smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc(N2CCN(C(=O)Nc3snnc3C(=O)[O-])CC2)cc1 ZINC000022130401 132904047 /nfs/dbraw/zinc/90/40/47/132904047.db2.gz LCDDRYFFPQYKQB-UHFFFAOYSA-N -1 0 363.399 1.599 10 10 FDCERM O=C([O-])CN1C(=O)/C(=C2/C(=O)Nc3ccc(Cl)cc32)SC1=S ZINC000072414734 522244239 /nfs/dbraw/zinc/24/42/39/522244239.db2.gz IYONPOSDWZFTFB-KTKRTIGZSA-N -1 0 354.796 1.948 10 10 FDCERM O=C([O-])CCCNC(=O)CN1C(=O)/C(=C/c2ccco2)SC1=S ZINC000015036776 204599630 /nfs/dbraw/zinc/59/96/30/204599630.db2.gz ZDYRWFRKTOCXJE-YFHOEESVSA-N -1 0 354.409 1.462 10 10 FDCERM COc1ccc(OC)c(/C=C2/C(=O)[N-]C(=O)N(Cc3ccco3)C2=O)c1 ZINC000059534635 205281627 /nfs/dbraw/zinc/28/16/27/205281627.db2.gz BCYCGPLQJJKANW-ZROIWOOFSA-N -1 0 356.334 1.959 10 10 FDCERM C[C@@H](NC(=O)CCN1C(=O)/C(=C/c2ccco2)SC1=S)C(=O)[O-] ZINC000015038791 207539099 /nfs/dbraw/zinc/53/90/99/207539099.db2.gz MHSABZCNYLREGN-FBHKUJJOSA-N -1 0 354.409 1.460 10 10 FDCERM C[C@H](C(=O)NCCC(=O)[O-])N1C(=O)/C(=C/c2cccs2)SC1=S ZINC000015047880 207541925 /nfs/dbraw/zinc/54/19/25/207541925.db2.gz XTXMHMANEZFIQH-FBHKUJJOSA-N -1 0 370.477 1.929 10 10 FDCERM C[C@](O)(CC(=O)[O-])Cc1ccc2c(c1O)C(=O)c1cccc(O)c1C2=O ZINC000004654767 560199203 /nfs/dbraw/zinc/19/92/03/560199203.db2.gz MVEDBMGRQONWSQ-LJQANCHMSA-N -1 0 356.330 1.641 10 10 in-vitro FDCERM CN(C)c1ccc(Cn2c(=O)c3ccccc3n(CC(=O)[O-])c2=O)cc1 ZINC000073658532 208188778 /nfs/dbraw/zinc/18/87/78/208188778.db2.gz BDMZEOFVNWMWHR-UHFFFAOYSA-N -1 0 353.378 1.362 10 10 FDCERM Cc1ccccc1/C=C1\SC(=S)N(CC(=O)NCC(=O)[O-])C1=O ZINC000015036434 518706714 /nfs/dbraw/zinc/70/67/14/518706714.db2.gz UBBSBDPTZLCITL-WDZFZDKYSA-N -1 0 350.421 1.397 10 10 FDCERM Cc1cccc(/C=C2\SC(=S)N(CC(=O)NCC(=O)[O-])C2=O)c1 ZINC000016905428 211171533 /nfs/dbraw/zinc/17/15/33/211171533.db2.gz SVCHBCFXMXWWSF-WDZFZDKYSA-N -1 0 350.421 1.397 10 10 FDCERM COc1ccc(/C=C2\SC(=S)N(CC(=O)NCC(=O)[O-])C2=O)cc1 ZINC000015036382 211115650 /nfs/dbraw/zinc/11/56/50/211115650.db2.gz HBZCJEFLADLVNO-WDZFZDKYSA-N -1 0 366.420 1.097 10 10 FDCERM C[C@@H](NC(=O)[C@H](C)N1C(=O)/C(=C/c2ccccc2)SC1=S)C(=O)[O-] ZINC000015048377 211115317 /nfs/dbraw/zinc/11/53/17/211115317.db2.gz RCQVSALOMLYPPE-XIDBXINESA-N -1 0 364.448 1.866 10 10 FDCERM O=C([O-])CNC(=O)CCN1C(=O)/C(=C/c2ccccc2O)SC1=S ZINC000015038280 211114799 /nfs/dbraw/zinc/11/47/99/211114799.db2.gz AWDJCFRDBAWWAD-XFFZJAGNSA-N -1 0 366.420 1.184 10 10 FDCERM C[C@@H](C(=O)NCCC(=O)[O-])N1C(=O)/C(=C/c2cccs2)SC1=S ZINC000015047877 211114402 /nfs/dbraw/zinc/11/44/02/211114402.db2.gz XTXMHMANEZFIQH-LRUQUBRESA-N -1 0 370.477 1.929 10 10 FDCERM C[C@@H](C(=O)NCC(=O)[O-])N1C(=O)/C(=C/c2cccs2)SC1=S ZINC000015047715 211115088 /nfs/dbraw/zinc/11/50/88/211115088.db2.gz BSLHTZLTSDEELY-VYVBZAQUSA-N -1 0 356.450 1.539 10 10 FDCERM Cc1ccccc1/C=C1\SC(=S)N(CCC(=O)NCC(=O)[O-])C1=O ZINC000015038307 211114919 /nfs/dbraw/zinc/11/49/19/211114919.db2.gz WIIHWIXURRUNCX-WQLSENKSSA-N -1 0 364.448 1.787 10 10 FDCERM CCCC[C@@H](NS(=O)(=O)C[C@@]12CC[C@@H](C(=O)C1=O)C2(C)C)C(=O)[O-] ZINC000256477430 528856768 /nfs/dbraw/zinc/85/67/68/528856768.db2.gz UNFUZRFLIVWVRD-USBNGQNGSA-N -1 0 359.444 1.124 10 10 FDCERM Cc1ccc(/C=C2\SC(=S)N(CC(=O)NCC(=O)[O-])C2=O)cc1 ZINC000019891153 211259751 /nfs/dbraw/zinc/25/97/51/211259751.db2.gz YHGHMNIANMRGJE-WDZFZDKYSA-N -1 0 350.421 1.397 10 10 FDCERM C[C@H](NC(=O)CN1C(=O)/C(=C/c2cccs2)SC1=S)C(=O)[O-] ZINC000015036842 211115025 /nfs/dbraw/zinc/11/50/25/211115025.db2.gz PNMCRDBAJYANPS-VYVBZAQUSA-N -1 0 356.450 1.539 10 10 FDCERM Cc1cccc(/C=C2\SC(=S)N(CC(=O)NCCC(=O)[O-])C2=O)c1 ZINC000016921703 211171609 /nfs/dbraw/zinc/17/16/09/211171609.db2.gz GQVRBRMEVILXJT-WQLSENKSSA-N -1 0 364.448 1.787 10 10 FDCERM Cc1ccccc1/C=C1\SC(=S)N([C@H](C)C(=O)NCC(=O)[O-])C1=O ZINC000015047771 211115209 /nfs/dbraw/zinc/11/52/09/211115209.db2.gz PWDQFKZXIDMDDA-VPMLRQHESA-N -1 0 364.448 1.786 10 10 FDCERM O=C([O-])CCNC(=O)CN1C(=O)/C(=C/c2cccc(F)c2)SC1=S ZINC000016922180 211172125 /nfs/dbraw/zinc/17/21/25/211172125.db2.gz LCXDJFQPZVZJBS-XFFZJAGNSA-N -1 0 368.411 1.618 10 10 FDCERM C[C@H](C(=O)NCC(=O)[O-])N1C(=O)/C(=C/c2ccccc2F)SC1=S ZINC000015047787 211115313 /nfs/dbraw/zinc/11/53/13/211115313.db2.gz SVZXGMCXXJMAER-QKNMJKLUSA-N -1 0 368.411 1.616 10 10 FDCERM C[C@@H](C(=O)NCC(=O)[O-])N1C(=O)/C(=C/c2ccccc2F)SC1=S ZINC000015047783 211114826 /nfs/dbraw/zinc/11/48/26/211114826.db2.gz SVZXGMCXXJMAER-OITNDJBGSA-N -1 0 368.411 1.616 10 10 FDCERM C[C@@H](NC(=O)CN1C(=O)/C(=C/c2ccc(F)cc2)SC1=S)C(=O)[O-] ZINC000015036831 211114492 /nfs/dbraw/zinc/11/44/92/211114492.db2.gz UYOKUIKWNOFNQH-QKNMJKLUSA-N -1 0 368.411 1.616 10 10 FDCERM CCCC[C@H](NS(=O)(=O)C[C@]12CC[C@H](C(=O)C1=O)C2(C)C)C(=O)[O-] ZINC000006756998 210696132 /nfs/dbraw/zinc/69/61/32/210696132.db2.gz UNFUZRFLIVWVRD-OHUAYANFSA-N -1 0 359.444 1.124 10 10 FDCERM Cc1ccc(/C=C2\SC(=S)N(CCC(=O)NCC(=O)[O-])C2=O)cc1 ZINC000035655964 220792047 /nfs/dbraw/zinc/79/20/47/220792047.db2.gz UJYCQLNBKDUCPG-WQLSENKSSA-N -1 0 364.448 1.787 10 10 FDCERM C[C@@H](C(=O)NCC(=O)[O-])N1C(=O)/C(=C/c2cccc(O)c2)SC1=S ZINC000015047812 220142138 /nfs/dbraw/zinc/14/21/38/220142138.db2.gz QNEKXTOZLKYPBJ-OITNDJBGSA-N -1 0 366.420 1.183 10 10 FDCERM O=C([O-])CCCNC(=O)CN1C(=O)/C(=C/c2cccs2)SC1=S ZINC000015036714 220142205 /nfs/dbraw/zinc/14/22/05/220142205.db2.gz ANZMUPJPRYQCGC-YFHOEESVSA-N -1 0 370.477 1.930 10 10 FDCERM O=C([O-])CNC(=O)CCCN1C(=O)/C(=C/c2ccco2)SC1=S ZINC000015040280 220142879 /nfs/dbraw/zinc/14/28/79/220142879.db2.gz BSQWUQTVSCORFE-YFHOEESVSA-N -1 0 354.409 1.462 10 10 FDCERM O=C([O-])c1cccc(-c2ccc(C=C3C(=O)NC(=S)NC3=O)o2)c1O ZINC000040955370 519645068 /nfs/dbraw/zinc/64/50/68/519645068.db2.gz ZAIWQKCVNRDKLM-UHFFFAOYSA-N -1 0 358.331 1.265 10 10 FDCERM COc1ccc(N2CCN(C(=O)[C@H]3[C@H]4CC[C@H](O4)[C@@H]3C(=O)[O-])CC2)cc1 ZINC000040488447 519643767 /nfs/dbraw/zinc/64/37/67/519643767.db2.gz HHRGLDRSVWUKKB-QZWWFDLISA-N -1 0 360.410 1.222 10 10 FDCERM C[C@@H](C(=O)NCC(=O)[O-])N1C(=O)/C(=C/c2ccccc2)SC1=S ZINC000015047663 220143095 /nfs/dbraw/zinc/14/30/95/220143095.db2.gz JPDVAATWCVXIMF-MKVDPYIPSA-N -1 0 350.421 1.477 10 10 FDCERM O=C([O-])CCNC(=O)CCN1C(=O)/C(=C/c2ccco2)SC1=S ZINC000015038402 220142456 /nfs/dbraw/zinc/14/24/56/220142456.db2.gz PKAZWCNTNBPZAD-NTMALXAHSA-N -1 0 354.409 1.462 10 10 FDCERM C[C@@H](C(=O)NCC(=O)[O-])N1C(=O)/C(=C/c2ccc(O)cc2)SC1=S ZINC000015047668 220142491 /nfs/dbraw/zinc/14/24/91/220142491.db2.gz ZVOBNWPKKRXUQE-OITNDJBGSA-N -1 0 366.420 1.183 10 10 FDCERM O=C([O-])CCOc1ccc(/C=C2\SC(=S)N(CCO)C2=O)cc1 ZINC000016937936 220196800 /nfs/dbraw/zinc/19/68/00/220196800.db2.gz ZIPONIRGNBODBO-XFXZXTDPSA-N -1 0 353.421 1.734 10 10 FDCERM C[C@H](C(=O)NCC(=O)[O-])N1C(=O)/C(=C/c2ccccc2)SC1=S ZINC000015047666 220142932 /nfs/dbraw/zinc/14/29/32/220142932.db2.gz JPDVAATWCVXIMF-MDXIRLPMSA-N -1 0 350.421 1.477 10 10 FDCERM COc1ccc(CN2C(=O)[N-]C(=O)/C(=C/c3ccc(O)c(O)c3)C2=O)cc1 ZINC000008565464 263355743 /nfs/dbraw/zinc/35/57/43/263355743.db2.gz XKSSOQOSZIEVSV-ZSOIEALJSA-N -1 0 368.345 1.768 10 10 FDCERM CCc1cc(OCC(=O)[O-])nc(N2CCN(c3ccc(OC)cc3)CC2)n1 ZINC000073710250 536157406 /nfs/dbraw/zinc/15/74/06/536157406.db2.gz MZDXOKMKRYDDKL-UHFFFAOYSA-N -1 0 372.425 1.838 10 10 FDCERM C[C@H](NC(=O)CN1C(=O)/C(=C/c2ccc(F)cc2)SC1=S)C(=O)[O-] ZINC000015036834 204599583 /nfs/dbraw/zinc/59/95/83/204599583.db2.gz UYOKUIKWNOFNQH-OITNDJBGSA-N -1 0 368.411 1.616 10 10 FDCERM COc1ccc(N2CCN(c3nc(C)cc(OCC(=O)[O-])n3)CC2)cc1 ZINC000073710246 536701859 /nfs/dbraw/zinc/70/18/59/536701859.db2.gz AHQUZANGQYXUHG-UHFFFAOYSA-N -1 0 358.398 1.584 10 10 FDCERM C[C@]1(O)C[C@H](O)Cc2cc3c(c(O)c21)C(=O)c1c(O)cc([O-])cc1C3=O ZINC000004654700 560199032 /nfs/dbraw/zinc/19/90/32/560199032.db2.gz WBICYHCOBLVBMM-HOGDKLEQSA-N -1 0 356.330 1.093 10 10 in-vitro FDCERM Cc1nnc([C@H]2CN(Cc3cc(Cl)cc([N+](=O)[O-])c3[O-])CCO2)[nH]1 ZINC000180108324 525663868 /nfs/dbraw/zinc/66/38/68/525663868.db2.gz CZZXANOUQXHCFV-GFCCVEGCSA-N -1 0 353.766 1.954 10 10 FDCERM O=C([O-])CCNC(=O)CCN1C(=O)/C(=C/c2ccccc2)SC1=S ZINC000035655934 204997270 /nfs/dbraw/zinc/99/72/70/204997270.db2.gz NGLFJWCELJPIKS-BENRWUELSA-N -1 0 364.448 1.869 10 10 FDCERM Cc1nnc([C@@H]2CN(Cc3cc(Cl)cc([N+](=O)[O-])c3[O-])CCO2)[nH]1 ZINC000180108307 525663837 /nfs/dbraw/zinc/66/38/37/525663837.db2.gz CZZXANOUQXHCFV-LBPRGKRZSA-N -1 0 353.766 1.954 10 10 FDCERM C[C@@]1(O)C[C@@H](O)Cc2cc3c(c(O)c21)C(=O)c1c(O)cc([O-])cc1C3=O ZINC000004654703 560199087 /nfs/dbraw/zinc/19/90/87/560199087.db2.gz WBICYHCOBLVBMM-ZRNGKTOUSA-N -1 0 356.330 1.093 10 10 in-vitro FDCERM C[C@@]1(O)C[C@H](O)Cc2cc3c(c(O)c21)C(=O)c1c(O)cc([O-])cc1C3=O ZINC000004654701 560199123 /nfs/dbraw/zinc/19/91/23/560199123.db2.gz WBICYHCOBLVBMM-AYLIAGHASA-N -1 0 356.330 1.093 10 10 in-vitro FDCERM O=C([O-])CNC(=O)CCN1C(=O)/C(=C/c2ccccc2F)SC1=S ZINC000015038310 207538787 /nfs/dbraw/zinc/53/87/87/207538787.db2.gz KBTAEIIIOSPMSE-XFFZJAGNSA-N -1 0 368.411 1.618 10 10 FDCERM C[C@@H](C(=O)NCCCC(=O)[O-])N1C(=O)/C(=C/c2ccco2)SC1=S ZINC000015048342 207541184 /nfs/dbraw/zinc/54/11/84/207541184.db2.gz QZZUVKPSXLUHPE-ANHFWZFOSA-N -1 0 368.436 1.850 10 10 FDCERM O=C([O-])CNC(=O)CN1C(=O)/C(=C/c2ccc(F)cc2)SC1=S ZINC000015036394 207538520 /nfs/dbraw/zinc/53/85/20/207538520.db2.gz RWKVOGPWWRSVGT-YHYXMXQVSA-N -1 0 354.384 1.228 10 10 FDCERM Cc1ccccc1/C=C1\SC(=S)N(CC(=O)N[C@H](C)C(=O)[O-])C1=O ZINC000015036918 207539431 /nfs/dbraw/zinc/53/94/31/207539431.db2.gz OJYWISIVVNKFRH-VPMLRQHESA-N -1 0 364.448 1.786 10 10 FDCERM COc1cc(/C=C2\SC(=S)N(NC(C)=O)C2=O)cc([N+](=O)[O-])c1[O-] ZINC000040867522 208272328 /nfs/dbraw/zinc/27/23/28/208272328.db2.gz FEFXFQJGGKXAJH-YHYXMXQVSA-N -1 0 369.380 1.561 10 10 FDCERM Cc1ccc(/C=C2\SC(=S)N(CC(=O)NCCC(=O)[O-])C2=O)o1 ZINC000016922400 207600542 /nfs/dbraw/zinc/60/05/42/207600542.db2.gz KNCROXOCWWDYNR-POHAHGRESA-N -1 0 354.409 1.380 10 10 FDCERM C[C@H](C(=O)NCC(=O)[O-])N1C(=O)/C(=C/c2cccc(O)c2)SC1=S ZINC000015047815 211115143 /nfs/dbraw/zinc/11/51/43/211115143.db2.gz QNEKXTOZLKYPBJ-QKNMJKLUSA-N -1 0 366.420 1.183 10 10 FDCERM C[C@@H](NC(=O)[C@@H](C)N1C(=O)/C(=C/c2ccccc2)SC1=S)C(=O)[O-] ZINC000015048372 211115039 /nfs/dbraw/zinc/11/50/39/211115039.db2.gz RCQVSALOMLYPPE-BKIHHRGRSA-N -1 0 364.448 1.866 10 10 FDCERM O=C([O-])CNC(=O)CCN1C(=O)/C(=C/c2ccc(O)cc2)SC1=S ZINC000015038259 211114911 /nfs/dbraw/zinc/11/49/11/211114911.db2.gz VMCQFHUXZPIBRX-XFFZJAGNSA-N -1 0 366.420 1.184 10 10 FDCERM COc1ccccc1/C=C1\SC(=S)N(CC(=O)NCC(=O)[O-])C1=O ZINC000015036421 211114429 /nfs/dbraw/zinc/11/44/29/211114429.db2.gz XHOHXBPNHFNRCP-WDZFZDKYSA-N -1 0 366.420 1.097 10 10 FDCERM CN(C)c1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)NCC(=O)[O-])cc1 ZINC000001652501 210364538 /nfs/dbraw/zinc/36/45/38/210364538.db2.gz XOCOOJZYVKKURB-ATVHPVEESA-N -1 0 367.405 1.724 10 10 FDCERM C[C@@H](NC(=O)c1ccc(/C=C2/SC(=S)N(C)C2=O)cc1)C(=O)[O-] ZINC000027533045 519179184 /nfs/dbraw/zinc/17/91/84/519179184.db2.gz PLHQEGAFNZTLJT-XAPLUZPNSA-N -1 0 350.421 1.721 10 10 FDCERM C[C@H](NC(=O)CN1C(=O)/C(=C/c2ccccc2O)SC1=S)C(=O)[O-] ZINC000015036849 211115362 /nfs/dbraw/zinc/11/53/62/211115362.db2.gz VETCABSKQGZVLM-OITNDJBGSA-N -1 0 366.420 1.183 10 10 FDCERM COc1ccc(N2CCN(c3nc(C)c(C)c(OCC(=O)[O-])n3)CC2)cc1 ZINC000073710300 536701884 /nfs/dbraw/zinc/70/18/84/536701884.db2.gz ZCCWXNJYNHHGET-UHFFFAOYSA-N -1 0 372.425 1.892 10 10 FDCERM C[C@@H](NC(=O)CN1C(=O)/C(=C/c2ccccc2F)SC1=S)C(=O)[O-] ZINC000015036944 211115407 /nfs/dbraw/zinc/11/54/07/211115407.db2.gz YVZNTGOKJBOSCH-QKNMJKLUSA-N -1 0 368.411 1.616 10 10 FDCERM C[C@@H](NC(=O)CN1C(=O)/C(=C/c2ccc(O)cc2)SC1=S)C(=O)[O-] ZINC000015036796 211114419 /nfs/dbraw/zinc/11/44/19/211114419.db2.gz SCYQAJNXGKRPNY-QKNMJKLUSA-N -1 0 366.420 1.183 10 10 FDCERM C[C@@H](C(=O)NCCC(=O)[O-])N1C(=O)/C(=C/c2ccccc2)SC1=S ZINC000015047829 211115133 /nfs/dbraw/zinc/11/51/33/211115133.db2.gz BCIGAYRFUMYEOU-JMZICWNOSA-N -1 0 364.448 1.867 10 10 FDCERM C[C@H](NC(=O)[C@H](C)N1C(=O)/C(=C/c2ccco2)SC1=S)C(=O)[O-] ZINC000015048672 211114759 /nfs/dbraw/zinc/11/47/59/211114759.db2.gz HNMHVEMYWPFHIE-HWRJELQWSA-N -1 0 354.409 1.459 10 10 FDCERM C[C@H](C(=O)NCCCC(=O)[O-])N1C(=O)/C(=C/c2ccco2)SC1=S ZINC000015048345 211114581 /nfs/dbraw/zinc/11/45/81/211114581.db2.gz QZZUVKPSXLUHPE-LZUGORFDSA-N -1 0 368.436 1.850 10 10 FDCERM C[C@H](NC(=O)CN1C(=O)/C(=C/c2cccc(O)c2)SC1=S)C(=O)[O-] ZINC000015036981 211115548 /nfs/dbraw/zinc/11/55/48/211115548.db2.gz WZYZYVJAPNCFHO-OITNDJBGSA-N -1 0 366.420 1.183 10 10 FDCERM O=C([O-])[C@H](Cc1ccc(O)c(O)c1)OC(=O)/C=C\c1ccc(O)c(O)c1 ZINC000005784598 210640881 /nfs/dbraw/zinc/64/08/81/210640881.db2.gz DOUMFZQKYFQNTF-UYZDIKGJSA-N -1 0 360.318 1.761 10 10 biogenic,in-vitro FDCERM CN(C)c1ncc(/C=C2\C(=O)[N-]C(=O)N(c3cccc(F)c3)C2=O)cn1 ZINC000001439795 132382032 /nfs/dbraw/zinc/38/20/32/132382032.db2.gz AFHASZBUXGWVME-AWNIVKPZSA-N -1 0 355.329 1.348 10 10 FDCERM CCCC[C@@H](NS(=O)(=O)C[C@]12CC[C@H](C(=O)C1=O)C2(C)C)C(=O)[O-] ZINC000006757055 518384871 /nfs/dbraw/zinc/38/48/71/518384871.db2.gz 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