smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1cc(=O)c2c(O)c3c(cc2o1)OC(C)(C)CC3 ZINC000003472118 560188927 /nfs/dbraw/zinc/18/89/27/560188927.db2.gz IQJZOBSXWBOFSO-UHFFFAOYSA-N 0 1 260.289 2.911 1 0 in-vitro CFAFMN CCC(=O)c1c(O)cccc1OCCN1CCCCC1 ZINC000095561426 185009557 /nfs/dbraw/zinc/00/95/57/185009557.db2.gz JTWICJNGBRQODR-UHFFFAOYSA-N 0 1 277.364 2.850 1 0 CFAFMN CCCc1cc(=O)n(-c2nc3ccccc3s2)[nH]1 ZINC000096057257 185077613 /nfs/dbraw/zinc/07/76/13/185077613.db2.gz BENHOTHZMXSMGT-UHFFFAOYSA-N 0 1 259.334 2.728 3 0 CFAFMN Cc1ccc(C(=O)c2ccccc2CN(C)C)c(N)c1 ZINC000028571665 171564702 /nfs/dbraw/zinc/56/47/02/171564702.db2.gz BJJMXMMHXNEXRL-UHFFFAOYSA-N 0 1 268.360 2.870 1 0 CFAFMN C[N@H+]1[C@@H]2CC[C@H]1[C@@H](C(=O)[O-])[C@@H](c1ccc(Cl)cc1)C2 ZINC000038816321 174156467 /nfs/dbraw/zinc/15/64/67/174156467.db2.gz WBQWEXIOQUVCHG-MQYQWHSLSA-N 0 1 279.767 2.991 1 0 CFAFMN CCCN1CCO[C@@H]2c3cc4c(cc[nH]c4=O)cc3CC[C@H]21 ZINC000040940456 581094345 /nfs/dbraw/zinc/09/43/45/581094345.db2.gz BHWFWVGETJBMKF-IAGOWNOFSA-N 0 1 298.386 2.626 1 0 CFAFMN O=C(c1cc(-c2cccnc2)n[nH]1)N1CCc2ccccc21 ZINC000021940776 171337848 /nfs/dbraw/zinc/33/78/48/171337848.db2.gz RHQLOPCLBCWOHN-UHFFFAOYSA-N 0 1 290.326 2.675 1 0 CFAFMN Fc1ccccc1O[C@@H](c1ccccc1)[C@@H]1CNCCO1 ZINC000040975854 174443742 /nfs/dbraw/zinc/44/37/42/174443742.db2.gz AEAWXYVKJBWNDY-IRXDYDNUSA-N 0 1 287.334 2.934 1 0 CFAFMN C=COCCCNCc1coc(-c2ccccc2)n1 ZINC000072185481 176335797 /nfs/dbraw/zinc/33/57/97/176335797.db2.gz MCWQZQCTJZMKJP-UHFFFAOYSA-N 0 1 258.321 2.981 1 0 CFAFMN Cc1ccc(COc2cccc3nc(N)nc(N)c32)cc1 ZINC000001040838 560180258 /nfs/dbraw/zinc/18/02/58/560180258.db2.gz XITJNLVILSJJHU-UHFFFAOYSA-N 0 1 280.331 2.682 1 0 in-vitro CFAFMN CCCCn1c2ccccc2nc1N1CCN(C)CC1 ZINC000038142550 174134572 /nfs/dbraw/zinc/13/45/72/174134572.db2.gz KWOWSAHPQNENFF-UHFFFAOYSA-N 0 1 272.396 2.588 1 0 CFAFMN CCCCCn1c2ccccc2nc1N1CCN(C)CC1 ZINC000038142553 174134666 /nfs/dbraw/zinc/13/46/66/174134666.db2.gz SYXJCESSJGJJQT-UHFFFAOYSA-N 0 1 286.423 2.978 1 0 CFAFMN CCCCc1c(O)n(Cc2ccccc2)c2nccn2c1=O ZINC000040631589 174358460 /nfs/dbraw/zinc/35/84/60/174358460.db2.gz CVKRFLZTZIYUIT-UHFFFAOYSA-N 0 1 297.358 2.593 1 0 CFAFMN CN(CCC(=O)c1nccs1)Cc1ccccc1 ZINC000045388492 175374256 /nfs/dbraw/zinc/37/42/56/175374256.db2.gz WTFXEQDLJXEOQS-UHFFFAOYSA-N 0 1 260.362 2.848 1 0 CFAFMN c1[nH]nc2c1-c1nc(Nc3ccncc3)sc1CC2 ZINC000072114365 176318255 /nfs/dbraw/zinc/31/82/55/176318255.db2.gz FWQQWRMZPAVZRS-UHFFFAOYSA-N 0 1 269.333 2.770 1 0 CFAFMN O=c1nc2ccccn2cc1-c1cc(-c2ccccc2)n[nH]1 ZINC000096934917 185132776 /nfs/dbraw/zinc/13/27/76/185132776.db2.gz NFJFJJLADCFCHO-UHFFFAOYSA-N 0 1 288.310 2.752 1 0 CFAFMN C[n+]1ccc2c(c1)[nH]c1cc(Br)c([O-])cc12 ZINC000003870825 169918186 /nfs/dbraw/zinc/91/81/86/169918186.db2.gz VAXRKCUOOXJMND-UHFFFAOYSA-O 0 1 278.129 2.614 1 0 CFAFMN C[C@H]1CC(=O)NN=C1c1ccc(N(C)c2ccncc2)cc1 ZINC000040503800 174300487 /nfs/dbraw/zinc/30/04/87/174300487.db2.gz OEKLJQOELHPUMX-LBPRGKRZSA-N 0 1 294.358 2.710 1 0 CFAFMN c1cncc(O[C@@H]2CC[C@@H]3[C@H]2OCCN3C2CCCC2)c1 ZINC000299843933 333187948 /nfs/dbraw/zinc/18/79/48/333187948.db2.gz ZYJJHYIVOPHMGE-BRWVUGGUSA-N 0 1 288.391 2.635 1 0 CFAFMN CC[C@@H]1CCC2=C[C@@H]3C(C(F)(F)F)=CC(=O)N[C@H]3C=C2N1 ZINC000195032250 581093794 /nfs/dbraw/zinc/09/37/94/581093794.db2.gz CBBKASYECJYSCB-BREBYQMCSA-N 0 1 298.308 2.576 1 0 CFAFMN Cc1ccc(C[C@@H]2COc3ccccc3C2)c(N)n1 ZINC000091964947 180293831 /nfs/dbraw/zinc/29/38/31/180293831.db2.gz HXISAGFDLLLBES-GFCCVEGCSA-N 0 1 254.333 2.766 1 0 CFAFMN C[C@@H]1CN1[P@](=O)(Oc1ccccc1)N1C[C@@H]1C ZINC000004802639 170019020 /nfs/dbraw/zinc/01/90/20/170019020.db2.gz JCBGYJPACKELTI-MPNQCLECSA-N 0 1 252.254 2.582 1 0 CFAFMN O=C([O-])C[N@H+]1CCC[C@@H](Cc2c[nH]c3ccccc23)C1 ZINC000006004840 170167018 /nfs/dbraw/zinc/16/70/18/170167018.db2.gz AXAHQCGSEIRMQJ-LBPRGKRZSA-N 0 1 272.348 2.507 1 0 CFAFMN CCOC(=O)c1[nH]nc2c1CCc1c3ccccc3[nH]c1-2 ZINC000038439084 174141307 /nfs/dbraw/zinc/14/13/07/174141307.db2.gz QHWAAKZCUILDML-UHFFFAOYSA-N 0 1 281.315 2.833 1 0 CFAFMN Cc1cccc2nc(-c3cc(-c4cn[nH]c4)cnc3N)[nH]c21 ZINC000045191980 175326889 /nfs/dbraw/zinc/32/68/89/175326889.db2.gz GLDUBSWQFPLLLX-UHFFFAOYSA-N 0 1 290.330 2.906 1 0 CFAFMN Nc1nccc(-n2cc(-c3ccoc3)c3cnccc32)n1 ZINC000095603603 185015115 /nfs/dbraw/zinc/01/51/15/185015115.db2.gz HQXQQINRSRUUEJ-UHFFFAOYSA-N 0 1 277.287 2.658 1 0 CFAFMN COc1cc(O)ccc1-c1nc2ccc(O)cc2[nH]1 ZINC000096906805 185128658 /nfs/dbraw/zinc/12/86/58/185128658.db2.gz QLDCNXDOWRQGKM-UHFFFAOYSA-N 0 1 256.261 2.650 1 0 CFAFMN CC(C)CNC(=O)[C@H]1Cc2c3ccccc3sc2CN1 ZINC000040479717 174284155 /nfs/dbraw/zinc/28/41/55/174284155.db2.gz QUKBXQWXXNEWMR-CYBMUJFWSA-N 0 1 288.416 2.688 1 0 CFAFMN OC12C[C@H]3CC(C[C@H](C3)C1)N2Cc1cccc(F)c1 ZINC000072105442 176316586 /nfs/dbraw/zinc/31/65/86/176316586.db2.gz HWJPNIWBTALDDO-YPXDRJKUSA-N 0 1 261.340 2.909 1 0 CFAFMN CC(=O)[C@H]1[C@@H](c2ccc(C)cc2)c2c(C)[nH]nc2C[C@@]1(C)O ZINC000017206035 278237689 /nfs/dbraw/zinc/23/76/89/278237689.db2.gz PBWCMHJLIJHSOE-OKZBNKHCSA-N 0 1 298.386 2.671 1 0 CFAFMN Cc1cc(O)c2c(c1)oc(-c1ccc(O)cc1)c(O)c2=O ZINC000069482026 560078451 /nfs/dbraw/zinc/07/84/51/560078451.db2.gz NKFJZZYKNIWZFC-UHFFFAOYSA-N 0 1 284.267 2.885 1 0 biogenic,in-vitro CFAFMN CC[C@H]1CCC2=C[C@@H]3C(C(F)(F)F)=CC(=O)N[C@H]3C=C2N1 ZINC000195032263 581093770 /nfs/dbraw/zinc/09/37/70/581093770.db2.gz CBBKASYECJYSCB-CWSCBRNRSA-N 0 1 298.308 2.576 1 0 CFAFMN Cc1nnc(SC[C@]2(C)CC2(Cl)Cl)[nH]1 ZINC000006383542 170196601 /nfs/dbraw/zinc/19/66/01/170196601.db2.gz FIQBPOJZSXHNMK-ZETCQYMHSA-N 0 1 252.170 2.789 3 0 CFAFMN C[C@H]1CN(C)C[C@@H]2Cc3c(ccc4ccccc43)O[C@@]12O ZINC000011616847 170428201 /nfs/dbraw/zinc/42/82/01/170428201.db2.gz RQYOELZDSAMKIU-YEWDVWPNSA-N 0 1 283.371 2.661 1 0 in-man CFAFMN CCCCN1CCN2CCc3ccc(F)cc3[C@@H]2C1 ZINC000045336547 175360859 /nfs/dbraw/zinc/36/08/59/175360859.db2.gz LAMZGXFMXSMWDN-INIZCTEOSA-N 0 1 262.372 2.841 1 0 CFAFMN N[C@H]1CCc2c(cccc2-c2ccccc2)CC1=O ZINC000072106013 176316281 /nfs/dbraw/zinc/31/62/81/176316281.db2.gz VDFKLQORIBTOTN-INIZCTEOSA-N 0 1 251.329 2.739 1 0 CFAFMN COc1cc(O)c(C(=O)c2ccccc2F)c(OC)c1 ZINC000049109827 522770593 /nfs/dbraw/zinc/77/05/93/522770593.db2.gz ZVMJVOOHVFHMNW-UHFFFAOYSA-N 0 1 276.263 2.780 1 0 CFAFMN Cc1cc(=O)c2c(cc3c(c2O)CC[C@@H](C)CO3)o1 ZINC000003197496 560188670 /nfs/dbraw/zinc/18/86/70/560188670.db2.gz XSGWRNKNCNDJLK-MRVPVSSYSA-N 0 1 260.289 2.768 1 0 in-vitro CFAFMN COc1ccccc1-c1nc(-c2ccccc2O)n[nH]1 ZINC000006424933 170200153 /nfs/dbraw/zinc/20/01/53/170200153.db2.gz ACPUUOOUSKDNFW-UHFFFAOYSA-N 0 1 267.288 2.853 1 0 CFAFMN CC[C@H]1CCC2=C[C@H]3C(C(F)(F)F)=CC(=O)N[C@@H]3C=C2N1 ZINC000101113933 581093885 /nfs/dbraw/zinc/09/38/85/581093885.db2.gz CBBKASYECJYSCB-OUJBWJOFSA-N 0 1 298.308 2.576 1 0 CFAFMN CN(Cc1cc(=O)n(C)[nH]1)c1cc(Cl)cc(Cl)c1 ZINC000095582899 185012320 /nfs/dbraw/zinc/01/23/20/185012320.db2.gz DGJJRSVMQJEMSL-UHFFFAOYSA-N 0 1 286.162 2.657 1 0 CFAFMN COc1cc2ncnc(Nc3ccncc3)c2cc1OC ZINC000095589344 185014718 /nfs/dbraw/zinc/01/47/18/185014718.db2.gz HJBJRPSIVVAUEY-UHFFFAOYSA-N 0 1 282.303 2.786 1 0 CFAFMN NNc1cc(Cl)nc(SCc2ccccc2)n1 ZINC000006580423 170215154 /nfs/dbraw/zinc/21/51/54/170215154.db2.gz PTACZYKVFNDEHZ-UHFFFAOYSA-N 0 1 266.757 2.708 1 0 CFAFMN CC1(C)CN2C(=O)c3c(cccc3C(F)(F)F)[C@@H]2CN1 ZINC000035271292 172092897 /nfs/dbraw/zinc/09/28/97/172092897.db2.gz GMURJUIWIJZOLD-JTQLQIEISA-N 0 1 284.281 2.584 1 0 CFAFMN CCc1nc(C)c(C=C2C(=O)Nc3ccc(C(C)=O)cc32)[nH]1 ZINC000072107274 176317257 /nfs/dbraw/zinc/31/72/57/176317257.db2.gz FXNNXPZDNVYJBC-JYRVWZFOSA-N 0 1 295.342 2.976 1 0 CFAFMN COC[C@H]1CCCN1Cc1coc(-c2ccc(O)cc2)n1 ZINC000072180320 176334469 /nfs/dbraw/zinc/33/44/69/176334469.db2.gz MELAEOUHPBCQMI-CQSZACIVSA-N 0 1 288.347 2.658 1 0 CFAFMN CC[C@H]1CCC2=C[C@H]3C(C(F)(F)F)=CC(=O)N[C@H]3C=C2N1 ZINC000195032240 581093880 /nfs/dbraw/zinc/09/38/80/581093880.db2.gz CBBKASYECJYSCB-KWBADKCTSA-N 0 1 298.308 2.576 1 0 CFAFMN COc1ccnc(CNc2ccc3[nH]c(C)nc3c2)c1OC ZINC000095590395 185014360 /nfs/dbraw/zinc/01/43/60/185014360.db2.gz LSJGSNYAOKOXDC-UHFFFAOYSA-N 0 1 298.346 2.896 1 0 CFAFMN COc1cccc(OC)c1CN[C@@H]1COc2ccccc2C1 ZINC000014949499 170649876 /nfs/dbraw/zinc/64/98/76/170649876.db2.gz NEKDFVUTEYKZLG-AWEZNQCLSA-N 0 1 299.370 2.797 1 0 CFAFMN CCN(CC)[C@@H](C)C(=O)Nc1nsc2ccccc21 ZINC000040406172 174254057 /nfs/dbraw/zinc/25/40/57/174254057.db2.gz PDKDLWOIDHJPCP-JTQLQIEISA-N 0 1 277.393 2.965 1 0 CFAFMN CCN(CC)[C@H](C)C(=O)Nc1nsc2ccccc21 ZINC000040406175 174254127 /nfs/dbraw/zinc/25/41/27/174254127.db2.gz PDKDLWOIDHJPCP-SNVBAGLBSA-N 0 1 277.393 2.965 1 0 CFAFMN CCCCCCNC(=S)[P@](=O)([O-])[C@H]([NH3+])C(C)C ZINC000040651306 174364783 /nfs/dbraw/zinc/36/47/83/174364783.db2.gz UNYJDMVNKAVUQP-JTQLQIEISA-N 0 1 280.374 2.652 1 0 CFAFMN c1[nH]nc2c1-c1nc(Nc3ncccn3)sc1CCC2 ZINC000072120121 176319643 /nfs/dbraw/zinc/31/96/43/176319643.db2.gz HYJWPTWQMAYKAM-UHFFFAOYSA-N 0 1 284.348 2.556 1 0 CFAFMN O=C(c1nc2ccc(O)cc2s1)c1cc(O)ccc1O ZINC000095554896 185008227 /nfs/dbraw/zinc/00/82/27/185008227.db2.gz ZFCZNYJPBZYVQJ-UHFFFAOYSA-N 0 1 287.296 2.644 1 0 CFAFMN CN1CCN(c2nc3ccccc3n2-c2ccccc2)CC1 ZINC000038142533 174134579 /nfs/dbraw/zinc/13/45/79/174134579.db2.gz KAKYAOVIGPGMHO-UHFFFAOYSA-N 0 1 292.386 2.777 1 0 CFAFMN O=C1NC(=O)N(CCc2ccccc2)/C1=C/c1ccccc1 ZINC000040567400 174337835 /nfs/dbraw/zinc/33/78/35/174337835.db2.gz IBVCTRHXFPZWIF-DTQAZKPQSA-N 0 1 292.338 2.822 1 0 CFAFMN NC(=O)c1cccc2nc(-c3ccc(OCCF)cc3)[nH]c21 ZINC000103270625 185824098 /nfs/dbraw/zinc/82/40/98/185824098.db2.gz KBFSTBHKIJCWTL-UHFFFAOYSA-N 0 1 299.305 2.677 1 0 CFAFMN C[C@@H]1CCc2sc3[nH]c(=S)n(C)c(=O)c3c2C1 ZINC000006040888 170170709 /nfs/dbraw/zinc/17/07/09/170170709.db2.gz LKHXBFOQKPAJRO-ZCFIWIBFSA-N 0 1 266.391 2.782 1 0 CFAFMN O=C1NC(=O)N(CCc2ccccc2)/C1=C\c1ccccc1 ZINC000040764132 174397250 /nfs/dbraw/zinc/39/72/50/174397250.db2.gz IBVCTRHXFPZWIF-SSZFMOIBSA-N 0 1 292.338 2.822 1 0 CFAFMN Cc1nc(N)nc(N)c1CCCOc1ccccc1Cl ZINC000045188228 175326144 /nfs/dbraw/zinc/32/61/44/175326144.db2.gz FQFHZXHNVSTVIH-UHFFFAOYSA-N 0 1 292.770 2.614 1 0 CFAFMN CC[C@@H]1CCC2=C[C@H]3C(C(F)(F)F)=CC(=O)N[C@@H]3C=C2N1 ZINC000101113929 581093874 /nfs/dbraw/zinc/09/38/74/581093874.db2.gz CBBKASYECJYSCB-GBIKHYSHSA-N 0 1 298.308 2.576 1 0 CFAFMN CCc1c(O)cc(=O)oc1-c1ccc(OC)c(OC)c1 ZINC000006424994 170200143 /nfs/dbraw/zinc/20/01/43/170200143.db2.gz GOWOXVXKXFGFTH-UHFFFAOYSA-N 0 1 276.288 2.592 1 0 CFAFMN Cn1[nH]c(CSc2ccc(Cl)cc2)cc1=O ZINC000013140601 170535876 /nfs/dbraw/zinc/53/58/76/170535876.db2.gz FPBSAQDOGXIBNI-UHFFFAOYSA-N 0 1 254.742 2.659 3 0 CFAFMN CO[C@@H](c1cnc[nH]1)c1sccc1Br ZINC000013862253 170605092 /nfs/dbraw/zinc/60/50/92/170605092.db2.gz XVGBCLJGMXHPIV-QMMMGPOBSA-N 0 1 273.155 2.970 1 0 CFAFMN CCCN1CCCC[C@@H]1c1nc2c(cccc2C(N)=O)[nH]1 ZINC000040379638 174250399 /nfs/dbraw/zinc/25/03/99/174250399.db2.gz ZAYFJAYEEOETOQ-CYBMUJFWSA-N 0 1 286.379 2.599 1 0 CFAFMN O=C1NC(=O)/C(=C/c2ccccc2-c2ccccc2)N1 ZINC000040393424 174252209 /nfs/dbraw/zinc/25/22/09/174252209.db2.gz MZFGOXNPROZFDB-UVTDQMKNSA-N 0 1 264.284 2.534 1 0 CFAFMN C=CC(=O)Oc1cc(O)c2c(CCC)cc(=O)oc2c1 ZINC000040424510 174258495 /nfs/dbraw/zinc/25/84/95/174258495.db2.gz RSWJLDGAVZEHPD-UHFFFAOYSA-N 0 1 274.272 2.543 1 0 CFAFMN Cc1cc(-c2nccc3[nH]c(N)nc32)[nH]c1Br ZINC000045255787 175336847 /nfs/dbraw/zinc/33/68/47/175336847.db2.gz HUOCVLFPJPYQLT-UHFFFAOYSA-N 0 1 292.140 2.606 1 0 CFAFMN CCN1CCN(Cc2coc(-c3ccccc3C)n2)CC1 ZINC000072182645 176335103 /nfs/dbraw/zinc/33/51/03/176335103.db2.gz AVZQIEYALITIOB-UHFFFAOYSA-N 0 1 285.391 2.788 1 0 CFAFMN Cc1ccc(-c2nc(CNC[C@@H]3CCCO3)co2)cc1 ZINC000072185131 176335945 /nfs/dbraw/zinc/33/59/45/176335945.db2.gz QBTZHBNRGPTYEQ-HNNXBMFYSA-N 0 1 272.348 2.919 1 0 CFAFMN CC(=O)[C@H]1[C@H](c2ccc(C)cc2)c2c(C)[nH]nc2C[C@@]1(C)O ZINC000008557811 278237935 /nfs/dbraw/zinc/23/79/35/278237935.db2.gz 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292.342 2.879 1 0 CFAFMN CC[C@H]1CCC2=C[C@@H]3C(C(F)(F)F)=CC(=O)N[C@@H]3C=C2N1 ZINC000101113942 581093863 /nfs/dbraw/zinc/09/38/63/581093863.db2.gz CBBKASYECJYSCB-OPQQBVKSSA-N 0 1 298.308 2.576 1 0 CFAFMN CC[C@@H]1CCC2=C[C@H]3C(C(F)(F)F)=CC(=O)N[C@H]3C=C2N1 ZINC000195032226 581093834 /nfs/dbraw/zinc/09/38/34/581093834.db2.gz CBBKASYECJYSCB-NRUUGDAUSA-N 0 1 298.308 2.576 1 0 CFAFMN COc1ccc2oc3c(nc([C@@H]4CCC[NH2+]4)[n-]c3=O)c2c1 ZINC000084668616 178910966 /nfs/dbraw/zinc/91/09/66/178910966.db2.gz PSJHTNRKPOXZIN-JTQLQIEISA-N 0 1 285.303 2.515 1 0 CFAFMN CCO[C@@H]1OC(=O)c2[nH]cc3nc4ccccc4c-3c21 ZINC000100728964 185723671 /nfs/dbraw/zinc/72/36/71/185723671.db2.gz DCTWSQJJZYDQIU-OAHLLOKOSA-N 0 1 268.272 2.873 1 0 CFAFMN N[C@@H]1CCc2c(cccc2-c2ccccc2)CC1=O ZINC000072106014 176316225 /nfs/dbraw/zinc/31/62/25/176316225.db2.gz VDFKLQORIBTOTN-MRXNPFEDSA-N 0 1 251.329 2.739 1 0 CFAFMN CCCCCCNC(=S)[P@](=O)([O-])[C@@H]([NH3+])C(C)C ZINC000040651308 174364920 /nfs/dbraw/zinc/36/49/20/174364920.db2.gz 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