smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COCCCc1cc(=O)[nH]c(CC2CCCC2)n1 ZINC000217787809 394456180 /nfs/dbraw/zinc/45/61/80/394456180.db2.gz SSVWSWPPXLKHSU-UHFFFAOYSA-N 0 0 250.342 2.494 40 70 CEIBRN COCCCc1cc(=O)[nH]c(-c2cnn(CC(C)C)c2)n1 ZINC000217789934 330473305 /nfs/dbraw/zinc/47/33/05/330473305.db2.gz XLJSQEQUHOBRHF-UHFFFAOYSA-N 0 0 290.367 2.281 40 70 CEIBRN CC[C@@H](C)OC(=O)Cc1cc(OC)c(OC)cc1N ZINC000217675365 394455183 /nfs/dbraw/zinc/45/51/83/394455183.db2.gz HPCUFXRCZLNUQG-SECBINFHSA-N 0 0 267.325 2.170 40 70 CEIBRN O=CN1CCC[C@@H](c2nnc(-c3ccccc3F)o2)C1 ZINC000216662071 414843177 /nfs/dbraw/zinc/84/31/77/414843177.db2.gz RILQICOZWDQFOU-SNVBAGLBSA-N 0 0 275.283 2.212 40 70 CEIBRN COC(C)(C)CCOC(=O)Cc1ccc(C)cc1N ZINC000217776161 262344429 /nfs/dbraw/zinc/34/44/29/262344429.db2.gz MRMBKLHFNJNJEI-UHFFFAOYSA-N 0 0 265.353 2.478 40 70 CEIBRN Cc1n[nH]c(C)c1[C@H]1COCCN1C(=O)OC(C)(C)C ZINC000217457100 370196954 /nfs/dbraw/zinc/19/69/54/370196954.db2.gz NEAXMIVRHCSYFA-LLVKDONJSA-N 0 0 281.356 2.335 40 70 CEIBRN Nn1c(SCc2cccc(F)c2)nnc1C(F)F ZINC000216901766 189706762 /nfs/dbraw/zinc/70/67/62/189706762.db2.gz QBJXONNGJHNAFA-UHFFFAOYSA-N 0 0 274.271 2.361 40 70 CEIBRN Cc1c(C(N)=O)c2ccccc2n1C(=O)c1ccco1 ZINC000216951565 370192299 /nfs/dbraw/zinc/19/22/99/370192299.db2.gz WAMYEIZHVTXPOS-UHFFFAOYSA-N 0 0 268.272 2.330 40 70 CEIBRN Fc1ccccc1Cn1cc([C@H]2OCCS2)nn1 ZINC000216749875 394452731 /nfs/dbraw/zinc/45/27/31/394452731.db2.gz NXGJFWKATAXQJW-LBPRGKRZSA-N 0 0 265.313 2.228 40 70 CEIBRN Cc1ccccc1Cn1cc([C@H]2OCCS2)nn1 ZINC000216749187 394453009 /nfs/dbraw/zinc/45/30/09/394453009.db2.gz MEBJVQPBGFXETF-ZDUSSCGKSA-N 0 0 261.350 2.397 40 70 CEIBRN Cc1ccccc1-c1nnc([C@@H]2CCCN(C=O)C2)o1 ZINC000216662403 414843169 /nfs/dbraw/zinc/84/31/69/414843169.db2.gz ZRFYJOHOICJPSE-GFCCVEGCSA-N 0 0 271.320 2.381 40 70 CEIBRN Cc1[nH]c2ccccc2c(=O)c1CCC(=O)NC(C)C ZINC000217431799 370195745 /nfs/dbraw/zinc/19/57/45/370195745.db2.gz UDVATXGOXZFTEJ-UHFFFAOYSA-N 0 0 272.348 2.294 40 70 CEIBRN Cc1ccc(Cn2cc([C@H]3OCCS3)nn2)cc1 ZINC000216749427 394453076 /nfs/dbraw/zinc/45/30/76/394453076.db2.gz MHZGUPKVMQNESF-ZDUSSCGKSA-N 0 0 261.350 2.397 40 70 CEIBRN Cc1cccc(Cn2cc([C@H]3OCCS3)nn2)c1 ZINC000216749306 394453192 /nfs/dbraw/zinc/45/31/92/394453192.db2.gz YPNAULLDHMZUMH-ZDUSSCGKSA-N 0 0 261.350 2.397 40 70 CEIBRN Cc1ccc(-c2nnc([C@@H]3CCCN(C=O)C3)o2)cc1 ZINC000216662726 280732921 /nfs/dbraw/zinc/73/29/21/280732921.db2.gz UDHURQVSVPYGGZ-CYBMUJFWSA-N 0 0 271.320 2.381 40 70 CEIBRN CCc1nnc2sc(-c3ccc(N(C)C)cc3)nn12 ZINC000216885067 189706845 /nfs/dbraw/zinc/70/68/45/189706845.db2.gz OAJKVROWVQLQNR-UHFFFAOYSA-N 0 0 273.365 2.481 40 70 CEIBRN COc1cccc(Cn2cc([C@@H]3OCCS3)nn2)c1 ZINC000216750624 394453028 /nfs/dbraw/zinc/45/30/28/394453028.db2.gz PUYWKVZBQWPLPJ-CYBMUJFWSA-N 0 0 277.349 2.097 40 70 CEIBRN CCN(C(=O)C(F)(F)F)c1ccc2c(c1)OCCO2 ZINC000216874220 189706970 /nfs/dbraw/zinc/70/69/70/189706970.db2.gz PNYWLYWEZVARIC-UHFFFAOYSA-N 0 0 275.226 2.373 40 70 CEIBRN COc1ccccc1C(=O)n1cc(C(N)=O)c2ccccc21 ZINC000216955657 230396601 /nfs/dbraw/zinc/39/66/01/230396601.db2.gz XCIUNORRMUZWHU-UHFFFAOYSA-N 0 0 294.310 2.437 40 70 CEIBRN COCCNC(=O)[C@@]12C[C@@H]3C[C@@H](C[C@@H](C3)C1)CC2 ZINC000217743452 292554279 /nfs/dbraw/zinc/55/42/79/292554279.db2.gz OADZILDSCNIVMV-BVMXXOESSA-N 0 0 251.370 2.356 40 70 CEIBRN NC(=O)c1cn(C(=O)COc2ccccc2)c2ccccc12 ZINC000216723883 394452637 /nfs/dbraw/zinc/45/26/37/394452637.db2.gz VAQOJDUKWSISLJ-UHFFFAOYSA-N 0 0 294.310 2.459 40 70 CEIBRN COc1cc(-c2nnc(N)o2)ccc1OCc1cccnc1 ZINC000216844097 533456758 /nfs/dbraw/zinc/45/67/58/533456758.db2.gz MJKCVYXUTSKJKJ-UHFFFAOYSA-N 0 0 298.302 2.301 40 70 CEIBRN COc1ccc(-c2csc(NC(C)=O)n2)cc1N ZINC000217691642 394455526 /nfs/dbraw/zinc/45/55/26/394455526.db2.gz WNNDBSDWHKVRQC-UHFFFAOYSA-N 0 0 263.322 2.359 40 70 CEIBRN COc1ccccc1-c1nnc(C2CCN(C=O)CC2)o1 ZINC000216640301 419462354 /nfs/dbraw/zinc/46/23/54/419462354.db2.gz JIDOSIIOVDCJEZ-UHFFFAOYSA-N 0 0 287.319 2.081 40 70 CEIBRN CCOC(=O)c1noc(C)c1Cn1nc(C)cc1C ZINC000217389207 370195574 /nfs/dbraw/zinc/19/55/74/370195574.db2.gz WZOJVSYNCZJJST-UHFFFAOYSA-N 0 0 263.297 2.021 40 70 CEIBRN Nn1c(SCc2ccccc2F)nnc1C(F)F ZINC000216901816 394452660 /nfs/dbraw/zinc/45/26/60/394452660.db2.gz AKYFVQRJMQLUQP-UHFFFAOYSA-N 0 0 274.271 2.361 40 70 CEIBRN Cc1ccc(Cn2cc([C@@H]3OCCS3)nn2)cc1 ZINC000216749380 394453091 /nfs/dbraw/zinc/45/30/91/394453091.db2.gz MHZGUPKVMQNESF-CYBMUJFWSA-N 0 0 261.350 2.397 40 70 CEIBRN Cc1ccc(Nc2cc(N3CCN(C)CC3)ncn2)cc1 ZINC000216845932 262341437 /nfs/dbraw/zinc/34/14/37/262341437.db2.gz GOKXOVOPWYBWPH-UHFFFAOYSA-N 0 0 283.379 2.280 40 70 CEIBRN Cc1cc(C)n(-c2nn3c(nnc3C(F)(F)F)s2)n1 ZINC000216755779 280441471 /nfs/dbraw/zinc/44/14/71/280441471.db2.gz IWPGCPGQUDEMJU-UHFFFAOYSA-N 0 0 288.258 2.007 40 70 CEIBRN COc1ccc(-c2nnc(N)o2)cc1OCc1cccnc1 ZINC000216843702 533195926 /nfs/dbraw/zinc/19/59/26/533195926.db2.gz YTZJMMKHWWHMQW-UHFFFAOYSA-N 0 0 298.302 2.301 40 70 CEIBRN CN1CCN(c2cc(Nc3ccccc3F)ncn2)CC1 ZINC000216846368 262341424 /nfs/dbraw/zinc/34/14/24/262341424.db2.gz SUJBBVKIMDSYPF-UHFFFAOYSA-N 0 0 287.342 2.111 40 70 CEIBRN Cc1n[nH]c(C)c1[C@@H]1COCCN1C(=O)OC(C)(C)C ZINC000217457008 302506293 /nfs/dbraw/zinc/50/62/93/302506293.db2.gz NEAXMIVRHCSYFA-NSHDSACASA-N 0 0 281.356 2.335 40 70 CEIBRN COc1cccc(Cn2cc([C@H]3OCCS3)nn2)c1 ZINC000216750680 189706299 /nfs/dbraw/zinc/70/62/99/189706299.db2.gz PUYWKVZBQWPLPJ-ZDUSSCGKSA-N 0 0 277.349 2.097 40 70 CEIBRN O=CN1CCC[C@@H](c2nnc(-c3ccc(F)cc3)o2)C1 ZINC000216661745 285029432 /nfs/dbraw/zinc/02/94/32/285029432.db2.gz PIQGDYLNFKNHDD-LLVKDONJSA-N 0 0 275.283 2.212 40 70 CEIBRN Fc1ccc(Cn2cc([C@@H]3OCCS3)nn2)cc1 ZINC000216749944 394452869 /nfs/dbraw/zinc/45/28/69/394452869.db2.gz URMDKOSZAWQKMN-GFCCVEGCSA-N 0 0 265.313 2.228 40 70 CEIBRN Fc1ccccc1Cn1cc([C@@H]2OCCS2)nn1 ZINC000216749832 394453175 /nfs/dbraw/zinc/45/31/75/394453175.db2.gz NXGJFWKATAXQJW-GFCCVEGCSA-N 0 0 265.313 2.228 40 70 CEIBRN COC(C)(C)CCOC(=O)Cc1cc(C)ccc1N ZINC000217782428 262344593 /nfs/dbraw/zinc/34/45/93/262344593.db2.gz YJFKSPJSNDQYRK-UHFFFAOYSA-N 0 0 265.353 2.478 40 70 CEIBRN COc1cccc(-c2nnc([C@H]3CCCN(C=O)C3)o2)c1 ZINC000216663405 189705640 /nfs/dbraw/zinc/70/56/40/189705640.db2.gz BWCRGWPSWPOYDS-LBPRGKRZSA-N 0 0 287.319 2.081 40 70 CEIBRN COc1cccc(C(=O)n2cc(C(N)=O)c3ccccc32)c1 ZINC000216956351 370191783 /nfs/dbraw/zinc/19/17/83/370191783.db2.gz DSLPKRZTLCDXIX-UHFFFAOYSA-N 0 0 294.310 2.437 40 70 CEIBRN Clc1ccccc1Cn1cc(C2OCCO2)nn1 ZINC000216748169 394453136 /nfs/dbraw/zinc/45/31/36/394453136.db2.gz XDNMWBRYMCRMHD-UHFFFAOYSA-N 0 0 265.700 2.025 40 70 CEIBRN Cc1ccc(-c2nnc(C3CCN(C=O)CC3)o2)cc1 ZINC000216640088 419462267 /nfs/dbraw/zinc/46/22/67/419462267.db2.gz DVWVZIHADBRWMI-UHFFFAOYSA-N 0 0 271.320 2.381 40 70 CEIBRN COc1ccc2ccc(OC)c(-c3nnc(N)o3)c2c1 ZINC000216825766 227930260 /nfs/dbraw/zinc/93/02/60/227930260.db2.gz HVNGLMCROLLUNY-UHFFFAOYSA-N 0 0 271.276 2.489 40 70 CEIBRN CCCNC(=O)CCc1c(C)[nH]c2ccccc2c1=O ZINC000217432349 370195406 /nfs/dbraw/zinc/19/54/06/370195406.db2.gz BFAWYVSOKWKIOA-UHFFFAOYSA-N 0 0 272.348 2.295 40 70 CEIBRN Nc1nnc(-c2cccc(OCc3cccnc3)c2)o1 ZINC000216843665 394453141 /nfs/dbraw/zinc/45/31/41/394453141.db2.gz JCUSATUMAYXHMF-UHFFFAOYSA-N 0 0 268.276 2.293 40 70 CEIBRN COc1ccc(-c2nnc([C@H]3CCCN(C=O)C3)o2)cc1 ZINC000216663727 414843139 /nfs/dbraw/zinc/84/31/39/414843139.db2.gz DTBXVFVDUBPAFL-LBPRGKRZSA-N 0 0 287.319 2.081 40 70 CEIBRN O=C(N1CCOCC1)[C@@]12C[C@@H]3C[C@@H](C[C@@H](C3)C1)CC2 ZINC000217773145 262344451 /nfs/dbraw/zinc/34/44/51/262344451.db2.gz CNZMPJKXHVCMIY-FXDBZKHDSA-N 0 0 263.381 2.452 40 70 CEIBRN Cc1c(C(N)=O)c2ccccc2n1Cc1cccnc1 ZINC000216947492 370192278 /nfs/dbraw/zinc/19/22/78/370192278.db2.gz BLNZPXILIWLYIJ-UHFFFAOYSA-N 0 0 265.316 2.492 40 70 CEIBRN O=C(N1CCOCC1)[C@@]12C[C@H]3C[C@@H](C1)C[C@](Cl)(C3)C2 ZINC000217747477 538888018 /nfs/dbraw/zinc/88/80/18/538888018.db2.gz CESVVADNQWIQSU-IKARSPCKSA-N 0 0 283.799 2.423 40 70 CEIBRN Cn1ccnc1CN1CCC[C@H](c2nccs2)C1 ZINC000160892231 367041352 /nfs/dbraw/zinc/04/13/52/367041352.db2.gz ZKCXGSZJHMBION-NSHDSACASA-N 0 0 262.382 2.256 40 70 CEIBRN CC[C@H](C)OC(=O)Cc1cc(OC)c(OC)cc1N ZINC000217675452 394455384 /nfs/dbraw/zinc/45/53/84/394455384.db2.gz HPCUFXRCZLNUQG-VIFPVBQESA-N 0 0 267.325 2.170 40 70 CEIBRN COCCCc1cc(=O)[nH]c(Cc2ccccc2)n1 ZINC000217787925 394456165 /nfs/dbraw/zinc/45/61/65/394456165.db2.gz SYCUAKOBQZWSCG-UHFFFAOYSA-N 0 0 258.321 2.352 40 70 CEIBRN CCCCOC(=O)Cc1cc(OC)c(OC)cc1N ZINC000217675549 394455486 /nfs/dbraw/zinc/45/54/86/394455486.db2.gz MTTXRZSMPHRKJI-UHFFFAOYSA-N 0 0 267.325 2.172 40 70 CEIBRN NC(=O)c1cn(Cc2cccnc2)c2ccccc12 ZINC000216947434 370191745 /nfs/dbraw/zinc/19/17/45/370191745.db2.gz LRALTYMLLKKGMW-UHFFFAOYSA-N 0 0 251.289 2.184 40 70 CEIBRN COCCCc1cc(=O)[nH]c(-c2cnn(C(C)C)c2)n1 ZINC000217789724 330473225 /nfs/dbraw/zinc/47/32/25/330473225.db2.gz VYAQUSYZXMULPM-UHFFFAOYSA-N 0 0 276.340 2.206 40 70 CEIBRN NC(=O)c1cn(C(=O)c2cccs2)c2ccccc12 ZINC000216951402 370191441 /nfs/dbraw/zinc/19/14/41/370191441.db2.gz RWZLDZDFXYKHIX-UHFFFAOYSA-N 0 0 270.313 2.490 40 70 CEIBRN O=C(N[C@@]12C[C@H]3C[C@@H](C1)C[C@](Cl)(C3)C2)N1CCOCC1 ZINC000217504961 370196776 /nfs/dbraw/zinc/19/67/76/370196776.db2.gz AKWPHHSMSLOHBO-IKARSPCKSA-N 0 0 298.814 2.358 40 70 CEIBRN Cc1ccccc1Cn1cc([C@@H]2OCCS2)nn1 ZINC000216749148 394453190 /nfs/dbraw/zinc/45/31/90/394453190.db2.gz MEBJVQPBGFXETF-CYBMUJFWSA-N 0 0 261.350 2.397 40 70 CEIBRN CC(C)Oc1ccc(C#N)cc1S(=O)(=O)Cl ZINC000130257853 265878891 /nfs/dbraw/zinc/87/88/91/265878891.db2.gz WFEKEAQYVABKTK-UHFFFAOYSA-N 0 0 259.714 2.273 40 70 CEIBRN Nc1nnc(-c2ccc(OCc3cccnc3)cc2)o1 ZINC000216844050 394453183 /nfs/dbraw/zinc/45/31/83/394453183.db2.gz GXDLQPHBLACCLV-UHFFFAOYSA-N 0 0 268.276 2.293 40 70 CEIBRN Cc1ccccc1-c1nnc([C@H]2CCCN(C=O)C2)o1 ZINC000216662451 414843074 /nfs/dbraw/zinc/84/30/74/414843074.db2.gz ZRFYJOHOICJPSE-LBPRGKRZSA-N 0 0 271.320 2.381 40 70 CEIBRN CN1CCN(c2cc(Nc3cccc(F)c3)ncn2)CC1 ZINC000216846409 262341393 /nfs/dbraw/zinc/34/13/93/262341393.db2.gz QDVMUTQCMLSGFN-UHFFFAOYSA-N 0 0 287.342 2.111 40 70 CEIBRN Cn1ccnc1CN1CCC[C@@H](c2nccs2)C1 ZINC000160892368 367041561 /nfs/dbraw/zinc/04/15/61/367041561.db2.gz ZKCXGSZJHMBION-LLVKDONJSA-N 0 0 262.382 2.256 40 70 CEIBRN Nc1n[nH]c(-c2ccccc2)c1CC(=O)N1CCCCC1 ZINC000217815444 370201835 /nfs/dbraw/zinc/20/18/35/370201835.db2.gz JMSCRPUMSLCUDT-UHFFFAOYSA-N 0 0 284.363 2.214 40 70 CEIBRN COc1ccc(C(=O)n2cc(C(N)=O)c3ccccc32)cc1 ZINC000216957526 370192011 /nfs/dbraw/zinc/19/20/11/370192011.db2.gz MSRCROHNQPUZLC-UHFFFAOYSA-N 0 0 294.310 2.437 40 70 CEIBRN CCc1cc(=O)[nH]c(C2(COCC(C)C)CC2)n1 ZINC000217797358 394456218 /nfs/dbraw/zinc/45/62/18/394456218.db2.gz UIJRBPHGKJSGCY-UHFFFAOYSA-N 0 0 250.342 2.449 40 70 CEIBRN COCCNC(=O)[C@@]12C[C@H]3C[C@@H](C1)C[C@](Cl)(C3)C2 ZINC000217754679 327925420 /nfs/dbraw/zinc/92/54/20/327925420.db2.gz GBFFFDVPNZZGTC-VWUVDNNOSA-N 0 0 271.788 2.327 40 70 CEIBRN O=CN1CCC[C@H](c2nnc(-c3ccc(F)cc3)o2)C1 ZINC000216661788 414843109 /nfs/dbraw/zinc/84/31/09/414843109.db2.gz PIQGDYLNFKNHDD-NSHDSACASA-N 0 0 275.283 2.212 40 70 CEIBRN COc1ccccc1-c1nnc([C@H]2CCCN(C=O)C2)o1 ZINC000216663086 414843197 /nfs/dbraw/zinc/84/31/97/414843197.db2.gz KFMQKBSJBLLUQI-NSHDSACASA-N 0 0 287.319 2.081 40 70 CEIBRN Fc1ccc(Cn2cc([C@H]3OCCS3)nn2)cc1 ZINC000216749994 394453254 /nfs/dbraw/zinc/45/32/54/394453254.db2.gz URMDKOSZAWQKMN-LBPRGKRZSA-N 0 0 265.313 2.228 40 70 CEIBRN COc1cc(N)c(CC(=O)Nc2ccccc2)cc1OC ZINC000217671264 400307904 /nfs/dbraw/zinc/30/79/04/400307904.db2.gz GIQIQUGJCHFGSP-UHFFFAOYSA-N 0 0 286.331 2.467 40 70 CEIBRN Cc1ccccc1-c1nnc(C2CCN(C=O)CC2)o1 ZINC000216639872 189705932 /nfs/dbraw/zinc/70/59/32/189705932.db2.gz XZIAOGUCVASEAE-UHFFFAOYSA-N 0 0 271.320 2.381 40 70 CEIBRN CCOC(=O)c1ccc(-c2ccc(C(N)=O)o2)cc1 ZINC000216910036 266098226 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