smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COC(=O)[C@]([N-]c1nc2ccc(C([O-])(C(F)(F)F)C(F)(F)F)cc2s1)(NC(C)=O)C(F)(F)F ZINC000002318595 552093304 /nfs/dbraw/zinc/09/33/04/552093304.db2.gz ISYIXABXAGNFTK-CYBMUJFWSA-N -2 0 513.338 3.588 50 30 KHEARL COC(=O)[C@@]([N-]c1nc2ccc(C([O-])(C(F)(F)F)C(F)(F)F)cc2s1)(NC(C)=O)C(F)(F)F ZINC000002318596 552093286 /nfs/dbraw/zinc/09/32/86/552093286.db2.gz ISYIXABXAGNFTK-ZDUSSCGKSA-N -2 0 513.338 3.588 50 30 KHEARL C=C1CC[C@@H]2[C@](C)(COC(=O)CCC(=O)[O-])[C@H](OC(=O)CCC(=O)[O-])CC[C@@]2(C)[C@@H]1/C=C/C1=CCOC1=O ZINC000004273374 552455386 /nfs/dbraw/zinc/45/53/86/552455386.db2.gz YTHKMAIVPFVDNU-GPTWTFMPSA-N -2 0 532.586 3.599 50 30 biogenic,in-vitro KHEARL CC(=O)[N-]S(=O)(=O)c1ccc(NC(=O)c2ccccc2[N-]S(=O)(=O)c2ccc(Br)s2)cc1 ZINC000006055680 552520865 /nfs/dbraw/zinc/52/08/65/552520865.db2.gz FVSLPZIMYIGLIP-UHFFFAOYSA-N -2 0 558.457 3.773 50 30 KHEARL COc1cc([N-]S(=O)(=O)c2ccc(N=NC(C(=O)c3ccccc3)=C([O-])c3ccccc3)cc2)nc(OC)n1 ZINC000008398480 552999145 /nfs/dbraw/zinc/99/91/45/552999145.db2.gz RIBVZCRFXYFAIJ-UHFFFAOYSA-N -2 0 545.577 3.828 50 30 KHEARL COc1cc(/C=C2\S/C(=N/c3cccc(C(=O)[O-])c3)N(C)C2=O)c(Br)cc1OCC(=O)[O-] ZINC000008399658 553001750 /nfs/dbraw/zinc/00/17/50/553001750.db2.gz OLXVVYWDNDIVJY-SYNHURBPSA-N -2 0 521.345 3.853 50 30 KHEARL Cc1ccc(S(=O)(=O)[N-]C(=O)C(=NNc2cccc([N+](=O)[O-])c2)C(=O)[N-]S(=O)(=O)c2ccc(C)cc2)cc1 ZINC000008694651 553120357 /nfs/dbraw/zinc/12/03/57/553120357.db2.gz MCEUNCDHFAMRRW-UHFFFAOYSA-N -2 0 559.582 3.670 50 30 KHEARL C=C1CC[C@H]2[C@](C)(COC(=O)CCC(=O)[O-])[C@H](OC(=O)CCC(=O)[O-])CC[C@@]2(C)[C@H]1/C=C/C1=CCOC1=O ZINC000008951891 553193838 /nfs/dbraw/zinc/19/38/38/553193838.db2.gz YTHKMAIVPFVDNU-SUQITUIESA-N -2 0 532.586 3.599 50 30 biogenic KHEARL C=C1CC[C@@H]2[C@](C)(COC(=O)CCC(=O)[O-])[C@H](OC(=O)CCC(=O)[O-])CC[C@@]2(C)[C@H]1/C=C/C1=CCOC1=O ZINC000012867941 553423855 /nfs/dbraw/zinc/42/38/55/553423855.db2.gz YTHKMAIVPFVDNU-QOIMFOTNSA-N -2 0 532.586 3.599 50 30 biogenic KHEARL C=C1CC[C@H]2[C@](C)(COC(=O)CCC(=O)[O-])[C@H](OC(=O)CCC(=O)[O-])CC[C@@]2(C)[C@@H]1/C=C/C1=CCOC1=O ZINC000012867955 553423788 /nfs/dbraw/zinc/42/37/88/553423788.db2.gz YTHKMAIVPFVDNU-AQRWSDOLSA-N -2 0 532.586 3.599 50 30 biogenic KHEARL C=C1CC[C@@H]2[C@](C)(COC(=O)CCC(=O)[O-])[C@H](OC(=O)CCC(=O)[O-])CC[C@]2(C)[C@H]1/C=C/C1=CCOC1=O ZINC000015955478 553546312 /nfs/dbraw/zinc/54/63/12/553546312.db2.gz YTHKMAIVPFVDNU-NYIMWRHFSA-N -2 0 532.586 3.599 50 30 KHEARL Cc1cc(C)nc([N-]S(=O)(=O)c2ccc(NC(=O)CSc3nc(-c4ccccc4)c(C#N)c(=O)[n-]3)cc2)n1 ZINC000017357259 553594472 /nfs/dbraw/zinc/59/44/72/553594472.db2.gz IUJPONXESIYPRV-UHFFFAOYSA-N -2 0 547.622 3.659 50 30 KHEARL CC(=O)[N-]S(=O)(=O)c1ccc(-c2ccc(C=C3C(=O)[N-]N(c4cccc(Br)c4)C3=O)o2)cc1 ZINC000033355640 553935738 /nfs/dbraw/zinc/93/57/38/553935738.db2.gz BIDRLHZIDPNAFX-UNOMPAQXSA-N -2 0 530.356 3.836 50 30 KHEARL C=C1CC[C@@H]2[C@](C)(COC(=O)CCC(=O)[O-])[C@H](OC(=O)CCC(=O)[O-])CC[C@]2(C)[C@@H]1/C=C/C1=CCOC1=O ZINC000043742899 554299055 /nfs/dbraw/zinc/29/90/55/554299055.db2.gz YTHKMAIVPFVDNU-AVRILHOKSA-N -2 0 532.586 3.599 50 30 KHEARL CCOC(=O)[N-]C([N-]c1ncn(C([N-]C(=O)OCC)(C(F)(F)F)C(F)(F)F)n1)(C(F)(F)F)C(F)(F)F ZINC000073370877 553653577 /nfs/dbraw/zinc/65/35/77/553653577.db2.gz SZSPUNYSEQSZTI-UHFFFAOYSA-N -3 0 558.280 3.781 50 30 KHEARL Cc1c(CN(CC(=O)[O-])CC(=O)[O-])c(O)c(C(C)C)cc1C1(c2cc(C(C)C)c(O)c(CN(CC(=O)[O-])CC(=O)[O-])c2C)OS(=O)(=O)c2ccccc21 ZINC000095738315 553711257 /nfs/dbraw/zinc/71/12/57/553711257.db2.gz KIHCHVIVBXSLBU-UHFFFAOYSA-N -4 0 756.827 3.915 50 30 KHEARL CC(=O)[N-]S(=O)(=O)c1ccc(NC(=O)c2ccc(C(=O)Nc3ccc(S(=O)(=O)[N-]C(C)=O)cc3)cc2)cc1 ZINC000097940318 553764562 /nfs/dbraw/zinc/76/45/62/553764562.db2.gz JCTPTAVDHVJTPQ-UHFFFAOYSA-N -2 0 558.594 3.521 50 30 KHEARL [O-]c1c(I)cc(I)cc1C=Nn1c(=S)[n-]nc1-c1ccco1 ZINC000097966943 553912411 /nfs/dbraw/zinc/91/24/11/553912411.db2.gz GPJIJPNYYVBQKI-OMCISZLKSA-N -2 0 538.108 3.998 50 30 KHEARL Nc1ccc(S(=O)(=O)[N-]C(=O)C(C(=O)[N-]S(=O)(=O)c2ccc(N)cc2)C23CC4CC(CC(C4)C2)C3)cc1 ZINC000097986446 554024310 /nfs/dbraw/zinc/02/43/10/554024310.db2.gz LISALDUTGOXRLR-UHFFFAOYSA-N -2 0 546.671 3.674 50 30 KHEARL N#Cc1c(=O)[n-]c(SCC(=O)Nc2ccc(S(=O)(=O)[N-]c3nccs3)cc2)nc1-c1ccccc1 ZINC000097995358 554034181 /nfs/dbraw/zinc/03/41/81/554034181.db2.gz RYGCQQFJTNJEIY-UHFFFAOYSA-N -2 0 524.609 3.709 50 30 KHEARL O=C([O-])C(F)(F)C(F)(F)N1C(F)(F)C(F)(F)N(C(F)(F)C(F)(F)C(=O)[O-])C(F)(F)C1(F)F ZINC000100045695 554193497 /nfs/dbraw/zinc/19/34/97/554193497.db2.gz ATEOLKSFBUQJLT-UHFFFAOYSA-N -2 0 518.104 3.601 50 30 KHEARL C/N=C1\S/C(=C\c2cc(OC)c(OCC(=O)[O-])cc2Br)C(=O)N1c1cccc(C(=O)[O-])c1 ZINC000100322112 554306451 /nfs/dbraw/zinc/30/64/51/554306451.db2.gz RZXUOQVIVCMFHZ-RWLASWSJSA-N -2 0 521.345 3.726 50 30 KHEARL O=C([N-]CCCCCCO)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)[N-]CCCCCCO ZINC000102055246 554872657 /nfs/dbraw/zinc/87/26/57/554872657.db2.gz HFEGGNWKSZKFFP-UHFFFAOYSA-N -2 0 538.423 3.501 50 30 KHEARL COc1cc(/C=C2/S/C(=N/c3cccc(C(=O)[O-])c3)N(C)C2=O)c(Br)cc1OCC(=O)[O-] ZINC000103533428 555433721 /nfs/dbraw/zinc/43/37/21/555433721.db2.gz OLXVVYWDNDIVJY-MVIWDNCLSA-N -2 0 521.345 3.853 50 30 KHEARL O=C([N-]Cc1cc2c(cc1C[N-]C(=O)C(F)(F)F)OCCOCCOc1cc(C[N-]C(=O)C(F)(F)F)c(C[N-]C(=O)C(F)(F)F)cc1OCCOCCO2)C(F)(F)F ZINC000150654541 571526464 /nfs/dbraw/zinc/52/64/64/571526464.db2.gz NCZVCZSKAJHXCX-UHFFFAOYSA-N -4 0 860.602 3.663 50 30 KHEARL C=C1CC[C@@H]2[C@](C)(COC(=O)CCC(=O)[O-])[C@@H](OC(=O)CCC(=O)[O-])CC[C@@]2(C)[C@@H]1/C=C/C1=CCOC1=O ZINC000226553435 1066860308 /nfs/dbraw/zinc/86/03/08/1066860308.db2.gz YTHKMAIVPFVDNU-WPWLGPENSA-N -2 0 532.586 3.599 50 30 KHEARL CO[C@H]1C=CO[C@@]2(C)Oc3c(c4c(c([O-])c3C)C(=O)C(=C(N3CCC(C(=O)[O-])CC3)C4=O)NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](O)[C@@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@@H]1C)C2=O ZINC000245226346 572203649 /nfs/dbraw/zinc/20/36/49/572203649.db2.gz RXODNEDNDFLDSP-VDCRZBBKSA-N -2 0 822.905 3.755 50 30 KHEARL COc1cc(/C=C2\SC(=Nc3cccc(C(=O)[O-])c3)N(C)C2=O)c(Br)cc1OCC(=O)[O-] ZINC000252623187 572269884 /nfs/dbraw/zinc/26/98/84/572269884.db2.gz OLXVVYWDNDIVJY-QESTWLPBSA-N -2 0 521.345 3.853 50 30 KHEARL COc1cc(/C=C2/SC(=Nc3cccc(C(=O)[O-])c3)N(C)C2=O)c(Br)cc1OCC(=O)[O-] ZINC000252623188 572269909 /nfs/dbraw/zinc/26/99/09/572269909.db2.gz OLXVVYWDNDIVJY-ZRHWXDTDSA-N -2 0 521.345 3.853 50 30 KHEARL C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@H]2OC(=O)CCC(=O)N[C@H](CCC(=O)[O-])C(=O)[O-] ZINC000253499858 572293896 /nfs/dbraw/zinc/29/38/96/572293896.db2.gz PUKMCTZYHAKDEA-MXAXITQVSA-N -2 0 517.619 3.645 50 30 KHEARL C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2OC(=O)CCC(=O)N[C@H](CCC(=O)[O-])C(=O)[O-] ZINC000253499859 572293927 /nfs/dbraw/zinc/29/39/27/572293927.db2.gz PUKMCTZYHAKDEA-OKHBVBCCSA-N -2 0 517.619 3.645 50 30 KHEARL C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@H]2OC(=O)CCC(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-] ZINC000253499860 572293897 /nfs/dbraw/zinc/29/38/97/572293897.db2.gz PUKMCTZYHAKDEA-OPAMQPAHSA-N -2 0 517.619 3.645 50 30 KHEARL O=C([O-])COc1ccccc1CN=Nc1ccc([N+](=O)[O-])cc1S(=O)(=O)[N-]c1ccc(Cl)cc1 ZINC000253986861 1066843105 /nfs/dbraw/zinc/84/31/05/1066843105.db2.gz JOCPHPQXXPFPSK-UHFFFAOYSA-N -2 0 504.908 3.958 50 30 KHEARL CCOc1ccc(CN=Nc2ccc(S(=O)(=O)[N-]c3ccccc3C(=O)[O-])cc2[N+](=O)[O-])cc1OC ZINC000253986939 1066843003 /nfs/dbraw/zinc/84/30/03/1066843003.db2.gz PTPFJIISVDSMKY-UHFFFAOYSA-N -2 0 514.516 3.947 50 30 KHEARL CCOc1cccc(CN=Nc2ccc(S(=O)(=O)[N-]c3ccccc3C(=O)[O-])cc2[N+](=O)[O-])c1O ZINC000254036095 1066843036 /nfs/dbraw/zinc/84/30/36/1066843036.db2.gz YNLSHXXLIGTJNZ-UHFFFAOYSA-N -2 0 500.489 3.644 50 30 KHEARL COc1ccc(C(C)N=Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)[N-]c2ccccc2C(=O)[O-])c(OC)c1 ZINC000254047099 1066843139 /nfs/dbraw/zinc/84/31/39/1066843139.db2.gz KGXVFKLVFKBFRR-UHFFFAOYSA-N -2 0 514.516 3.947 50 30 KHEARL CC(=O)Nc1cccc(C(C)N=Nc2ccc(S(=O)(=O)[N-]c3ccccc3C(=O)[O-])cc2[N+](=O)[O-])c1 ZINC000254432587 1066845849 /nfs/dbraw/zinc/84/58/49/1066845849.db2.gz RCPXTMJATMJAEE-UHFFFAOYSA-N -2 0 511.516 3.888 50 30 KHEARL COc1ccc(CN=Nc2ccc(S(=O)(=O)[N-]c3ccccc3C(=O)[O-])cc2[N+](=O)[O-])c(OC)c1OC ZINC000254489516 1066847012 /nfs/dbraw/zinc/84/70/12/1066847012.db2.gz XAUHXNNARKWGMV-UHFFFAOYSA-N -2 0 530.515 3.566 50 30 KHEARL COCCn1c(C)cc(CN=Nc2ccc(S(=O)(=O)[N-]c3ccccc3C(=O)[O-])cc2[N+](=O)[O-])c1C ZINC000254546380 1066848094 /nfs/dbraw/zinc/84/80/94/1066848094.db2.gz SOMHQZVSPLMBJT-UHFFFAOYSA-N -2 0 515.548 3.605 50 30 KHEARL COc1cccc(CN=Nc2ccc(S(=O)(=O)[N-]c3ccccc3C(=O)[O-])cc2[N+](=O)[O-])c1OC ZINC000254745475 1066850955 /nfs/dbraw/zinc/85/09/55/1066850955.db2.gz WDRRONCTEQNULD-UHFFFAOYSA-N -2 0 500.489 3.557 50 30 KHEARL COCCn1c(C)cc(CN=Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)[N-]c2ccccc2C(=O)[O-])c1C ZINC000254748945 1066851486 /nfs/dbraw/zinc/85/14/86/1066851486.db2.gz GZIPKXXZJCNBAO-UHFFFAOYSA-N -2 0 515.548 3.605 50 30 KHEARL COc1cc(OC)c(OC)cc1CN=Nc1ccc([N+](=O)[O-])cc1S(=O)(=O)[N-]c1ccccc1C(=O)[O-] ZINC000254849908 1066853705 /nfs/dbraw/zinc/85/37/05/1066853705.db2.gz TXXKETIGJASKBB-UHFFFAOYSA-N -2 0 530.515 3.566 50 30 KHEARL COc1ccc(CN=Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)[N-]c2ccccc2C(=O)[O-])c(OC)c1OC ZINC000263632598 1066492869 /nfs/dbraw/zinc/49/28/69/1066492869.db2.gz WQUFPPMMCWUHMD-UHFFFAOYSA-N -2 0 530.515 3.566 50 30 KHEARL COc1cc(OC)c(Cl)c2c1C(=O)[C@@]1(O2)C(=O)C=C(Nc2cc(C(=O)[O-])cc(C(=O)[O-])c2)C[C@H]1C ZINC000524731827 1066204591 /nfs/dbraw/zinc/20/45/91/1066204591.db2.gz LYXYGCHKISKBSI-ZZDSUILFSA-N -2 0 501.875 3.672 50 30 KHEARL COC(=O)C[C@H](c1ccc(-c2ccc(C(=O)[O-])cc2)o1)c1c2c(ccc1[O-])C(=O)/C(=C/N1CCOCC1)O2 ZINC000604405430 1066508250 /nfs/dbraw/zinc/50/82/50/1066508250.db2.gz SRHRXGLISSRKQB-IQJJTXKVSA-N -2 0 519.506 3.794 50 30 KHEARL COC(=O)C[C@@H](c1ccc(-c2ccc(C(=O)[O-])cc2)o1)c1c2c(ccc1[O-])C(=O)/C(=C/N1CCOCC1)O2 ZINC000604405432 1066508201 /nfs/dbraw/zinc/50/82/01/1066508201.db2.gz SRHRXGLISSRKQB-MIDMBNTASA-N -2 0 519.506 3.794 50 30 KHEARL CC(=O)c1c2c(c([O-])c(C)c1O)[C@]1(C)C(=CC(=O)C(=C(C)Nc3ccc4[nH]c(CCCC(=O)[O-])nc4c3)C1=O)O2 ZINC000828512129 1066536857 /nfs/dbraw/zinc/53/68/57/1066536857.db2.gz FGBHYSPWSBWXCP-IODSTIJBSA-N -2 0 545.548 3.964 50 30 KHEARL CC(=O)c1c2c(c([O-])c(C)c1O)[C@]1(C)C(=CC(=O)C(=C(C)Nc3ccc4[nH]c(CCC(=O)[O-])nc4c3)C1=O)O2 ZINC000828514278 1066536959 /nfs/dbraw/zinc/53/69/59/1066536959.db2.gz YZBARSLCCJRCQC-ODVIPSCOSA-N -2 0 531.521 3.574 50 30 KHEARL CC(=O)c1c2c(c([O-])c(C)c1O)[C@]1(C)C(=CC(=O)C(=C(C)Nc3cccc4c3ccn4CC(=O)[O-])C1=O)O2 ZINC000828534093 1066536991 /nfs/dbraw/zinc/53/69/91/1066536991.db2.gz FTACSXFGWWCZMS-PPOGSYTESA-N -2 0 516.506 3.720 50 30 KHEARL