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)[C@@H]1CN(C)CCN1c1nc(C(C)(C)C)ns1 ZINC000159579462 519804381 /nfs/dbraw/zinc/80/43/81/519804381.db2.gz WSISXZWSYCQCRD-NSHDSACASA-N 0 1 282.457 2.612 20 70 CFIDMN Cc1ccc(CCCC(=O)N2C[C@H]3CCC[C@@H](C2)N3)cc1 ZINC000160682017 524309898 /nfs/dbraw/zinc/30/98/98/524309898.db2.gz ONEXNEYLZNHNIK-CALCHBBNSA-N 0 1 286.419 2.671 20 70 CFIDMN C[C@H]1CC[C@@H](C(N)=O)CN1Cc1ccc(Cl)c(F)c1 ZINC000159693542 524341335 /nfs/dbraw/zinc/34/13/35/524341335.db2.gz SLFYVPADPRUXJO-GXSJLCMTSA-N 0 1 284.762 2.565 20 70 CFIDMN Cc1cccc([C@@H]2CCCN2Cc2cccc(C(N)=O)c2)n1 ZINC000159879056 524852207 /nfs/dbraw/zinc/85/22/07/524852207.db2.gz HXGBXHOUZWSKAK-KRWDZBQOSA-N 0 1 295.386 2.826 20 70 CFIDMN C[C@@H](NC(=O)[C@H](N)c1ccccc1)[C@H](C)c1ccccc1 ZINC000160892301 525288031 /nfs/dbraw/zinc/28/80/31/525288031.db2.gz YVVLOEKUQAOTNH-JJRVBVJISA-N 0 1 282.387 2.995 20 70 CFIDMN Cc1ccc(-c2n[nH]c(NC(=O)c3occc3C)n2)o1 ZINC000160399004 525851776 /nfs/dbraw/zinc/85/17/76/525851776.db2.gz SVIFGPFOBXFWGR-UHFFFAOYSA-N 0 1 272.264 2.527 20 70 CFIDMN Cc1ccc(-c2n[nH]c(NC(=O)c3oc(C)cc3C)n2)o1 ZINC000160259979 525852916 /nfs/dbraw/zinc/85/29/16/525852916.db2.gz DHTNPCVGWARIBH-UHFFFAOYSA-N 0 1 286.291 2.835 20 70 CFIDMN O=C(c1ccc2ccccc2c1)N1C[C@H]2CCC[C@@H](C1)N2 ZINC000159884299 526733951 /nfs/dbraw/zinc/73/39/51/526733951.db2.gz XSOCGVUAUHSGLD-CALCHBBNSA-N 0 1 280.371 2.806 20 70 CFIDMN Cc1nc2ccccn2c1CN1CCS[C@H](C)[C@@H]1C ZINC000160501768 282091402 /nfs/dbraw/zinc/09/14/02/282091402.db2.gz GGZKXPZOXLXOPQ-QWHCGFSZSA-N 0 1 275.421 2.969 20 70 CFIDMN Cc1ccc(-c2n[nH]c(NC(=O)c3cccnc3)c2C)o1 ZINC000161503214 232252312 /nfs/dbraw/zinc/25/23/12/232252312.db2.gz PHSFRCSTDSYUSI-UHFFFAOYSA-N 0 1 282.303 2.934 20 70 CFIDMN Fc1ccc2c(c1)nccc2N1CCC(n2ccnn2)CC1 ZINC000160194707 136708920 /nfs/dbraw/zinc/70/89/20/136708920.db2.gz DHHSYENSVYKMBR-UHFFFAOYSA-N 0 1 297.337 2.807 20 70 CFIDMN C[C@@H](C1CC1)N(C)Cc1nnc(-c2ccccc2)n1C ZINC000160853956 348021570 /nfs/dbraw/zinc/02/15/70/348021570.db2.gz JGVWWDYDIRUWRJ-LBPRGKRZSA-N 0 1 270.380 2.712 20 70 CFIDMN O=C(NCC1(C2CC2)CCC1)c1cccc(-c2nnc[nH]2)c1 ZINC000160001050 378742306 /nfs/dbraw/zinc/74/23/06/378742306.db2.gz HNJATYZNPDZPGC-UHFFFAOYSA-N 0 1 296.374 2.782 20 70 CFIDMN CC[C@H](NCc1ccc(OC(C)C)nc1)c1cnn(C)c1 ZINC000160037882 378745047 /nfs/dbraw/zinc/74/50/47/378745047.db2.gz SGDFMMFKVHNKBI-HNNXBMFYSA-N 0 1 288.395 2.843 20 70 CFIDMN CCc1nnc(CN2C[C@@H](c3ccccc3)C(C)(C)C2)[nH]1 ZINC000159369946 378705788 /nfs/dbraw/zinc/70/57/88/378705788.db2.gz VIUOPMIENGURBF-AWEZNQCLSA-N 0 1 284.407 2.993 20 70 CFIDMN C[C@@H]1CCC[C@@H](NC(=O)c2cccc(-c3nnc[nH]3)c2)C1 ZINC000159453083 378710308 /nfs/dbraw/zinc/71/03/08/378710308.db2.gz ZBSFGEQTQUJSBT-BXUZGUMPSA-N 0 1 284.363 2.780 20 70 CFIDMN CCc1ccc(OC(=O)c2[nH]nc3c2CCC3)c(OC)c1 ZINC000159719282 378726220 /nfs/dbraw/zinc/72/62/20/378726220.db2.gz QFUFMAZWKUUZNR-UHFFFAOYSA-N 0 1 286.331 2.689 20 70 CFIDMN CN(C)c1cccc(CN(C)Cc2cccnc2)c1 ZINC000159788642 378730187 /nfs/dbraw/zinc/73/01/87/378730187.db2.gz HWFQHLHCYNTQRV-UHFFFAOYSA-N 0 1 255.365 2.780 20 70 CFIDMN CC(C)(C)c1nsc(N2CCCC[C@H]2c2nnc[nH]2)n1 ZINC000160296727 378762443 /nfs/dbraw/zinc/76/24/43/378762443.db2.gz WKSUOTGTTWTLGP-VIFPVBQESA-N 0 1 292.412 2.685 20 70 CFIDMN COCCNCc1cccc(Br)c1Cl ZINC000160397500 378768573 /nfs/dbraw/zinc/76/85/73/378768573.db2.gz ZNUHRGNDKVMCQY-UHFFFAOYSA-N 0 1 278.577 2.839 20 70 CFIDMN CC[C@H](NCCNC(=O)C(C)C)c1ccc(F)cc1F ZINC000160660900 378789918 /nfs/dbraw/zinc/78/99/18/378789918.db2.gz GNWBFEMKJUPVLC-AWEZNQCLSA-N 0 1 284.350 2.778 20 70 CFIDMN C[C@H](c1ccccc1)N1CCN(Cc2ccncc2)CC1 ZINC000161199787 378829987 /nfs/dbraw/zinc/82/99/87/378829987.db2.gz COWRTHQNSNORIC-MRXNPFEDSA-N 0 1 281.403 2.960 20 70 CFIDMN C[C@H](NC[C@@H]1CSCCS1)c1cscn1 ZINC000161220730 378830491 /nfs/dbraw/zinc/83/04/91/378830491.db2.gz IIOOCJBRGFNQLQ-DTWKUNHWSA-N 0 1 260.453 2.642 20 70 CFIDMN C[C@@H](NC[C@H]1CSCCS1)c1cscn1 ZINC000161221081 378831062 /nfs/dbraw/zinc/83/10/62/378831062.db2.gz IIOOCJBRGFNQLQ-BDAKNGLRSA-N 0 1 260.453 2.642 20 70 CFIDMN C[C@H](NCc1ccccc1CS(C)(=O)=O)c1ccco1 ZINC000160947872 378812115 /nfs/dbraw/zinc/81/21/15/378812115.db2.gz VWKXPCKAMKADOB-LBPRGKRZSA-N 0 1 293.388 2.675 20 70 CFIDMN COc1cc([C@@H](C)NCC(=O)NC(C)C)ccc1SC ZINC000160979241 378813699 /nfs/dbraw/zinc/81/36/99/378813699.db2.gz JTPOUVWETHRDGO-LLVKDONJSA-N 0 1 296.436 2.592 20 70 CFIDMN Cc1cc(C[C@H](C)NC(=O)[C@H](C)c2cccs2)n[nH]1 ZINC000161176659 378828281 /nfs/dbraw/zinc/82/82/81/378828281.db2.gz SANBWFXDOZEKOI-GXSJLCMTSA-N 0 1 277.393 2.631 20 70 CFIDMN Cc1cc(C[C@H](C)NC(=O)[C@H](C)CC2CCCC2)n[nH]1 ZINC000161293457 378836809 /nfs/dbraw/zinc/83/68/09/378836809.db2.gz OWPUFFCHURSUOF-NEPJUHHUSA-N 0 1 277.412 2.982 20 70 CFIDMN Cc1ccc(CN[C@@H](C)c2ccc([S@@](C)=O)cc2)cn1 ZINC000161301712 378837995 /nfs/dbraw/zinc/83/79/95/378837995.db2.gz YJVLTURCLCIURB-RBZFPXEDSA-N 0 1 288.416 2.978 20 70 CFIDMN Cc1nc2ccccn2c1CN1CCS[C@H](C)C1 ZINC000159796047 322328495 /nfs/dbraw/zinc/32/84/95/322328495.db2.gz XNFYLAJDIIHZDZ-LLVKDONJSA-N 0 1 261.394 2.580 20 70 CFIDMN CCc1cc(=O)[n-]c(C[N@@H+]2CCC[C@H]2Cc2ccccc2)n1 ZINC000160654527 322341291 /nfs/dbraw/zinc/34/12/91/322341291.db2.gz WAQZAGSUGANUEJ-INIZCTEOSA-N 0 1 297.402 2.952 20 70 CFIDMN CCc1cc(=O)[n-]c(C[N@H+]2CCC[C@H]2Cc2ccccc2)n1 ZINC000160654527 322341293 /nfs/dbraw/zinc/34/12/93/322341293.db2.gz WAQZAGSUGANUEJ-INIZCTEOSA-N 0 1 297.402 2.952 20 70 CFIDMN CC[C@@H](OC1CCCC1)C(=O)N[C@H](C)Cc1cc(C)[nH]n1 ZINC000161168523 322348199 /nfs/dbraw/zinc/34/81/99/322348199.db2.gz LKWXZXODJAKAFA-IAQYHMDHSA-N 0 1 293.411 2.503 20 70 CFIDMN Cc1cc(C[C@@H](C)NC(=O)c2cccc3ncccc32)n[nH]1 ZINC000161193975 322348620 /nfs/dbraw/zinc/34/86/20/322348620.db2.gz UVBMZRNYQJNNEW-LLVKDONJSA-N 0 1 294.358 2.627 20 70 CFIDMN Cc1ccc2nc(SCc3ccnn3C)[nH]c2c1 ZINC000161203001 322348806 /nfs/dbraw/zinc/34/88/06/322348806.db2.gz SSUWQOODDQZJJC-UHFFFAOYSA-N 0 1 258.350 2.897 20 70 CFIDMN Cc1cc(C[C@@H](C)NC(=O)CSCCC(C)C)n[nH]1 ZINC000161405919 322351019 /nfs/dbraw/zinc/35/10/19/322351019.db2.gz LIUAHFQHTSLTAH-LLVKDONJSA-N 0 1 283.441 2.545 20 70 CFIDMN Cc1cc(C[C@H](C)NC(=O)c2ccc(Cl)cc2)n[nH]1 ZINC000161459649 322352096 /nfs/dbraw/zinc/35/20/96/322352096.db2.gz GNQVWNIIFLJFLK-VIFPVBQESA-N 0 1 277.755 2.733 20 70 CFIDMN Cc1cc(C[C@H](C)NC(=O)CCc2ccc(C)cc2)n[nH]1 ZINC000161488469 322352314 /nfs/dbraw/zinc/35/23/14/322352314.db2.gz HHLXUOZSNHGVNV-ZDUSSCGKSA-N 0 1 285.391 2.707 20 70 CFIDMN CC[C@@H]1CN(Cc2c(C)nc3ccccn32)CCS1 ZINC000160883707 523450383 /nfs/dbraw/zinc/45/03/83/523450383.db2.gz GKBAUUOHISBUPC-CYBMUJFWSA-N 0 1 275.421 2.970 20 70 CFIDMN CN(Cc1nc(-c2ccccc2)c[nH]1)C1CCOCC1 ZINC000160708474 523545249 /nfs/dbraw/zinc/54/52/49/523545249.db2.gz PXTZLUCHHYNAHJ-UHFFFAOYSA-N 0 1 271.364 2.688 20 70 CFIDMN C[C@@H](C(=O)N1C[C@H]2CCC[C@@H](C1)N2)c1cc2ccccc2o1 ZINC000160220573 524148085 /nfs/dbraw/zinc/14/80/85/524148085.db2.gz LCILLHOUBKSSNI-YUELXQCFSA-N 0 1 298.386 2.889 20 70 CFIDMN C[C@@H]1CC[C@H](C(N)=O)CN1Cc1ccc(F)c(Cl)c1 ZINC000159561222 524645196 /nfs/dbraw/zinc/64/51/96/524645196.db2.gz UPZSIAWKMNDUHE-KOLCDFICSA-N 0 1 284.762 2.565 20 70 CFIDMN C[C@@H]1CC[C@H](C(N)=O)CN1Cc1cccc(Cl)c1F ZINC000159675085 524645934 /nfs/dbraw/zinc/64/59/34/524645934.db2.gz NDXKTWWISKPUCK-KOLCDFICSA-N 0 1 284.762 2.565 20 70 CFIDMN Cc1ccc(-c2n[nH]c(NC(=O)C[C@@H](C)C(C)C)n2)o1 ZINC000160212203 525846820 /nfs/dbraw/zinc/84/68/20/525846820.db2.gz HVBSMWAIYQTKMO-SECBINFHSA-N 0 1 276.340 2.994 20 70 CFIDMN Cc1ccc(-c2n[nH]c(NC(=O)c3cc(Cl)c[nH]3)n2)o1 ZINC000160360913 525851017 /nfs/dbraw/zinc/85/10/17/525851017.db2.gz KQXYZYBZWMSIQW-UHFFFAOYSA-N 0 1 291.698 2.607 20 70 CFIDMN c1ccc2oc(C3CCN(Cc4cncnc4)CC3)nc2c1 ZINC000161047883 526520616 /nfs/dbraw/zinc/52/06/16/526520616.db2.gz PCIOXTRIZZVCPQ-UHFFFAOYSA-N 0 1 294.358 2.997 20 70 CFIDMN N[C@H](C(=O)NC[C@@H]1CCc2ccccc21)c1ccccc1 ZINC000159730960 527380317 /nfs/dbraw/zinc/38/03/17/527380317.db2.gz HEARZBUMLJGJIU-RDJZCZTQSA-N 0 1 280.371 2.533 20 70 CFIDMN Cc1noc(C)c1[C@H](C)NC(=O)c1cccc2nc[nH]c21 ZINC000159542976 545586969 /nfs/dbraw/zinc/58/69/69/545586969.db2.gz RNUHUAVQPSZOQU-QMMMGPOBSA-N 0 1 284.319 2.659 20 70 CFIDMN C[C@@H]1CN(C(=O)c2cc3ccc(F)cc3s2)C[C@@H](C)N1 ZINC000161204192 539783457 /nfs/dbraw/zinc/78/34/57/539783457.db2.gz JUPPHOCBKIOPSO-NXEZZACHSA-N 0 1 292.379 2.863 20 70 CFIDMN NC(=O)c1cnccc1N[C@H]1CCO[C@@H](c2ccccc2)C1 ZINC000160550495 188480339 /nfs/dbraw/zinc/48/03/39/188480339.db2.gz NJBHLVLQAGHWIN-XJKSGUPXSA-N 0 1 297.358 2.513 20 70 CFIDMN CC(C)(NC(=O)c1ccc(CN)o1)c1cccc(F)c1 ZINC000159643280 540660667 /nfs/dbraw/zinc/66/06/67/540660667.db2.gz VGQWUSBIYUORBK-UHFFFAOYSA-N 0 1 276.311 2.543 20 70 CFIDMN Cc1ccc(-c2n[nH]c(NC(=O)[C@H]3C[C@H]3C)c2C)o1 ZINC000161405745 541626864 /nfs/dbraw/zinc/62/68/64/541626864.db2.gz IJSKJBUCLUOGAK-XCBNKYQSSA-N 0 1 259.309 2.881 20 70 CFIDMN CN(C)c1ccc(CN[C@@H]2CCCc3occc32)cn1 ZINC000159979459 378740318 /nfs/dbraw/zinc/74/03/18/378740318.db2.gz IIHXWUOKTXUMQX-CQSZACIVSA-N 0 1 271.364 2.908 20 70 CFIDMN CCn1cc([C@H](C)NCc2ccc(OC(C)C)nc2)cn1 ZINC000160035969 378744996 /nfs/dbraw/zinc/74/49/96/378744996.db2.gz VPKLIPCLHWVSNY-ZDUSSCGKSA-N 0 1 288.395 2.936 20 70 CFIDMN CCSCC[C@@H](C)NC(=O)[C@](C)(N)c1ccccc1 ZINC000160209666 378755104 /nfs/dbraw/zinc/75/51/04/378755104.db2.gz KEROTBBKYBRURU-IUODEOHRSA-N 0 1 280.437 2.508 20 70 CFIDMN O=C(c1ccccc1CCc1ccccc1)N1CCNCC1 ZINC000159410189 378707516 /nfs/dbraw/zinc/70/75/16/378707516.db2.gz DTROOHNDTKHMMQ-UHFFFAOYSA-N 0 1 294.398 2.517 20 70 CFIDMN CC(C)[C@H](C(=O)N1CCNCC1)c1cccc(Cl)c1 ZINC000159393857 378707785 /nfs/dbraw/zinc/70/77/85/378707785.db2.gz ZGMHOTXMXNKUGK-AWEZNQCLSA-N 0 1 280.799 2.511 20 70 CFIDMN Cc1cccc(C(C)C)c1NC(=O)[C@H](C)N(C)C[C@@H](C)O ZINC000159559038 378716694 /nfs/dbraw/zinc/71/66/94/378716694.db2.gz QPRYSSYHEOPGMT-KGLIPLIRSA-N 0 1 292.423 2.758 20 70 CFIDMN CCc1nc(CN[C@@H](CC)c2ccc(OC)cc2)n[nH]1 ZINC000160274969 378761076 /nfs/dbraw/zinc/76/10/76/378761076.db2.gz RSCXAESKEUSTMX-ZDUSSCGKSA-N 0 1 274.368 2.617 20 70 CFIDMN CC[C@]1(C)CCCN(C(=O)[C@H]2Cc3ccccc3CN2)C1 ZINC000160776836 378798841 /nfs/dbraw/zinc/79/88/41/378798841.db2.gz KMJCUJAUJFNLGP-SJLPKXTDSA-N 0 1 286.419 2.740 20 70 CFIDMN CCCCS[C@@H](C)C(=O)N[C@@H](C)Cc1cc(C)[nH]n1 ZINC000161271058 378833699 /nfs/dbraw/zinc/83/36/99/378833699.db2.gz CPCMAQRTYDVIBF-JQWIXIFHSA-N 0 1 283.441 2.687 20 70 CFIDMN CSc1ccc([C@H](C)NCC(=O)NC(C)C)cc1F ZINC000160936032 378811797 /nfs/dbraw/zinc/81/17/97/378811797.db2.gz UNZKKHCZOGMCEV-JTQLQIEISA-N 0 1 284.400 2.723 20 70 CFIDMN CCc1cc(=O)[nH]c(CN(C)CCc2ccc(F)cc2)n1 ZINC000160982757 378813110 /nfs/dbraw/zinc/81/31/10/378813110.db2.gz ARLSOXGYYZRNEY-UHFFFAOYSA-N 0 1 289.354 2.558 20 70 CFIDMN CC[C@H](C)[N@@H+](C)CCNC(=O)c1cc(Cl)ccc1O ZINC000217405475 393756685 /nfs/dbraw/zinc/75/66/85/393756685.db2.gz XZJZSHLUNYYUPC-JTQLQIEISA-N 0 1 284.787 2.506 20 70 CFIDMN CC[C@H](C)[N@H+](C)CCNC(=O)c1cc(Cl)ccc1[O-] ZINC000217405475 393756688 /nfs/dbraw/zinc/75/66/88/393756688.db2.gz XZJZSHLUNYYUPC-JTQLQIEISA-N 0 1 284.787 2.506 20 70 CFIDMN CC[C@H](C)[N@@H+](C)CCNC(=O)c1cc(Cl)ccc1[O-] ZINC000217405475 393756690 /nfs/dbraw/zinc/75/66/90/393756690.db2.gz XZJZSHLUNYYUPC-JTQLQIEISA-N 0 1 284.787 2.506 20 70 CFIDMN Cc1ccc(-c2n[nH]c(NC(=O)c3cscn3)c2C)o1 ZINC000161468000 394367148 /nfs/dbraw/zinc/36/71/48/394367148.db2.gz SFMUPBATQDXXNK-UHFFFAOYSA-N 0 1 288.332 2.995 20 70 CFIDMN Cc1c(CN[C@H]2CCc3cc(F)ccc32)cnn1C ZINC000161216884 280227732 /nfs/dbraw/zinc/22/77/32/280227732.db2.gz ZNSCQACWPFYHFQ-HNNXBMFYSA-N 0 1 259.328 2.645 20 70 CFIDMN COc1ccc(C)cc1C[N@@H+](C)C[C@@H]1CCC[C@@H]1O ZINC000159458728 322323175 /nfs/dbraw/zinc/32/31/75/322323175.db2.gz QXXJZDRJRWCXOM-ZFWWWQNUSA-N 0 1 263.381 2.596 20 70 CFIDMN COc1cccc([C@H](CNC(=O)C2=CCCC2)N(C)C)c1 ZINC000159649128 322325540 /nfs/dbraw/zinc/32/55/40/322325540.db2.gz QLBMVDLZERXARA-INIZCTEOSA-N 0 1 288.391 2.524 20 70 CFIDMN CCCCCNC(=O)CN(CCc1nccs1)C(C)C 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