smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCC[C@@]1(C(=O)[O-])CC[N@@H+](Cc2cc(F)ccc2C#N)C1 ZINC000069401837 520947023 /nfs/dbraw/zinc/94/70/23/520947023.db2.gz RZPINMNJTKQSBP-MRXNPFEDSA-N 0 1 290.338 2.774 10 30 CFEEMN N#Cc1ccc(F)c(C[N@@H+]2CCCC[C@@H]2CCC(=O)[O-])c1 ZINC000050924588 526638019 /nfs/dbraw/zinc/63/80/19/526638019.db2.gz ROGBIVVAIKKVBH-CQSZACIVSA-N 0 1 290.338 2.917 10 30 CFEEMN C#CCCNCc1cc(OC)c(OC)cc1Br ZINC000070245957 625291118 /nfs/dbraw/zinc/29/11/18/625291118.db2.gz LSNZIBFMBUSEOX-UHFFFAOYSA-N 0 1 298.180 2.579 10 30 CFEEMN CCCCCCCC(=O)N1CCN(C[C@@H](C)O)[C@@H](CC)C1 ZINC000174635699 623451736 /nfs/dbraw/zinc/45/17/36/623451736.db2.gz LPYKFZQZFPBAHS-CVEARBPZSA-N 0 1 298.471 2.651 10 30 CFEEMN C[C@H]1CN(Cc2ccc(N(C)CCC#N)cc2)C[C@H](C)O1 ZINC000127024664 643823075 /nfs/dbraw/zinc/82/30/75/643823075.db2.gz LCRFWICCHIHOON-GJZGRUSLSA-N 0 1 287.407 2.646 10 30 CFEEMN Cc1cnc(CCN[C@@H]2CCCC[C@H]2C#N)c(C)c1 ZINC000595690436 349701832 /nfs/dbraw/zinc/70/18/32/349701832.db2.gz RNNLVYWCGFEALO-GOEBONIOSA-N 0 1 257.381 2.913 10 30 CFEEMN C#CCNCc1ccc(Cl)c(Br)c1 ZINC000137068134 347912039 /nfs/dbraw/zinc/91/20/39/347912039.db2.gz PJCNCXQDFDORCE-UHFFFAOYSA-N 0 1 258.546 2.825 10 30 CFEEMN N#Cc1ccc(Cl)cc1N1CCN2CCCC[C@@H]2C1 ZINC000083798730 283149762 /nfs/dbraw/zinc/14/97/62/283149762.db2.gz UPSQJGSFWHUGSN-CQSZACIVSA-N 0 1 275.783 2.886 10 30 CFEEMN C=CCOc1cccc(CN2CCC[C@H](n3cncn3)C2)c1 ZINC000179465975 189196217 /nfs/dbraw/zinc/19/62/17/189196217.db2.gz CNDHEILGHOZFHJ-INIZCTEOSA-N 0 1 298.390 2.680 10 30 CFEEMN FC(F)(F)c1n[nH]c(=S)n1N=Cc1ccsc1 ZINC000027788925 372349034 /nfs/dbraw/zinc/34/90/34/372349034.db2.gz BLGKXUNQFZOKHG-KGVSQERTSA-N 0 1 278.284 2.529 10 30 CFEEMN C=CCC[C@@H](CN(C)Cc1cccnc1)Oc1cnccn1 ZINC000072480465 374255324 /nfs/dbraw/zinc/25/53/24/374255324.db2.gz DTZYWFRGBFDUFK-INIZCTEOSA-N 0 1 298.390 2.717 10 30 CFEEMN C=C(C)CN(C)CC[N@H+](C)Cc1ccc(F)cc1 ZINC000161691175 378865537 /nfs/dbraw/zinc/86/55/37/378865537.db2.gz XCYQBVDDIOZHJA-UHFFFAOYSA-N 0 1 250.361 2.765 10 30 CFEEMN C=CCCCCCN1CCN([C@H](C)c2nc(C)no2)CC1 ZINC000193337074 382718998 /nfs/dbraw/zinc/71/89/98/382718998.db2.gz LMICAKCDOMXTGA-CQSZACIVSA-N 0 1 292.427 2.803 10 30 CFEEMN COC(=O)Cc1c(C#N)ccc(O)c1SC(F)(F)F ZINC000575392289 382767273 /nfs/dbraw/zinc/76/72/73/382767273.db2.gz QWSIBCJRTHDKPS-UHFFFAOYSA-N 0 1 291.250 2.591 10 30 CFEEMN N#Cc1cccc(OCCN2CCO[C@@H]3CCCC[C@H]32)c1 ZINC000217347452 382786009 /nfs/dbraw/zinc/78/60/09/382786009.db2.gz ZBVVWYFNWFEBFC-IAGOWNOFSA-N 0 1 286.375 2.580 10 30 CFEEMN CC1S/C(=N/C=N/c2ccccc2OC(F)F)NC1=O ZINC000226820355 382831359 /nfs/dbraw/zinc/83/13/59/382831359.db2.gz IFRQZFORNICEIF-ZETCQYMHSA-N 0 1 299.302 2.555 10 30 CFEEMN C[C@@H]1CN(CCC2(C#N)CCCCC2)C[C@@H](C)O1 ZINC000313775556 393524364 /nfs/dbraw/zinc/52/43/64/393524364.db2.gz FCCGISCHQZAATC-ZIAGYGMSSA-N 0 1 250.386 2.960 10 30 CFEEMN C=C(C)C(=O)C1=CC[C@H](NC(=O)OC(C)(C)C)C1 ZINC000406044183 543029578 /nfs/dbraw/zinc/02/95/78/543029578.db2.gz QVCZNLDLLDERNO-QWRGUYRKSA-N 0 1 251.326 2.601 10 30 CFEEMN C#CCN1CCC(Nc2ccc(Cl)c(F)c2)CC1 ZINC000037301008 173106454 /nfs/dbraw/zinc/10/64/54/173106454.db2.gz DZHCJXVITYZCCK-UHFFFAOYSA-N 0 1 266.747 2.989 10 30 CFEEMN Cc1nn(C)c(C)c1[C@H](C)NCc1ccc(C#N)cc1 ZINC000045171561 175321128 /nfs/dbraw/zinc/32/11/28/175321128.db2.gz XIUFQJYXIYOXKO-NSHDSACASA-N 0 1 268.364 2.759 10 30 CFEEMN C#CCNCc1cc(Cl)c(OC(C)C)c(OC)c1 ZINC000045945385 175387782 /nfs/dbraw/zinc/38/77/82/175387782.db2.gz QOKMERRISKQCGR-UHFFFAOYSA-N 0 1 267.756 2.859 10 30 CFEEMN COc1cccc2c1C(=O)N(c1cccc(O)c1)[C@H]2C#N ZINC000071678679 176243859 /nfs/dbraw/zinc/24/38/59/176243859.db2.gz TXULYSJYEHFDPV-ZDUSSCGKSA-N 0 1 280.283 2.626 10 30 CFEEMN COCCN1C(=O)c2c(ccc3ccccc23)C1C#N ZINC000071679878 176244434 /nfs/dbraw/zinc/24/44/34/176244434.db2.gz IRUFJHSRVZHUOZ-CQSZACIVSA-N 0 1 266.300 2.507 10 30 CFEEMN CN1C(=O)c2ccc(OCc3ccccc3)cc2C1C#N ZINC000071682600 176245753 /nfs/dbraw/zinc/24/57/53/176245753.db2.gz IPUQXHPUQBCBHM-MRXNPFEDSA-N 0 1 278.311 2.916 10 30 CFEEMN C=C(C)CN(C)[C@@H](C)C(=O)N[C@@H](C)c1ccccc1 ZINC000181306019 329230728 /nfs/dbraw/zinc/23/07/28/329230728.db2.gz ZNWSQZABHWIHMS-KBPBESRZSA-N 0 1 260.381 2.760 10 30 CFEEMN N#Cc1ccccc1CN1CCC(c2cc[nH]n2)CC1 ZINC000160537545 526735142 /nfs/dbraw/zinc/73/51/42/526735142.db2.gz FVQYCGMHKZLFDD-UHFFFAOYSA-N 0 1 266.348 2.661 10 30 CFEEMN C#CCNC(=O)[C@H](C)N[C@@H](C)c1ccc(Cl)c(Cl)c1 ZINC000119308799 619129769 /nfs/dbraw/zinc/12/97/69/619129769.db2.gz GDZINFRMSBZSSP-UWVGGRQHSA-N 0 1 299.201 2.782 10 30 CFEEMN CCCCCCCCC(=O)N1CCN(C[C@@H](C)O)[C@@H](C)C1 ZINC000174299031 623408341 /nfs/dbraw/zinc/40/83/41/623408341.db2.gz VJFUIXJZYCPJLG-JKSUJKDBSA-N 0 1 298.471 2.651 10 30 CFEEMN C=CCc1cc(OC)cc(CN2C[C@@H](C)O[C@H](C)C2)c1O ZINC000111677883 635136575 /nfs/dbraw/zinc/13/65/75/635136575.db2.gz FKYMFDVDOPNCRN-CHWSQXEVSA-N 0 1 291.391 2.739 10 30 CFEEMN CCCCCCCCCCN1CCO[C@H](CO)C1 ZINC000125405771 642621180 /nfs/dbraw/zinc/62/11/80/642621180.db2.gz MBKIGOIUPZYFGL-HNNXBMFYSA-N 0 1 257.418 2.820 10 30 CFEEMN C#CCOc1ccc(CN2CCO[C@H]3CCCC[C@H]32)cc1 ZINC000245544318 650822552 /nfs/dbraw/zinc/82/25/52/650822552.db2.gz RYPYKSSFFPBZTE-MSOLQXFVSA-N 0 1 285.387 2.842 10 30 CFEEMN CC(C)(C)OC(=O)N1CCC[C@@H]1CN[C@H]1CCC[C@H]1C#N ZINC000300054939 647301807 /nfs/dbraw/zinc/30/18/07/647301807.db2.gz FYXICAQKHTWKLD-MJBXVCDLSA-N 0 1 293.411 2.668 10 30 CFEEMN Nc1cc(F)ccc1C(O)(C(F)(F)F)C(F)(F)F ZINC000095616790 185016320 /nfs/dbraw/zinc/01/63/20/185016320.db2.gz MGPNHHUNFZJQQD-UHFFFAOYSA-N 0 1 277.139 2.720 10 30 CFEEMN COc1ccccc1OCCN[C@H]1CCCC[C@H]1C#N ZINC000595692373 349704231 /nfs/dbraw/zinc/70/42/31/349704231.db2.gz NULMDOIHFUOARK-KBPBESRZSA-N 0 1 274.364 2.746 10 30 CFEEMN COc1ccc(OCCN[C@H]2CCCC[C@@H]2C#N)cc1 ZINC000595697635 349707804 /nfs/dbraw/zinc/70/78/04/349707804.db2.gz JWUMNHBXIVEYEX-CJNGLKHVSA-N 0 1 274.364 2.746 10 30 CFEEMN C#CC[C@@H](NC)c1cc(F)ccc1Br ZINC000168572158 348048947 /nfs/dbraw/zinc/04/89/47/348048947.db2.gz YTFCFSUMMNEMFF-LLVKDONJSA-N 0 1 256.118 2.872 10 30 CFEEMN C[C@H](C#N)C(=O)c1sccc1I ZINC000307030269 348395181 /nfs/dbraw/zinc/39/51/81/348395181.db2.gz DHFGUHRZSGKCHX-RXMQYKEDSA-N 0 1 291.113 2.695 10 30 CFEEMN CC(C#N)C(=O)c1sccc1I ZINC000307030269 348395185 /nfs/dbraw/zinc/39/51/85/348395185.db2.gz DHFGUHRZSGKCHX-RXMQYKEDSA-N 0 1 291.113 2.695 10 30 CFEEMN N#CC1(c2cnccn2)CCN(Cc2ccccc2)CC1 ZINC000584636516 348698158 /nfs/dbraw/zinc/69/81/58/348698158.db2.gz YOVCBDSSRGKWSO-UHFFFAOYSA-N 0 1 278.359 2.534 10 30 CFEEMN C=C[C@@H](C(=O)[O-])[N@@H+](C)Cc1ccc(Br)cc1 ZINC000301048206 539816276 /nfs/dbraw/zinc/81/62/76/539816276.db2.gz QIOXHJSKIXNFFB-NSHDSACASA-N 0 1 284.153 2.520 10 30 CFEEMN Cc1cnn([C@H]2CCCN(Cc3ccc(C#N)s3)C2)c1 ZINC000123076141 187069667 /nfs/dbraw/zinc/06/96/67/187069667.db2.gz XEGOIOCFGZCCCS-ZDUSSCGKSA-N 0 1 286.404 2.962 10 30 CFEEMN Cn1nccc1C1CCN(CC#Cc2ccc(F)cc2)CC1 ZINC000157983448 282860758 /nfs/dbraw/zinc/86/07/58/282860758.db2.gz CVKZJNLOAUQHGP-UHFFFAOYSA-N 0 1 297.377 2.790 10 30 CFEEMN N#Cc1ccc2[nH]c(-c3ccc4nc[nH]c4c3)nc2c1 ZINC000027188515 372337951 /nfs/dbraw/zinc/33/79/51/372337951.db2.gz XAEDTKBLQMVCMM-UHFFFAOYSA-N 0 1 259.272 2.978 10 30 CFEEMN N#Cc1cccc(OCCN2CCO[C@@H]3CCCC[C@@H]32)c1 ZINC000042251565 372895824 /nfs/dbraw/zinc/89/58/24/372895824.db2.gz ZBVVWYFNWFEBFC-DLBZAZTESA-N 0 1 286.375 2.580 10 30 CFEEMN C[C@@H]1C[C@@](O)(C#CSc2ccccc2)[C@@H](C)C[N@H+]1C ZINC000256006435 190000938 /nfs/dbraw/zinc/00/09/38/190000938.db2.gz VGLYEXWKUDZFMV-LZWOXQAQSA-N 0 1 275.417 2.831 10 30 CFEEMN C[C@H](C(=O)OC(C)(C)C)N(C)CC(C)(C)CCC#N ZINC000131552433 377727122 /nfs/dbraw/zinc/72/71/22/377727122.db2.gz SBVXPUVEAFBXTH-GFCCVEGCSA-N 0 1 268.401 2.978 10 30 CFEEMN Cn1cc([C@H]2CCN(CC#Cc3ccc(Cl)cc3)C2)cn1 ZINC000177189754 380313606 /nfs/dbraw/zinc/31/36/06/380313606.db2.gz GWXXVAICYVELKR-HNNXBMFYSA-N 0 1 299.805 2.915 10 30 CFEEMN COC(=O)c1ccc(C#N)c(O)c1SC(F)(F)F ZINC000575392345 382767220 /nfs/dbraw/zinc/76/72/20/382767220.db2.gz UQHXZPYQUSGYER-UHFFFAOYSA-N 0 1 277.223 2.662 10 30 CFEEMN N#Cc1ccc(OCCN2CCO[C@H]3CCCC[C@H]32)cc1 ZINC000217346682 382785797 /nfs/dbraw/zinc/78/57/97/382785797.db2.gz LJDVXUJCMLZPNY-SJORKVTESA-N 0 1 286.375 2.580 10 30 CFEEMN N#Cc1c(Cl)cccc1N1CCN2CCCC[C@H]2C1 ZINC000250792486 383380975 /nfs/dbraw/zinc/38/09/75/383380975.db2.gz SYXGMBQTQPKQPO-LBPRGKRZSA-N 0 1 275.783 2.886 10 30 CFEEMN Cc1cc(C#N)ccc1CN1CCC[C@@H]1c1cnn(C)c1 ZINC000186204267 393541315 /nfs/dbraw/zinc/54/13/15/393541315.db2.gz TYLKUMQPWNYRFB-QGZVFWFLSA-N 0 1 280.375 2.937 10 30 CFEEMN CCN(CCC#N)C(=O)CN[C@H](C)c1ccc(Cl)s1 ZINC000183018865 393516009 /nfs/dbraw/zinc/51/60/09/393516009.db2.gz NJZHHZVABFREMP-SNVBAGLBSA-N 0 1 299.827 2.814 10 30 CFEEMN COc1ccc(C=NNc2ccccn2)c(OC)c1OC ZINC000005694565 170130031 /nfs/dbraw/zinc/13/00/31/170130031.db2.gz ZFSCKBHLUILGCT-LICLKQGHSA-N 0 1 287.319 2.553 10 30 CFEEMN C=CCn1c2cccc3c2n(c1=O)C[C@H](C)N(CCC)C3 ZINC000006380305 170196449 /nfs/dbraw/zinc/19/64/49/170196449.db2.gz PTAMADXZQDBKRB-ZDUSSCGKSA-N 0 1 285.391 2.603 10 30 CFEEMN CN(Cc1cccs1)Cc1cc(C#CCO)cs1 ZINC000043698590 175096808 /nfs/dbraw/zinc/09/68/08/175096808.db2.gz HUZPZZJSIWXRCH-UHFFFAOYSA-N 0 1 277.414 2.785 10 30 CFEEMN COc1ccc2c(c1)C(C#N)N(C1CCCC1)C2=O ZINC000071678467 176243896 /nfs/dbraw/zinc/24/38/96/176243896.db2.gz JFRBMLPVTPNFGQ-CQSZACIVSA-N 0 1 256.305 2.658 10 30 CFEEMN C[C@@]1(C(=O)Nc2cccc(-c3cn[nH]n3)c2)CCCNC1=O ZINC000330310158 228134870 /nfs/dbraw/zinc/13/48/70/228134870.db2.gz NESQPZHGKQOWDB-OAHLLOKOSA-N 0 1 299.334 2.816 10 30 CFEEMN C[C@H](C#N)C(=O)[C@H]1CCCN(c2cccc(Cl)c2)C1=O ZINC000536951372 330382330 /nfs/dbraw/zinc/38/23/30/330382330.db2.gz UJWVTTNTENSOPR-ZWNOBZJWSA-N 0 1 290.750 2.812 10 30 CFEEMN C[C@@H]1[C@@H](C)CCCN1CC(=O)Nc1ccccc1C#N ZINC000050564741 525638949 /nfs/dbraw/zinc/63/89/49/525638949.db2.gz OHINANPKCIFKQT-QWHCGFSZSA-N 0 1 271.364 2.617 10 30 CFEEMN N#Cc1ccc(F)cc1C[N@@H+]1CCCC[C@H]1CC(=O)[O-] ZINC000069401558 526640599 /nfs/dbraw/zinc/64/05/99/526640599.db2.gz QKAPGYLXBVUOAT-AWEZNQCLSA-N 0 1 276.311 2.527 10 30 CFEEMN O=C(/C=C/c1ccc(O)cc1)c1c(O)cccc1O ZINC000039330081 560081819 /nfs/dbraw/zinc/08/18/19/560081819.db2.gz RRDVFNRGHCRJJQ-RMKNXTFCSA-N 0 1 256.257 2.700 10 30 biogenic,in-vitro CFEEMN N#C[C@@H]1CCCC[C@H]1NCCSC(F)(F)F ZINC000231950231 623377050 /nfs/dbraw/zinc/37/70/50/623377050.db2.gz WMFZGMZAYFLURS-DTWKUNHWSA-N 0 1 252.305 2.911 10 30 CFEEMN CO[C@H](CN[C@H]1CCC[C@H]1C#N)C1CCCCC1 ZINC000595482298 349639367 /nfs/dbraw/zinc/63/93/67/349639367.db2.gz MWJFYEUHOWSXMZ-SOUVJXGZSA-N 0 1 250.386 2.864 10 30 CFEEMN COc1cccc(OCCN[C@H]2CCCC[C@@H]2C#N)c1 ZINC000595694714 349706104 /nfs/dbraw/zinc/70/61/04/349706104.db2.gz PBMBLTMVQAFXMZ-CJNGLKHVSA-N 0 1 274.364 2.746 10 30 CFEEMN C=C(Cl)CNc1c(N)cncc1Br ZINC000236371749 348233018 /nfs/dbraw/zinc/23/30/18/348233018.db2.gz FOOBAADNQDWTSP-UHFFFAOYSA-N 0 1 262.538 2.591 10 30 CFEEMN Cc1cnn([C@H]2CCCN(Cc3cccc(C#N)c3)C2)c1 ZINC000105900242 186087895 /nfs/dbraw/zinc/08/78/95/186087895.db2.gz LPYNMDJPVPNQQU-KRWDZBQOSA-N 0 1 280.375 2.900 10 30 CFEEMN C=C[C@H](C(=O)[O-])[N@@H+](C)Cc1ccc(Br)cc1 ZINC000301048205 539816317 /nfs/dbraw/zinc/81/63/17/539816317.db2.gz QIOXHJSKIXNFFB-LLVKDONJSA-N 0 1 284.153 2.520 10 30 CFEEMN C=C(Cl)CC(=O)[C@H](N)[C@H](C)OCc1ccccc1 ZINC000685959357 541473556 /nfs/dbraw/zinc/47/35/56/541473556.db2.gz SHYHIQUPKOGAQD-SMDDNHRTSA-N 0 1 267.756 2.631 10 30 CFEEMN CC=CC(=O)C1=CC[C@@H](NC(=O)OC(C)(C)C)C1 ZINC000685959096 541473830 /nfs/dbraw/zinc/47/38/30/541473830.db2.gz KRFZSFRDTHBUMM-PFDYWKIBSA-N 0 1 251.326 2.601 10 30 CFEEMN C=CCNC(=O)[C@H](C)N[C@@H](C)c1ccc(Cl)s1 ZINC000042269353 372898175 /nfs/dbraw/zinc/89/81/75/372898175.db2.gz QDVGJVCADGIAKD-IUCAKERBSA-N 0 1 272.801 2.743 10 30 CFEEMN COC1=CC[C@H](/C=C/C(=O)c2ccc(O)cc2O)C=C1 ZINC000098090959 375601841 /nfs/dbraw/zinc/60/18/41/375601841.db2.gz WKFJTWMOXONXLX-VCFDLTMXSA-N 0 1 272.300 2.943 10 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