smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(C)(CNc1ncccc1S(C)(=O)=O)c1ccncc1 ZINC001548453368 1059981155 /nfs/dbraw/zinc/98/11/55/1059981155.db2.gz NEXKWNBCNGDSHW-UHFFFAOYSA-N 0 0 305.403 2.270 40 0 DEABRN CCN(CC)[P@@](C)(=O)c1nccn1-c1ccc(Cl)nn1 ZINC000013282138 1078120937 /nfs/dbraw/zinc/12/09/37/1078120937.db2.gz BMORQYIIPYWPBH-FQEVSTJZSA-N 0 0 313.729 2.191 40 0 DEABRN C[C@H](C(=O)Nc1nccs1)n1cc(Br)cn1 ZINC000028224440 1078180937 /nfs/dbraw/zinc/18/09/37/1078180937.db2.gz YWJAYXGDUREXHN-ZCFIWIBFSA-N 0 0 301.169 2.302 40 0 DEABRN Cc1ccc(Cl)c(NC(=O)CSc2nnc(N)n2C)c1 ZINC000032604822 1078188879 /nfs/dbraw/zinc/18/88/79/1078188879.db2.gz OMADKHSNQWEMON-UHFFFAOYSA-N 0 0 311.798 2.090 40 0 DEABRN CCn1c(=O)c2c(nc1N1CCc3ccccc3C1)c(C)nn2C ZINC000032651717 1078188959 /nfs/dbraw/zinc/18/89/59/1078188959.db2.gz FTQFENQCPBCCMD-UHFFFAOYSA-N 0 0 323.400 2.021 40 0 DEABRN Cc1nccn1C[C@@H]1CC[C@@H]2[C@H](c3cc(O)ccc3N2C)C1=O ZINC000039960642 1078254246 /nfs/dbraw/zinc/25/42/46/1078254246.db2.gz LXUVVXYOZOBVHJ-VUCTXSBTSA-N 0 0 311.385 2.478 40 0 DEABRN O=c1n(Cc2ccccc2)nc2n1C(=O)N(c1ccc(F)cc1)C2 ZINC001547201111 1072600926 /nfs/dbraw/zinc/60/09/26/1072600926.db2.gz KKASYCHJZMDCRI-UHFFFAOYSA-N 0 0 324.315 2.221 40 0 DEABRN CCn1ncc(CNC(=O)N[C@@H]2C[C@H](c3ccccc3)[C@H]2C)n1 ZINC001548451612 1072646162 /nfs/dbraw/zinc/64/61/62/1072646162.db2.gz IASMSBSOOYKHGQ-UHOFOFEASA-N 0 0 313.405 2.289 40 0 DEABRN CN(C)C(=O)N1Cc2cccn2[C@H](CCOc2ccccn2)C1 ZINC000306141575 231092647 /nfs/dbraw/zinc/09/26/47/231092647.db2.gz WAUFAHDXWBZRTM-OAHLLOKOSA-N 0 0 314.389 2.391 40 0 DEABRN CN(C(=O)OCc1ccccc1)[C@@H]1CCCC[C@@H]1[NH2+]CC(=O)[O-] ZINC000079413727 185170341 /nfs/dbraw/zinc/17/03/41/185170341.db2.gz BBCAOOTWYZVDKY-LSDHHAIUSA-N 0 0 320.389 2.240 40 0 DEABRN CN(C)c1ccc(C(=O)N[C@@H]2[C@@H]3CC[C@@H](C3)[C@@H]2CO)c(F)c1 ZINC000095445624 185367364 /nfs/dbraw/zinc/36/73/64/185367364.db2.gz QOFIFOLKLUJHOU-FJXFWJLJSA-N 0 0 306.381 2.029 40 0 DEABRN CN(c1cc(C(=O)NC(C)(C)C)ccc1Cl)S(C)(=O)=O ZINC000225972524 201763069 /nfs/dbraw/zinc/76/30/69/201763069.db2.gz USGPIBLPROABHZ-UHFFFAOYSA-N 0 0 318.826 2.264 40 0 DEABRN COCc1cc(CC2(NCc3ccccc3F)COC2)no1 ZINC000067897965 190732241 /nfs/dbraw/zinc/73/22/41/190732241.db2.gz XIBFVMBSNOEGHX-UHFFFAOYSA-N 0 0 306.337 2.061 40 0 biogenic,in-vitro DEABRN C[C@@H](O)[C@@](C)(CNC(=O)[C@H]1CCO[C@H]1C)Cc1ccccc1 ZINC000331144348 232642805 /nfs/dbraw/zinc/64/28/05/232642805.db2.gz YRDSICBFDDRQKH-JSSFPYSZSA-N 0 0 305.418 2.157 40 0 DEABRN CN(c1cccc(F)c1)S(=O)(=O)c1ccc2c(c1)OCCO2 ZINC000150745315 186062780 /nfs/dbraw/zinc/06/27/80/186062780.db2.gz WSWVWXSYCZBKCD-UHFFFAOYSA-N 0 0 323.345 2.422 40 0 DEABRN CCCNC(=O)c1ccc(C)c(N2CCCCS2(=O)=O)c1 ZINC000005439502 535124333 /nfs/dbraw/zinc/12/43/33/535124333.db2.gz HDDWUTBOZGDXSR-UHFFFAOYSA-N 0 0 310.419 2.065 40 0 DEABRN COCCNc1ncc(-c2cc(C)no2)c([C@H]2CCCO2)n1 ZINC000072324909 191122504 /nfs/dbraw/zinc/12/25/04/191122504.db2.gz NEDSAEMQVQAJTA-GFCCVEGCSA-N 0 0 304.350 2.350 40 0 DEABRN COc1cccc(-c2ccc(C[C@H]3NCCN(C)C3=O)cc2)c1 ZINC000072352845 191128681 /nfs/dbraw/zinc/12/86/81/191128681.db2.gz KJMDNVOGFXXVQE-GOSISDBHSA-N 0 0 310.397 2.335 40 0 DEABRN Cc1cc(NC2CCCC2)nc([C@@H]2CCCN2S(C)(=O)=O)n1 ZINC000072364703 191132978 /nfs/dbraw/zinc/13/29/78/191132978.db2.gz NLPKHUDKJNGFLU-ZDUSSCGKSA-N 0 0 324.450 2.236 40 0 DEABRN Cc1nc(C(=O)N2CCC[C@@H](c3ccnc4nccn43)C2)co1 ZINC000072368596 191138638 /nfs/dbraw/zinc/13/86/38/191138638.db2.gz JZIUFSDJPCBLKZ-GFCCVEGCSA-N 0 0 311.345 2.046 40 0 DEABRN Cc1nc2ccccc2n1CC(=O)N1CCC[C@@H](c2cc[nH]n2)C1 ZINC000072369508 191138886 /nfs/dbraw/zinc/13/88/86/191138886.db2.gz OIZMLRJGYSNWRK-CQSZACIVSA-N 0 0 323.400 2.474 40 0 DEABRN O=C(Nc1ccc(Cl)c(Br)c1)[C@H]1CCC(=O)N1 ZINC000000038219 180674648 /nfs/dbraw/zinc/67/46/48/180674648.db2.gz ISQVDZOPDVRKMO-SECBINFHSA-N 0 0 317.570 2.320 40 0 DEABRN Cc1nc2ccccc2n(CC(=O)NC[C@H]2C[C@@H]3C=C[C@H]2C3)c1=O ZINC000072403478 191151274 /nfs/dbraw/zinc/15/12/74/191151274.db2.gz WGNJEIMDKAUULI-QLFBSQMISA-N 0 0 323.396 2.033 40 0 DEABRN CCn1nncc1C(=O)N1CC[C@@](F)(c2cc(F)cc(F)c2)C1 ZINC000332101541 234497952 /nfs/dbraw/zinc/49/79/52/234497952.db2.gz GQKCXBRHZZBLGN-HNNXBMFYSA-N 0 0 324.306 2.287 40 0 DEABRN C[C@H]1CCCC[C@@H]1NC(=O)COC(=O)c1ccc(C=O)cc1 ZINC000003386109 353991051 /nfs/dbraw/zinc/99/10/51/353991051.db2.gz YPAZQSLJIXJETN-WFASDCNBSA-N 0 0 303.358 2.351 40 0 DEABRN CCCNC(=O)CN1C(=O)S/C(=C\c2ccccc2)C1=O ZINC000006879680 353998496 /nfs/dbraw/zinc/99/84/96/353998496.db2.gz COLVHDVAXYWGRK-XFXZXTDPSA-N 0 0 304.371 2.249 40 0 DEABRN CCN(C(=S)Nc1ccc(C)cc1)[C@@H]1CCS(=O)(=O)C1 ZINC000007583254 354004471 /nfs/dbraw/zinc/00/44/71/354004471.db2.gz CFITZCQXZXBMRR-CYBMUJFWSA-N 0 0 312.460 2.201 40 0 DEABRN CN1C(=O)N/C(=C/c2ccc(-c3cccc([N+](=O)[O-])c3)o2)C1=O ZINC000008091620 354009068 /nfs/dbraw/zinc/00/90/68/354009068.db2.gz IYYOKIKQRPLHLF-XYOKQWHBSA-N 0 0 313.269 2.377 40 0 DEABRN COc1cc(C)c(/C=C(/C#N)C(=O)NC(N)=O)cc1C(C)C ZINC000008333711 354012111 /nfs/dbraw/zinc/01/21/11/354012111.db2.gz VXQNRWQHJOSNQF-SDQBBNPISA-N 0 0 301.346 2.229 40 0 DEABRN CCOc1ccccc1Nc1ncc([C@@H]([NH3+])CC(=O)[O-])cn1 ZINC000008702912 354014783 /nfs/dbraw/zinc/01/47/83/354014783.db2.gz QUHMPYHDCKCULH-NSHDSACASA-N 0 0 302.334 2.093 40 0 DEABRN CCCCn1c(Cc2ccccc2)nnc1SCC(N)=O ZINC000004161281 181079830 /nfs/dbraw/zinc/07/98/30/181079830.db2.gz DWIOLSOXNUCTSW-UHFFFAOYSA-N 0 0 304.419 2.246 40 0 DEABRN COc1ccc(S(=O)(=O)N[C@H]2C[C@H]3CC[C@@H]2C3)cc1OC ZINC000004363216 181102837 /nfs/dbraw/zinc/10/28/37/181102837.db2.gz MFGSUSCNDZQBPD-LOWVWBTDSA-N 0 0 311.403 2.171 40 0 DEABRN CCOC(=O)/C=C(\OP(=O)(OCC)OCC)C(=O)OCC ZINC000004428762 181109332 /nfs/dbraw/zinc/10/93/32/181109332.db2.gz WQWPBCNTRRMOLY-KTKRTIGZSA-N 0 0 324.266 2.194 40 0 DEABRN CC[C@@H](OC(=O)CNC(=O)c1ccco1)C(=O)c1ccccc1 ZINC000004510593 181117700 /nfs/dbraw/zinc/11/77/00/181117700.db2.gz PRAWMJYPEAMGBG-CYBMUJFWSA-N 0 0 315.325 2.214 40 0 DEABRN CC(C)(C)OC(=O)NCC(=O)OCC(=O)c1ccc(F)cc1 ZINC000064441094 354666770 /nfs/dbraw/zinc/66/67/70/354666770.db2.gz QTLALNZXNICPJG-UHFFFAOYSA-N 0 0 311.309 2.076 40 0 DEABRN COC(=O)[C@@H](Nc1c(C(C)=O)nnn1-c1ccccc1)C(C)C ZINC000004943220 181177135 /nfs/dbraw/zinc/17/71/35/181177135.db2.gz KTZYRUAGHKSSSB-ZDUSSCGKSA-N 0 0 316.361 2.079 40 0 DEABRN Cc1cccc(C)c1-n1nnc(C(=O)N2CCCCCC2)c1N ZINC000004984997 181184157 /nfs/dbraw/zinc/18/41/57/181184157.db2.gz HZHBDUPMWDVKON-UHFFFAOYSA-N 0 0 313.405 2.483 40 0 DEABRN COCCCNS(=O)(=O)c1cc(C(C)C)ccc1OC ZINC000074934735 191389173 /nfs/dbraw/zinc/38/91/73/191389173.db2.gz FWWZSLWAGYAZSE-UHFFFAOYSA-N 0 0 301.408 2.133 40 0 DEABRN CCCCOc1ccc(NC(=O)N2C[C@H]3C[C@@H]2C(=O)O3)cc1 ZINC000075162558 191436345 /nfs/dbraw/zinc/43/63/45/191436345.db2.gz PJRHIAZPJIWVMU-ZIAGYGMSSA-N 0 0 304.346 2.397 40 0 DEABRN C[C@@H]1Cc2ccccc2N1Cc1ccnc(N2CCOCC2)n1 ZINC000105742367 355721586 /nfs/dbraw/zinc/72/15/86/355721586.db2.gz MNSCWDBYMWQGAW-CQSZACIVSA-N 0 0 310.401 2.264 40 0 DEABRN CN(C)c1ccc(NC(=O)C(=O)NCc2cccs2)cc1 ZINC000005251575 181222487 /nfs/dbraw/zinc/22/24/87/181222487.db2.gz NPNBWKOGLYJXMH-UHFFFAOYSA-N 0 0 303.387 2.069 40 0 DEABRN O=S(=O)(c1ccccc1)[C@H]1[C@@H](CO)[C@@H]1c1ccc(F)cc1 ZINC000225663377 356277400 /nfs/dbraw/zinc/27/74/00/356277400.db2.gz PWFDLSUZCPYBIC-JYJNAYRXSA-N 0 0 306.358 2.374 40 0 DEABRN O=C(CCF)N1CC2(C1)C[C@H](OCc1ccccn1)CS2 ZINC000575406117 356751405 /nfs/dbraw/zinc/75/14/05/356751405.db2.gz WAWAGGBDSFHSLJ-ZDUSSCGKSA-N 0 0 310.394 2.044 40 0 DEABRN O=C(CC1CC1)N1Cc2cccn2C[C@@H](Oc2ccccn2)C1 ZINC000575406215 356751518 /nfs/dbraw/zinc/75/15/18/356751518.db2.gz MKDXTZFUROPOED-MRXNPFEDSA-N 0 0 311.385 2.473 40 0 DEABRN CSCC(=O)N1Cc2cccn2C[C@H](Oc2ccccn2)C1 ZINC000575405903 356751534 /nfs/dbraw/zinc/75/15/34/356751534.db2.gz KQEQZMZEHJYGJL-AWEZNQCLSA-N 0 0 317.414 2.036 40 0 DEABRN C[C@@H]1C[C@@H]1C(=O)N1CC2(C1)C[C@H](OCc1ccccn1)CS2 ZINC000575404721 356751683 /nfs/dbraw/zinc/75/16/83/356751683.db2.gz UWOADMMTACXRLO-SNPRPXQTSA-N 0 0 318.442 2.341 40 0 DEABRN CCOCC(=O)N1CCc2[nH]nc(-c3ccc(C)cc3)c2CC1 ZINC000585110393 357335572 /nfs/dbraw/zinc/33/55/72/357335572.db2.gz OVRKHWHHTMDOJJ-UHFFFAOYSA-N 0 0 313.401 2.349 40 0 DEABRN CC(=O)N1CC[C@H](Cc2nccnc2-c2cnc(C)s2)C1 ZINC000585261139 357339580 /nfs/dbraw/zinc/33/95/80/357339580.db2.gz OEEADNZMQIMGNO-GFCCVEGCSA-N 0 0 302.403 2.319 40 0 DEABRN Cc1cnccc1C(=O)N1CC[C@@](O)(COc2ccccc2)C1 ZINC000585275319 357342562 /nfs/dbraw/zinc/34/25/62/357342562.db2.gz AKMLQEQNVMEYAV-SFHVURJKSA-N 0 0 312.369 2.046 40 0 DEABRN Cc1ccccc1C[C@@]1(CO)CN(Cc2ccncc2)CCO1 ZINC000585275532 357342754 /nfs/dbraw/zinc/34/27/54/357342754.db2.gz GAXDKAVGHHFQLP-IBGZPJMESA-N 0 0 312.413 2.196 40 0 DEABRN OC[C@]1(Cc2ccccc2F)CN(Cc2ccncc2)CCO1 ZINC000585275555 357342792 /nfs/dbraw/zinc/34/27/92/357342792.db2.gz GKSJFUNWYCXUPO-SFHVURJKSA-N 0 0 316.376 2.027 40 0 DEABRN CO[C@]1(CCC(N)=O)CCCN(C(=O)c2ccc(C)c(F)c2)C1 ZINC000585278517 357343659 /nfs/dbraw/zinc/34/36/59/357343659.db2.gz UEGITDNSYROBDJ-KRWDZBQOSA-N 0 0 322.380 2.021 40 0 DEABRN Cc1ccc(Cl)cc1NC(=O)CSc1nccc(=O)[nH]1 ZINC000006309477 181328418 /nfs/dbraw/zinc/32/84/18/181328418.db2.gz XNAUUPXSUZHTFU-UHFFFAOYSA-N 0 0 309.778 2.463 40 0 DEABRN CSc1cc(Cl)c(C)cc1S(=O)(=O)n1cc[nH]c1=O ZINC000006484382 181344305 /nfs/dbraw/zinc/34/43/05/181344305.db2.gz XFELBVDKKHNESJ-UHFFFAOYSA-N 0 0 318.807 2.097 40 0 DEABRN CNS(=O)(=O)c1csc(C(=O)Nc2ccccc2C)c1 ZINC000006681743 181370350 /nfs/dbraw/zinc/37/03/50/181370350.db2.gz AAFOSCJOJWECGP-UHFFFAOYSA-N 0 0 310.400 2.217 40 0 DEABRN Cc1cc(=O)[nH]c2cc(Cl)c(S(=O)(=O)NC(C)C)cc12 ZINC000217436377 201516581 /nfs/dbraw/zinc/51/65/81/201516581.db2.gz DYGYORUEGGAUJA-UHFFFAOYSA-N 0 0 314.794 2.177 40 0 DEABRN O=C(Cc1ccccc1)NCc1nccc(N2CCCCC2)n1 ZINC000224160217 201670814 /nfs/dbraw/zinc/67/08/14/201670814.db2.gz VAWSXALJKBJXAK-UHFFFAOYSA-N 0 0 310.401 2.326 40 0 DEABRN Cc1cc(N(C)C)nc(CNC(=O)Nc2ccc(F)cc2)n1 ZINC000224187835 201671339 /nfs/dbraw/zinc/67/13/39/201671339.db2.gz XKIBJFSUPVVVJF-UHFFFAOYSA-N 0 0 303.341 2.312 40 0 DEABRN COc1cccc(C(=O)NCc2ccnc(N3CCCC3)n2)c1 ZINC000224197064 201672268 /nfs/dbraw/zinc/67/22/68/201672268.db2.gz LJAIYYLNDDXKPO-UHFFFAOYSA-N 0 0 312.373 2.015 40 0 DEABRN Cn1ccnc1-c1cncc([C@@H]2CCCN(c3ncccn3)C2)n1 ZINC000257204336 202939267 /nfs/dbraw/zinc/93/92/67/202939267.db2.gz AUBHYVTVXXJYHM-CYBMUJFWSA-N 0 0 321.388 2.051 40 0 DEABRN Cc1cn(C)c([C@H]2CCCN(C(=O)c3c(C)noc3C)C2)n1 ZINC000257227069 202961935 /nfs/dbraw/zinc/96/19/35/202961935.db2.gz FNMPGCXLEYRYBH-ZDUSSCGKSA-N 0 0 302.378 2.353 40 0 DEABRN Cc1cn(C)c([C@@H]2CCN(C(=O)COc3ccccc3F)C2)n1 ZINC000257273573 203001730 /nfs/dbraw/zinc/00/17/30/203001730.db2.gz NHFYBSHCIWHIPF-CYBMUJFWSA-N 0 0 317.364 2.263 40 0 DEABRN Cc1cc(C(=O)NCc2cnc([C@]3(C)CCCCO3)nc2)on1 ZINC000257273992 203002559 /nfs/dbraw/zinc/00/25/59/203002559.db2.gz NJBSRFDITRVHJE-INIZCTEOSA-N 0 0 316.361 2.119 40 0 DEABRN CCCn1ccc(C(=O)N2CCO[C@@H](c3ccc(C)cn3)C2)n1 ZINC000257300150 203025283 /nfs/dbraw/zinc/02/52/83/203025283.db2.gz RTDCZHQRFUBWQS-MRXNPFEDSA-N 0 0 314.389 2.210 40 0 DEABRN CC(C)c1noc(CCC(=O)N2CCC[C@H]2c2ccncn2)n1 ZINC000257301265 203025524 /nfs/dbraw/zinc/02/55/24/203025524.db2.gz RXRZSOZBCDFNTE-ZDUSSCGKSA-N 0 0 315.377 2.279 40 0 DEABRN O=C(COc1cccc(F)c1)N1CCC[C@H]1c1ccncn1 ZINC000257303681 203027785 /nfs/dbraw/zinc/02/77/85/203027785.db2.gz SIGKLKHLODXEGF-HNNXBMFYSA-N 0 0 301.321 2.358 40 0 DEABRN CNc1cc([C@@H]2CCCN2C(=O)c2coc(C)n2)nc(C)n1 ZINC000257302235 203027894 /nfs/dbraw/zinc/02/78/94/203027894.db2.gz SCAYQLUPMFBTBP-ZDUSSCGKSA-N 0 0 301.350 2.100 40 0 DEABRN Cc1cccc(N2CCC[C@H](NC(=O)c3cscn3)C2)n1 ZINC000257306966 203032992 /nfs/dbraw/zinc/03/29/92/203032992.db2.gz SWSVQNDKOJPEFR-LBPRGKRZSA-N 0 0 302.403 2.245 40 0 DEABRN Cn1cnc(CNC(=O)c2cncc(Cc3ccc(F)cc3)c2)c1 ZINC000257290580 203015038 /nfs/dbraw/zinc/01/50/38/203015038.db2.gz QDMRRGFPEXIWBX-UHFFFAOYSA-N 0 0 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