/zinc/97/89/37/721978937.db2.gz FGPGXKBKLRBOCT-OAHLLOKOSA-N 0 1 399.488 2.371 20 70 GEIDMN O=C(c1cc(=O)[nH]c2ccc(Br)cc21)N1C[C@H]2CCC[C@@H](C1)N2 ZINC000159499017 531783185 /nfs/dbraw/zinc/78/31/85/531783185.db2.gz FOVHPEBRMGKWTN-TXEJJXNPSA-N 0 1 376.254 2.257 20 70 GEIDMN C[C@@H](NC[C@@H](O)COc1ccc(I)cc1)c1cnccn1 ZINC000160888570 531818740 /nfs/dbraw/zinc/81/87/40/531818740.db2.gz VVTOBVCVAMNGLW-DGCLKSJQSA-N 0 1 399.232 2.172 20 70 GEIDMN COC(=O)CN1CCCN(Cc2nc3ccc(Br)cc3[nH]2)CC1 ZINC000160652193 531813940 /nfs/dbraw/zinc/81/39/40/531813940.db2.gz PVDKOIVKTNBLNF-UHFFFAOYSA-N 0 1 381.274 2.006 20 70 GEIDMN C[C@H](NC[C@@H](O)COc1ccc(I)cc1)c1cnccn1 ZINC000160888468 531819011 /nfs/dbraw/zinc/81/90/11/531819011.db2.gz VVTOBVCVAMNGLW-WCQYABFASA-N 0 1 399.232 2.172 20 70 GEIDMN CN(CC(=O)Nc1cccc(I)c1)C[C@H]1CCC[C@@H]1O ZINC000159556143 531785888 /nfs/dbraw/zinc/78/58/88/531785888.db2.gz FTZAUJYHUDREMZ-RISCZKNCSA-N 0 1 388.249 2.323 20 70 GEIDMN CN(CC(=O)Nc1ccc(I)cc1)C[C@@H]1CCC[C@@H]1O ZINC000159614515 531787638 /nfs/dbraw/zinc/78/76/38/531787638.db2.gz ZNSXWAVCZUKLBH-FZMZJTMJSA-N 0 1 388.249 2.323 20 70 GEIDMN Cn1cc(Br)cc1C(=O)NC[C@H]1C[C@@H](O)CN1Cc1ccccc1 ZINC000160543248 531809799 /nfs/dbraw/zinc/80/97/99/531809799.db2.gz WZEQKWCEJJPYOO-HZPDHXFCSA-N 0 1 392.297 2.153 20 70 GEIDMN C[C@@H](NC[C@H](O)COc1ccc(I)cc1)c1cnccn1 ZINC000160888332 531819193 /nfs/dbraw/zinc/81/91/93/531819193.db2.gz VVTOBVCVAMNGLW-YPMHNXCESA-N 0 1 399.232 2.172 20 70 GEIDMN CS(=O)(=O)NCC[C@H]1CCCCN1Cc1cnc(-c2ccccn2)s1 ZINC000159468347 531783715 /nfs/dbraw/zinc/78/37/15/531783715.db2.gz GXALKRAZPXRUKP-CQSZACIVSA-N 0 1 380.539 2.499 20 70 GEIDMN CS(=O)(=O)NCC[C@@H]1CCCCN1Cc1cnc(-c2ccccn2)s1 ZINC000159468239 531784555 /nfs/dbraw/zinc/78/45/55/531784555.db2.gz GXALKRAZPXRUKP-AWEZNQCLSA-N 0 1 380.539 2.499 20 70 GEIDMN C[C@@H](NC(=O)c1cc(I)c(F)cc1F)c1nnc[nH]1 ZINC000159836020 531795507 /nfs/dbraw/zinc/79/55/07/531795507.db2.gz YSQXPUUEAPSMLY-RXMQYKEDSA-N 0 1 378.120 2.179 20 70 GEIDMN CN(C)c1ccc(Br)c(S(=O)(=O)N(C)C2CCN(C)CC2)c1 ZINC000159950730 531799105 /nfs/dbraw/zinc/79/91/05/531799105.db2.gz OWLASJNINWUOHT-UHFFFAOYSA-N 0 1 390.347 2.230 20 70 GEIDMN CC(=O)Nc1ccccc1CNCCNS(=O)(=O)c1cc(C)sc1C ZINC000160647816 531815060 /nfs/dbraw/zinc/81/50/60/531815060.db2.gz MMPHBMJVLLNPQJ-UHFFFAOYSA-N 0 1 381.523 2.391 20 70 GEIDMN Cc1ccoc1C(=O)NCCCN[C@@H](C(N)=O)c1ccc(Br)cc1 ZINC000161211082 531827823 /nfs/dbraw/zinc/82/78/23/531827823.db2.gz QIZCNPFQTZXETC-CQSZACIVSA-N 0 1 394.269 2.287 20 70 GEIDMN CC(C)C[C@H](CO)NC(=O)c1n[nH]c2ccc(I)cc21 ZINC000160903709 531821081 /nfs/dbraw/zinc/82/10/81/531821081.db2.gz 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ZINC000159404127 531781892 /nfs/dbraw/zinc/78/18/92/531781892.db2.gz HLKGSTODSNJJQF-PHIMTYICSA-N 0 1 386.233 2.266 20 70 GEIDMN Cc1noc(CN2CCN(Cc3nc4ccc(Br)cc4[nH]3)CC2)n1 ZINC000159759477 531793589 /nfs/dbraw/zinc/79/35/89/531793589.db2.gz XCHJBOMOVXIOKE-UHFFFAOYSA-N 0 1 391.273 2.335 20 70 GEIDMN CN(CC(=O)Nc1ccccc1I)C[C@@H]1CCC[C@@H]1O ZINC000159784205 531794424 /nfs/dbraw/zinc/79/44/24/531794424.db2.gz KBSRXYUXRSRGLQ-FZMZJTMJSA-N 0 1 388.249 2.323 20 70 GEIDMN C[NH+](C)C[C@@H](O)COc1ccc([N-]S(=O)(=O)c2cccc(Cl)c2)cc1 ZINC000160106174 531806103 /nfs/dbraw/zinc/80/61/03/531806103.db2.gz MIVHENXGPZWODB-OAHLLOKOSA-N 0 1 384.885 2.442 20 70 GEIDMN Cc1cc(C[C@H](C)NC(=O)Nc2ccc(NS(C)(=O)=O)c(Cl)c2)n[nH]1 ZINC000160793806 531816274 /nfs/dbraw/zinc/81/62/74/531816274.db2.gz WFMUTQUEVOUSOE-VIFPVBQESA-N 0 1 385.877 2.496 20 70 GEIDMN Cc1cccc2nc(CNC(=O)CNS(=O)(=O)c3ccc(Cl)s3)[nH]c21 ZINC000160592429 531812421 /nfs/dbraw/zinc/81/24/21/531812421.db2.gz MFNCGFVUSLOHCM-UHFFFAOYSA-N 0 1 398.897 2.181 20 70 GEIDMN CN1CCN(CCNC(=O)c2cc(C(F)(F)F)ccc2Br)CC1 ZINC000160798305 531817204 /nfs/dbraw/zinc/81/72/04/531817204.db2.gz HUIQNIVDQRXUMW-UHFFFAOYSA-N 0 1 394.235 2.445 20 70 GEIDMN COCCNCC(=O)Nc1ccc(CCn2cc(Br)cn2)cc1 ZINC000160690521 531815361 /nfs/dbraw/zinc/81/53/61/531815361.db2.gz SIRKPNNRZCQMQW-UHFFFAOYSA-N 0 1 381.274 2.063 20 70 GEIDMN O=S(=O)(F)c1ccc(N2CCC[C@H]3CN(Cc4ccccc4)C[C@@H]32)nn1 ZINC001164623362 719099284 /nfs/dbraw/zinc/09/92/84/719099284.db2.gz CPEOMOUIDWTTKT-HOTGVXAUSA-N 0 1 376.457 2.236 20 70 GEIDMN Cc1cc(NC(=O)c2n[nH]c3ccc(I)cc32)c[nH]c1=O ZINC000159671709 531789899 /nfs/dbraw/zinc/78/98/99/531789899.db2.gz ZWAKEJPSZGVVTF-UHFFFAOYSA-N 0 1 394.172 2.417 20 70 GEIDMN CN1CCN(CCNC(=O)c2cc(Br)cc(C(F)(F)F)c2)CC1 ZINC000161145880 531825451 /nfs/dbraw/zinc/82/54/51/531825451.db2.gz KNDBYKXKTDBJJO-UHFFFAOYSA-N 0 1 394.235 2.445 20 70 GEIDMN O=S(=O)(F)c1ccc(N2CCC[C@H]3CN(Cc4ccccc4)C[C@H]32)nn1 ZINC001164623366 719099224 /nfs/dbraw/zinc/09/92/24/719099224.db2.gz CPEOMOUIDWTTKT-JKSUJKDBSA-N 0 1 376.457 2.236 20 70 GEIDMN CCC(CC)(CNCc1nnnn1-c1ccccc1Br)C(=O)OC ZINC000159655812 531789228 /nfs/dbraw/zinc/78/92/28/531789228.db2.gz XGTPGDFVPNIVEI-UHFFFAOYSA-N 0 1 396.289 2.494 20 70 GEIDMN C[C@H](C(=O)Nc1ccc(I)cc1)N(C)C[C@H](O)C1CC1 ZINC000160877663 531818350 /nfs/dbraw/zinc/81/83/50/531818350.db2.gz RYUIGFWYXDQVFC-YGRLFVJLSA-N 0 1 388.249 2.321 20 70 GEIDMN O=S(=O)(F)c1ccc(N2CCC[C@@H]3CN(Cc4ccccc4)C[C@@H]32)nn1 ZINC001164623360 719099667 /nfs/dbraw/zinc/09/96/67/719099667.db2.gz CPEOMOUIDWTTKT-CVEARBPZSA-N 0 1 376.457 2.236 20 70 GEIDMN O=C([C@H]1CCN(c2ccccc2Br)C1=O)N1C[C@H]2CCC[C@@H](C1)N2 ZINC000159483207 531783242 /nfs/dbraw/zinc/78/32/42/531783242.db2.gz XBARAKRADKDKBX-HZSPNIEDSA-N 0 1 392.297 2.155 20 70 GEIDMN O=C(c1cc(=O)[nH]c2c(Br)cccc12)N1C[C@H]2CCC[C@@H](C1)N2 ZINC000159925418 531799940 /nfs/dbraw/zinc/79/99/40/531799940.db2.gz OFMASOBFXPXZDR-PHIMTYICSA-N 0 1 376.254 2.257 20 70 GEIDMN 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