smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COCCc1nnc([N-]S(=O)(=O)c2ccc3c(c2)n(C)c(=O)n3C)s1 ZINC000019289822 530145654 /nfs/dbraw/zinc/14/56/54/530145654.db2.gz UBASTTMMNMATDL-UHFFFAOYSA-N -1 0 383.455 0.718 40 0 GCABRM CCN([C@H]1CS(=O)(=O)C[C@@H]1O)S(=O)(=O)c1cc(C(=O)[O-])ccc1Cl ZINC000575426402 530690186 /nfs/dbraw/zinc/69/01/86/530690186.db2.gz SNCUAFCKHDYERP-QWRGUYRKSA-N -1 0 397.858 0.207 40 0 GCABRM O=C([O-])[C@@H]1CC(=O)N(CCNS(=O)(=O)c2ccc(C(F)(F)F)s2)C1 ZINC000572421375 531050567 /nfs/dbraw/zinc/05/05/67/531050567.db2.gz MZRSWFUKEQUXIL-SSDOTTSWSA-N -1 0 386.373 0.978 40 0 GCABRM CN1C[C@H](NS(=O)(=O)c2ccc(C(=O)[O-])cc2Br)CC1=O ZINC000314964542 531085234 /nfs/dbraw/zinc/08/52/34/531085234.db2.gz PAJMJCZZJPCBGH-MRVPVSSYSA-N -1 0 377.216 0.656 40 0 GCABRM CCOC(=O)CNC(=O)CC[C@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)[O-] ZINC000002045611 209344001 /nfs/dbraw/zinc/34/40/01/209344001.db2.gz WEZRRYSRLGXKCW-ZDUSSCGKSA-N -1 0 386.426 0.186 40 0 GCABRM CSCC[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](C(=O)[O-])[C@@H](C)O ZINC000004760637 204074904 /nfs/dbraw/zinc/07/49/04/204074904.db2.gz LSGQBKXSCAVGDH-BNOWGMLFSA-N -1 0 384.454 0.985 40 0 GCABRM CC(=O)O[C@@H]1[C@H](OC(C)=O)[C@@H](OC(C)=O)CO[C@H]1n1ncc(=S)[n-]c1=O ZINC000035242178 204118824 /nfs/dbraw/zinc/11/88/24/204118824.db2.gz NZFFGFFXGOVKBU-WKSBVSIWSA-N -1 0 387.370 0.037 40 0 GCABRM O=C([O-])[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)Nc1ccccc1 ZINC000006252256 204172636 /nfs/dbraw/zinc/17/26/36/204172636.db2.gz YTBCVVSRLYLXCB-INIZCTEOSA-N -1 0 398.419 0.736 40 0 GCABRM CSCC[C@@H](NC(=O)OCc1ccccc1)C(=O)NCC(=O)NCC(=O)[O-] ZINC000006425189 204178594 /nfs/dbraw/zinc/17/85/94/204178594.db2.gz UAQKYYIRNSULAW-CYBMUJFWSA-N -1 0 397.453 0.352 40 0 GCABRM O=C([O-])c1cc(=O)[nH]c(CCc2ccc(S(=O)(=O)N3CCOCC3)cc2)n1 ZINC000049470259 205129128 /nfs/dbraw/zinc/12/91/28/205129128.db2.gz XJELVTMCEQDUKH-UHFFFAOYSA-N -1 0 393.421 0.274 40 0 GCABRM Cc1nc(SCCNC(=O)c2sc([N-]S(C)(=O)=O)nc2C)n[nH]1 ZINC000225876008 206082969 /nfs/dbraw/zinc/08/29/69/206082969.db2.gz FQJYFKGYEORRBV-UHFFFAOYSA-N -1 0 376.489 0.772 40 0 GCABRM Nc1nc2c(c(N)n1)C[C@@]1(COCCN(C(=O)c3ccccc3C(=O)[O-])C1)O2 ZINC000257281598 206171568 /nfs/dbraw/zinc/17/15/68/206171568.db2.gz OQBMQSYSWFWXHK-GOSISDBHSA-N -1 0 385.380 0.186 40 0 GCABRM C[C@H]1COc2c(N(C=O)CCN(C)C=O)c(F)cc3c(=O)c(C(=O)[O-])cn1c32 ZINC000065739900 206226057 /nfs/dbraw/zinc/22/60/57/206226057.db2.gz HTOKHJLTWLBPPN-JTQLQIEISA-N -1 0 391.355 0.843 40 0 in-vitro GCABRM C[C@@H]1COc2c(N(C=O)CCN(C)C=O)c(F)cc3c(=O)c(C(=O)[O-])cn1c32 ZINC000067665161 211014624 /nfs/dbraw/zinc/01/46/24/211014624.db2.gz HTOKHJLTWLBPPN-SNVBAGLBSA-N -1 0 391.355 0.843 40 0 in-vitro GCABRM COC(=O)CSc1nn2c([n-]1)nc(CSc1nnc(N)s1)cc2=O ZINC000100071820 533584205 /nfs/dbraw/zinc/58/42/05/533584205.db2.gz XVMHMFWWSAZEKD-UHFFFAOYSA-N -1 0 385.456 0.409 40 0 GCABRM CC[C@@H]1Oc2ccc(S(=O)(=O)[N-]C(=O)c3cn(C)nc3C)cc2NC1=O ZINC000585282143 570250053 /nfs/dbraw/zinc/25/00/53/570250053.db2.gz YEQVIUDDZVDPRP-ZDUSSCGKSA-N -1 0 378.410 0.957 40 0 GCABRM COC(=O)c1ccccc1[N-]S(=O)(=O)c1ccc2[nH]c(=O)c(=O)[nH]c2c1 ZINC000004732773 570399051 /nfs/dbraw/zinc/39/90/51/570399051.db2.gz YLJCQHVVNSTFDH-UHFFFAOYSA-N -1 0 375.362 0.804 40 0 GCABRM COc1ccc(-n2c(=O)[nH]c(C(=O)[O-])c(CN3CCOCC3)c2=O)cc1Cl ZINC000222675541 570420129 /nfs/dbraw/zinc/42/01/29/570420129.db2.gz IHWLBJVTPAETOQ-UHFFFAOYSA-N -1 0 395.799 0.718 40 0 GCABRM COC(=O)[C@H]([C@@H]1N[C@@H](C(=O)[O-])C(C)(C)S1)N1C(=O)c2ccccc2C1=O ZINC000005081568 570428329 /nfs/dbraw/zinc/42/83/29/570428329.db2.gz CFLMGIZSXQYPJM-SDDRHHMPSA-N -1 0 378.406 0.719 40 0 GCABRM Cc1nc([N-]S(=O)(=O)c2ccc(OCC(N)=O)cc2)sc1C(=O)N(C)C ZINC000223301177 570457245 /nfs/dbraw/zinc/45/72/45/570457245.db2.gz GKNBQJDQRNDYFH-UHFFFAOYSA-N -1 0 398.466 0.818 40 0 GCABRM COC(=O)CN1C(=O)/C(=C/c2ccc(OCC(=O)[O-])c(OC)c2)N(C)C1=S ZINC000008091424 570462563 /nfs/dbraw/zinc/46/25/63/570462563.db2.gz QCSGYRWBVNCISC-WDZFZDKYSA-N -1 0 394.405 0.731 40 0 GCABRM COc1cc([N-]S(=O)(=O)c2ccc(N3C(=O)C=CC3=O)cc2)nc(OC)n1 ZINC000000852704 570495092 /nfs/dbraw/zinc/49/50/92/570495092.db2.gz WCBFKZWIONNTDH-UHFFFAOYSA-N -1 0 390.377 0.724 40 0 GCABRM CCCC(=O)O[C@H]1[C@H](n2cnc3c2ncnc3N)O[C@@H]2CO[P@@](=O)([O-])O[C@H]21 ZINC000031477280 570504860 /nfs/dbraw/zinc/50/48/60/570504860.db2.gz XJMWDVLBPAAXPW-FRJWGUMJSA-N -1 0 399.300 0.534 40 0 GCABRM O=C([O-])c1cnc(COc2ccc(S(=O)(=O)N3CCCC3)cc2)[nH]c1=O ZINC000226105142 570641566 /nfs/dbraw/zinc/64/15/66/570641566.db2.gz KQNNARLGUACETO-UHFFFAOYSA-N -1 0 379.394 0.832 40 0 GCABRM Cc1cccc([C@@H](C)c2cncn2[C@@H]2O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]2O)c1C ZINC000575417498 1189646131 /nfs/dbraw/zinc/64/61/31/1189646131.db2.gz WITSQVDDNFJZMV-FNKINCDTSA-N -1 0 376.409 0.716 40 0 GCABRM O=C(N[C@@H]1CCC(=O)N[C@H]1c1ccsc1)c1nn2c([n-]1)nc1c(c2=O)CCC1 ZINC000100724534 231007693 /nfs/dbraw/zinc/00/76/93/231007693.db2.gz VDQONRDAAXNXBA-OCCSQVGLSA-N -1 0 398.448 0.718 40 0 GCABRM CCCS(=O)(=O)c1ccc(S(=O)(=O)N2CCO[C@@H](C(=O)[O-])C2)cc1 ZINC000582225585 530618042 /nfs/dbraw/zinc/61/80/42/530618042.db2.gz CQPPKZJEENUJBA-CYBMUJFWSA-N -1 0 377.440 0.344 40 0 GCABRM COc1ccc(S(=O)(=O)N2CCC[C@@H](S(C)(=O)=O)CC2)cc1C(=O)[O-] ZINC000507779748 530907719 /nfs/dbraw/zinc/90/77/19/530907719.db2.gz QUXVNSRHYINCCY-LLVKDONJSA-N -1 0 391.467 0.981 40 0 GCABRM NS(=O)(=O)c1cccc([N-]S(=O)(=O)c2ccc3c(c2)C(=O)NC3=O)c1 ZINC000226860211 530932706 /nfs/dbraw/zinc/93/27/06/530932706.db2.gz CZHHCXZFCPENNQ-UHFFFAOYSA-N -1 0 381.391 0.018 40 0 GCABRM O=C([O-])CO[C@H]1CC(=O)N2c3ccccc3[C@]34CCN5C(=O)C(=O)[C@@H](C[C@@H]53)[C@@H]1[C@H]24 ZINC000005049542 204106920 /nfs/dbraw/zinc/10/69/20/204106920.db2.gz SOQOBVXYWQJKPR-PQMXAQGDSA-N -1 0 396.399 0.333 40 0 GCABRM COC(=O)[C@H]([C@H]1N[C@H](C(=O)[O-])C(C)(C)S1)N1C(=O)c2ccccc2C1=O ZINC000005081566 204109256 /nfs/dbraw/zinc/10/92/56/204109256.db2.gz CFLMGIZSXQYPJM-TUAOUCFPSA-N -1 0 378.406 0.719 40 0 GCABRM COc1cc(C2=NN(C(C)=O)[C@H](N[C@H](CO)C(=O)[O-])C2)cc(OC)c1OC ZINC000005457522 204132992 /nfs/dbraw/zinc/13/29/92/204132992.db2.gz WOGIMMGZDYZMLE-DOMZBBRYSA-N -1 0 381.385 0.030 40 0 GCABRM Cc1cc(=O)[nH]c(=O)n1[C@@H]1CN(C(=O)CC2(CC(=O)[O-])CCCC2)C[C@H]1O ZINC000257290710 212017880 /nfs/dbraw/zinc/01/78/80/212017880.db2.gz QEAKSDYLOMXZNO-CHWSQXEVSA-N -1 0 379.413 0.427 40 0 GCABRM O=c1[n-]c(=S)c(SCc2ccccc2)nn1[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O ZINC000006575178 204185262 /nfs/dbraw/zinc/18/52/62/204185262.db2.gz CTNAJLAPTMXBMN-BBGACYKPSA-N -1 0 383.451 0.205 40 0 GCABRM Nc1nc2c(c(N)n1)C[C@]1(COCCN(C(=O)c3ccccc3C(=O)[O-])C1)O2 ZINC000257281599 212016258 /nfs/dbraw/zinc/01/62/58/212016258.db2.gz OQBMQSYSWFWXHK-SFHVURJKSA-N -1 0 385.380 0.186 40 0 GCABRM Cc1nc(CN(Cc2ccc(F)cc2)S(C)(=O)=O)[nH]c(=O)c1CC(=O)[O-] ZINC000049468717 205128809 /nfs/dbraw/zinc/12/88/09/205128809.db2.gz RXBJCPJBADFUMB-UHFFFAOYSA-N -1 0 383.401 0.806 40 0 GCABRM O=C([O-])Cc1cnc(CCc2ccc(S(=O)(=O)N3CCCC3)cc2)[nH]c1=O ZINC000049468671 205128868 /nfs/dbraw/zinc/12/88/68/205128868.db2.gz HWCNQQXPKHJFKI-UHFFFAOYSA-N -1 0 391.449 0.967 40 0 GCABRM CC(C)C(=O)N1C[C@H]2C[C@@H](O)CN2C2(CN(Cc3cccc(C(=O)[O-])c3)C2)C1 ZINC000514290275 560030005 /nfs/dbraw/zinc/03/00/05/560030005.db2.gz WBXCPZZCTCIIES-QZTJIDSGSA-N -1 0 387.480 0.873 40 0 biogenic,in-vitro GCABRM O=C([O-])c1cnc(C(=O)NCC(=O)N2CCN(Cc3ccccc3)CC2)cn1 ZINC000564968267 570310412 /nfs/dbraw/zinc/31/04/12/570310412.db2.gz ZPTLGMVDLRLLLN-UHFFFAOYSA-N -1 0 383.408 0.249 40 0 GCABRM Cn1ncc(C2CC2)c1C(=O)[N-]S(=O)(=O)c1ccc2c(c1)C(=O)N(C)C2=O ZINC000685938896 570398009 /nfs/dbraw/zinc/39/80/09/570398009.db2.gz NLTYNDYQLTYAGM-UHFFFAOYSA-N -1 0 388.405 0.642 40 0 GCABRM COC(=O)[C@H]([C@H]1N[C@@H](C(=O)[O-])C(C)(C)S1)N1C(=O)c2ccccc2C1=O ZINC000005081565 570428407 /nfs/dbraw/zinc/42/84/07/570428407.db2.gz CFLMGIZSXQYPJM-SRVKXCTJSA-N -1 0 378.406 0.719 40 0 GCABRM O=C([O-])[C@H]1[C@@H](C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)[C@H]2C=C[C@@H]1O2 ZINC000225745812 570612533 /nfs/dbraw/zinc/61/25/33/570612533.db2.gz NQCSGJKNBZCZRS-MXSMSXNCSA-N -1 0 386.404 0.714 40 0 GCABRM Cn1cc(NC(=O)[C@H]2[C@H]3CC[C@H](O3)[C@@H]2C(=O)[O-])c(C(=O)NCc2ccco2)n1 ZINC000006828062 570675332 /nfs/dbraw/zinc/67/53/32/570675332.db2.gz HBLOJSVIZRGKLI-RFGFWPKPSA-N -1 0 388.380 0.760 40 0 GCABRM CC(=O)[C@H](C(=O)N[C@@H]1C(=O)N2[C@H]1SC(C)(C)[C@@H]2C(=O)[O-])c1ccccc1 ZINC000263583678 570950999 /nfs/dbraw/zinc/95/09/99/570950999.db2.gz STLFWKVWMFPGFQ-ZWUHOBOKSA-N -1 0 376.434 0.991 40 0 GCABRM CC[C@@H](C)NC(=O)CN1CCN(S(=O)(=O)c2ccc(C(=O)[O-])c(C)c2)CC1 ZINC000285000715 600702758 /nfs/dbraw/zinc/70/27/58/600702758.db2.gz IBFIZYVOEGEJMT-CQSZACIVSA-N -1 0 397.497 0.914 40 0 GCABRM CC[C@](O)(C(=O)OCc1ccc(N2C(=O)CC[C@@]2(O)C(=O)[O-])cc1)[C@H](C)O ZINC001772591212 1186751198 /nfs/dbraw/zinc/75/11/98/1186751198.db2.gz LTKIIGKZQKJIIY-UZCIPKQKSA-N -1 0 381.381 0.152 40 0 GCABRM COc1ccc(S(=O)(=O)N2C[C@H](C)O[C@@]3(CCOC3)C2)c(CC(=O)[O-])c1 ZINC000580190249 1189735147 /nfs/dbraw/zinc/73/51/47/1189735147.db2.gz ITEJDJRIMUEWKV-SJCJKPOMSA-N -1 0 385.438 0.891 40 0 GCABRM COc1ccc(S(=O)(=O)N2CCN(CC(F)(F)F)C(=O)C2)cc1C(=O)[O-] ZINC000285485466 962885936 /nfs/dbraw/zinc/88/59/36/962885936.db2.gz ORCRYQFJJFETJT-UHFFFAOYSA-N -1 0 396.343 0.789 40 0 GCABRM O=C([O-])COc1ccc(Br)cc1/C=c1\sc2ncnn2c1=O ZINC000256028071 530122322 /nfs/dbraw/zinc/12/23/22/530122322.db2.gz RORUQAFUNZNIQY-WMZJFQQLSA-N -1 0 382.195 0.925 40 0 GCABRM Cc1nc(C)n(C[C@@H]2CN(S(=O)(=O)c3csc(C(=O)[O-])c3)CCO2)n1 ZINC000564920126 530224822 /nfs/dbraw/zinc/22/48/22/530224822.db2.gz ZGCFRYDHJFOVJV-NSHDSACASA-N -1 0 386.455 0.744 40 0 GCABRM O=C([O-])c1ccc(Cl)c(S(=O)(=O)N(CCO)[C@H]2CCS(=O)(=O)C2)c1 ZINC000324496443 530504751 /nfs/dbraw/zinc/50/47/51/530504751.db2.gz PTIWMZDGZWPUDT-JTQLQIEISA-N -1 0 397.858 0.208 40 0 GCABRM COc1cc(S(=O)(=O)N(C)[C@H](C)[C@@H](C)S(C)(=O)=O)ccc1C(=O)[O-] ZINC000568622794 530561062 /nfs/dbraw/zinc/56/10/62/530561062.db2.gz GMSLEQZMYOLIKY-NXEZZACHSA-N -1 0 379.456 0.836 40 0 GCABRM CC(C)c1ccc(S(=O)(=O)N(CC(=O)[O-])[C@@H]2CS(=O)(=O)C[C@@H]2O)cc1 ZINC000575421368 530688481 /nfs/dbraw/zinc/68/84/81/530688481.db2.gz PJISQFJRSMJWFG-KGLIPLIRSA-N -1 0 391.467 0.043 40 0 GCABRM CC[C@H](C)[C@H](NC(=O)CNC(=O)CNC(=O)OCc1ccccc1)C(=O)[O-] ZINC000005706977 204147906 /nfs/dbraw/zinc/14/79/06/204147906.db2.gz FHIFMGIEEFWNFK-LRDDRELGSA-N -1 0 379.413 0.645 40 0 GCABRM CC(=O)Oc1ccccc1C(=O)OCCOCC(=O)OCCOCC(=O)[O-] ZINC000253489484 206149399 /nfs/dbraw/zinc/14/93/99/206149399.db2.gz FJTUQERQBYBDEL-UHFFFAOYSA-N -1 0 384.337 0.430 40 0 GCABRM O=C([O-])COc1ccc(C(=O)N2C[C@H](O)[C@H](Cc3cn4ccnc4cn3)C2)cc1 ZINC000257301775 206175624 /nfs/dbraw/zinc/17/56/24/206175624.db2.gz RZWRIVODWKQTJI-PBHICJAKSA-N -1 0 396.403 0.868 40 0 GCABRM COC(=O)COc1c(Cl)cc(/C=C2/NC(=O)N(CC(=O)[O-])C2=O)cc1OC ZINC000408594120 533554560 /nfs/dbraw/zinc/55/45/60/533554560.db2.gz SHKXGSYAQCHIGM-ONNFQVAWSA-N -1 0 398.755 0.878 40 0 GCABRM CCCCCCC1=C(CC(=O)[O-])C(=O)N([C@H](CCCNC(N)=[NH2+])C(=O)[O-])C1=O ZINC000253398917 560040266 /nfs/dbraw/zinc/04/02/66/560040266.db2.gz HVNIEXYPCXLFHA-CYBMUJFWSA-N -1 0 396.444 0.813 40 0 biogenic,in-vitro GCABRM OC[C@@H]1O[C@@H](Oc2cc(O)cc(/C=C/c3ccc(O)cc3)c2)[C@H](O)[C@H](O)[C@@H]1O ZINC000003881960 560123455 /nfs/dbraw/zinc/12/34/55/560123455.db2.gz HSTZMXCBWJGKHG-ZMSCKBSRSA-N -1 0 390.388 0.447 40 0 biogenic,in-vitro GCABRM COc1ccc(Cl)cc1NC(=O)C[C@@H]1C(=O)NCCN1C(=O)/C=C\C(=O)[O-] ZINC000032665847 570513072 /nfs/dbraw/zinc/51/30/72/570513072.db2.gz JTLJYGVZDYEMFO-QMAVJUDZSA-N -1 0 395.799 0.645 40 0 GCABRM Cn1cc(NC(=O)[C@@H]2[C@H]3CC[C@H](O3)[C@@H]2C(=O)[O-])c(C(=O)NCc2ccco2)n1 ZINC000006828049 570675295 /nfs/dbraw/zinc/67/52/95/570675295.db2.gz HBLOJSVIZRGKLI-RQJABVFESA-N -1 0 388.380 0.760 40 0 GCABRM COc1ccccc1C([O-])=C1N=c2ccccc2=C2C(=O)N=C(SC)NN12 ZINC000588225909 570744879 /nfs/dbraw/zinc/74/48/79/570744879.db2.gz ADUUXFYQOOOOKY-KRWDZBQOSA-N -1 0 380.429 0.711 40 0 GCABRM CCOC(=O)c1nn2c([n-]1)nc(CSc1nnnn1-c1ccccc1)cc2=O ZINC000010157037 570783581 /nfs/dbraw/zinc/78/35/81/570783581.db2.gz LAMKDDFTKFBOLQ-UHFFFAOYSA-N -1 0 398.408 0.862 40 0 GCABRM CCn1cc(C(=O)N2CCN(S(=O)(=O)c3cc(C(=O)[O-])cs3)CC2)cn1 ZINC000262546091 600403641 /nfs/dbraw/zinc/40/36/41/600403641.db2.gz WBGBTPWHAIQPQK-UHFFFAOYSA-N -1 0 398.466 0.809 40 0 GCABRM C/C=C/C1=C(C(=O)[O-])N2C(=O)[C@H](NC(=O)[C@@H](N)c3ccc(O)cc3)[C@@H]2SC1 ZINC000011592641 1199147218 /nfs/dbraw/zinc/14/72/18/1199147218.db2.gz WDLWHQDACQUCJR-JQAPWBFTSA-N -1 0 389.433 0.707 40 0 GCABRM Cc1cn(CC(=O)N2CCC[C@H](C3=Nc4ccccc4S(=O)(=O)[N-]3)C2)nn1 ZINC000019238752 210236181 /nfs/dbraw/zinc/23/61/81/210236181.db2.gz MLDWCZLFCCESPX-ZDUSSCGKSA-N -1 0 388.453 0.847 40 0 GCABRM Cc1ccc(Cl)cc1S(=O)(=O)N(CC(=O)[O-])[C@H]1CCS(=O)(=O)C1 ZINC000319657366 530117092 /nfs/dbraw/zinc/11/70/92/530117092.db2.gz FDXYWYTVZHHDHU-NSHDSACASA-N -1 0 381.859 0.911 40 0 GCABRM CS(=O)(=O)N[C@H]1CCN(C(=O)c2cc(Br)cc(C(=O)[O-])c2)C1 ZINC000262682041 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