smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cn1ncc2c1CN(C(F)(F)c1cc(Cl)nnc1C(=O)[O-])C[C@@H]2COc1cccnc1 ZINC001164687189 719601717 /nfs/dbraw/zinc/60/17/17/719601717.db2.gz RNCIEWNIHLOHBD-LLVKDONJSA-N -1 0 450.833 2.684 20 0 JFADRM O=C([O-])c1nnc(Cl)cc1C(F)(F)N1CCC2(C1)CCN(C(=O)c1cccnc1)CC2 ZINC001164861993 720894818 /nfs/dbraw/zinc/89/48/18/720894818.db2.gz ZZTRQSMUDANQDU-UHFFFAOYSA-N -1 0 451.861 2.901 20 0 JFADRM O=C([O-])c1nnc(Cl)cc1C(F)(F)N1CC[C@@]2(C1)C[C@@H](NC(=O)c1ccccc1)CCO2 ZINC001164863858 720903517 /nfs/dbraw/zinc/90/35/17/720903517.db2.gz ZOVSOSXCTUDUBK-XOBRGWDASA-N -1 0 466.872 2.931 20 0 JFADRM O=C(NCCNC(=O)c1cc(S(=O)(=O)Nc2ccc(Cl)cc2)ccc1Cl)c1cnccn1 ZINC001263847863 1059501510 /nfs/dbraw/zinc/50/15/10/1059501510.db2.gz ZNSQHBMQWBLEEY-UHFFFAOYSA-N -1 0 494.360 2.744 20 0 JFADRM COc1ccccc1[N-]S(=O)(=O)c1ccc(C)c(C(=O)N2CCC[C@H](C(=O)N(C)C)C2)c1 ZINC001263973452 1059503157 /nfs/dbraw/zinc/50/31/57/1059503157.db2.gz AGMTYVAYUWOUQH-KRWDZBQOSA-N -1 0 459.568 2.745 20 0 JFADRM Cc1nn(CC(F)F)cc1C(=O)Nc1ccc(S(=O)(=O)[N-]c2cc(C)nc(C)n2)cc1 ZINC001264072271 1059515230 /nfs/dbraw/zinc/51/52/30/1059515230.db2.gz HUXLPNMQUKAXBI-UHFFFAOYSA-N -1 0 450.471 2.917 20 0 JFADRM COc1ccc(NC(=O)c2ccc(C[N-]C(=O)C(F)(F)F)o2)cc1-n1nnnc1C1CC1 ZINC001265980736 1059952658 /nfs/dbraw/zinc/95/26/58/1059952658.db2.gz UFULIEAKTRRULG-UHFFFAOYSA-N -1 0 450.377 2.572 20 0 JFADRM COc1ncnc([N-]S(=O)(=O)c2ccc(NC(=O)COc3ccccc3C)cc2)c1OC ZINC001266226283 1059975047 /nfs/dbraw/zinc/97/50/47/1059975047.db2.gz RLOJXVSBKIZPAI-UHFFFAOYSA-N -1 0 458.496 2.621 20 0 JFADRM C[C@@]1(C(=O)N2C[C@@H]([N-]C(=O)C(F)(F)F)CC[C@H]2C(F)(F)F)Cc2ccccc2C(=O)O1 ZINC001279303853 1059982423 /nfs/dbraw/zinc/98/24/23/1059982423.db2.gz VYCZOOMINVVYBC-BNLOLNQZSA-N -1 0 452.351 2.759 20 0 JFADRM Cc1ccc(C(=O)N2CC[C@@H](C)[C@@H]([N-]C(=O)C(F)(F)F)C2)cc1S(=O)(=O)NC1CCCC1 ZINC001289870155 1061553200 /nfs/dbraw/zinc/55/32/00/1061553200.db2.gz GDBVYQRMUVALCB-DYVFJYSZSA-N -1 0 475.533 2.745 20 0 JFADRM COC(=O)C[C@H]1CN(C(=O)c2cc(Cl)ccc2[N-]S(=O)(=O)c2ccccc2)CCO1 ZINC001294112465 1061595100 /nfs/dbraw/zinc/59/51/00/1061595100.db2.gz UFNQJICJNICKGF-HNNXBMFYSA-N -1 0 452.916 2.545 20 0 JFADRM COc1ccc([N-]S(=O)(=O)c2cc(C(=O)NCCNC(=O)C(C)(C)C)ccc2F)cc1 ZINC001294155494 1061638863 /nfs/dbraw/zinc/63/88/63/1061638863.db2.gz FVTWUARQNRFUEZ-UHFFFAOYSA-N -1 0 451.520 2.527 20 0 JFADRM COc1ccccc1[N-]S(=O)(=O)c1cc(NC(=O)C2=COCC2)ccc1N1CCOCC1 ZINC001290096914 1061829096 /nfs/dbraw/zinc/82/90/96/1061829096.db2.gz PINAOTXXXSNMJZ-UHFFFAOYSA-N -1 0 459.524 2.575 20 0 JFADRM COc1ccccc1[N-]S(=O)(=O)c1ccc(C)c(C(=O)N[C@@H]2CC(=O)N(C(C)(C)C)C2)c1 ZINC001294446043 1061994238 /nfs/dbraw/zinc/99/42/38/1061994238.db2.gz AREPKDZALLLXLM-MRXNPFEDSA-N -1 0 459.568 2.934 20 0 JFADRM O=C(Cc1ccc([N-]S(=O)(=O)c2cccs2)cc1)NCCn1c(=O)[nH]c2ccccc21 ZINC001294447036 1061995029 /nfs/dbraw/zinc/99/50/29/1061995029.db2.gz OJWRSAUTPDRPRV-UHFFFAOYSA-N -1 0 456.549 2.963 20 0 JFADRM CCN1C[C@H](CN(C)C(=O)c2cc(S(=O)(=O)N3CCCC3)ccc2[O-])Oc2ccccc21 ZINC001290362353 1062071605 /nfs/dbraw/zinc/07/16/05/1062071605.db2.gz CXWQCDCDKCSDGB-KRWDZBQOSA-N -1 0 459.568 2.536 20 0 JFADRM Cn1cc(NC(=O)c2cc3ccccc3cc2[N-]S(C)(=O)=O)cc(Br)c1=O ZINC001294598130 1062108413 /nfs/dbraw/zinc/10/84/13/1062108413.db2.gz CPNMEVXTRLXMCA-UHFFFAOYSA-N -1 0 450.314 2.925 20 0 JFADRM CN(C)S(=O)(=O)c1ccc([O-])c(C(=O)Nc2ccc(N3CCc4sccc4C3)nc2)c1 ZINC001290637603 1062520521 /nfs/dbraw/zinc/52/05/21/1062520521.db2.gz UJQWMUDQYIIMHS-UHFFFAOYSA-N -1 0 458.565 2.914 20 0 JFADRM CCCNC(=O)CCn1c(-c2cccnc2)nnc1N(C)Cc1nc(=O)c2sccc2[n-]1 ZINC001294849853 1062550566 /nfs/dbraw/zinc/55/05/66/1062550566.db2.gz OUSJCPDELUVBRS-UHFFFAOYSA-N -1 0 452.544 2.603 20 0 JFADRM O=C(c1cccc([N-]S(=O)(=O)C(F)(F)F)c1)N1CCS(=O)(=O)C2(CCCCC2)C1 ZINC001294967447 1062749077 /nfs/dbraw/zinc/74/90/77/1062749077.db2.gz PNZGLKSROOHWBP-UHFFFAOYSA-N -1 0 454.492 2.522 20 0 JFADRM COC(=O)COc1ccc(NC(=O)Cc2c(C)nc(-c3ncccn3)[n-]c2=O)c2ccccc12 ZINC001295049963 1062854584 /nfs/dbraw/zinc/85/45/84/1062854584.db2.gz AUUILGOXWBLXMJ-UHFFFAOYSA-N -1 0 459.462 2.834 20 0 JFADRM COC(=O)c1c(C)c(C(C)=O)[nH]c1CC(=O)Nc1cc(F)cc(C[N-]C(=O)C(F)(F)F)c1 ZINC001287531740 1062966780 /nfs/dbraw/zinc/96/67/80/1062966780.db2.gz KSIZRZJWOKXIAQ-UHFFFAOYSA-N -1 0 457.380 2.811 20 0 JFADRM COc1ccc(S(=O)(=O)[N-]c2ccccc2C(=O)N2CCCN(CC(F)F)CC2)cc1 ZINC001295165546 1062989474 /nfs/dbraw/zinc/98/94/74/1062989474.db2.gz JCBPUPSAYJSWBZ-UHFFFAOYSA-N -1 0 453.511 2.909 20 0 JFADRM COC1(CNC(=O)c2cc(S(=O)(=O)Nc3ccc(Cl)cc3)ccc2[O-])CCOCC1 ZINC001295342225 1063269579 /nfs/dbraw/zinc/26/95/79/1063269579.db2.gz ISZTVSOLIGAIJT-UHFFFAOYSA-N -1 0 454.932 2.772 20 0 JFADRM COc1cccc(OCCN2CCN(C(=O)c3nn(-c4cc(C)ccc4F)cc3[O-])CC2)c1 ZINC001295382654 1063355416 /nfs/dbraw/zinc/35/54/16/1063355416.db2.gz LJXXECRBJIVGBH-UHFFFAOYSA-N -1 0 454.502 2.871 20 0 JFADRM CCCCCN(CC(N)=O)C(=O)c1cc(S(=O)(=O)Nc2ccc(Cl)cc2)ccc1[O-] ZINC001295466712 1063472878 /nfs/dbraw/zinc/47/28/78/1063472878.db2.gz XHHNPHKFNZZBNS-UHFFFAOYSA-N -1 0 453.948 2.964 20 0 JFADRM COc1ccccc1[N-]S(=O)(=O)c1ccc(O)c(NC(=O)[C@H]2CCCc3nn(C)cc32)c1 ZINC001295505744 1063542399 /nfs/dbraw/zinc/54/23/99/1063542399.db2.gz UFTBJWRYHNFFFH-HNNXBMFYSA-N -1 0 456.524 2.994 20 0 JFADRM CCN(Cc1nc(=O)c2sccc2[n-]1)c1nnc(-c2ccccc2OC)n1CCC(=O)NC ZINC001295670334 1063710258 /nfs/dbraw/zinc/71/02/58/1063710258.db2.gz DTSKOEMBGDYHCR-UHFFFAOYSA-N -1 0 467.555 2.827 20 0 JFADRM COc1cccc(-c2cc(NC(=O)c3cc(S(=O)(=O)N4CCCC4)ccc3[O-])n(C)n2)c1 ZINC001295863694 1063895570 /nfs/dbraw/zinc/89/55/70/1063895570.db2.gz USAWGBRQRAKAOL-UHFFFAOYSA-N -1 0 456.524 2.838 20 0 JFADRM COCCCn1c(=O)c2ccc(C(=O)N[C@@H]3CC[C@H]4SCCS[C@H]34)cc2[n-]c1=S ZINC001295952178 1064004442 /nfs/dbraw/zinc/00/44/42/1064004442.db2.gz ABIHSZHRIFRMQW-DJIMGWMZSA-N -1 0 451.639 2.831 20 0 JFADRM C[C@H](CN(C)C(=O)c1ccccc1SCC(=O)Nc1ccc2c(c1)OCO2)c1nnn[n-]1 ZINC001296064985 1064130806 /nfs/dbraw/zinc/13/08/06/1064130806.db2.gz UGLNQABHKFVJSF-CYBMUJFWSA-N -1 0 454.512 2.535 20 0 JFADRM CC[C@@H](C)NC(=O)c1cccc(CNC(=O)c2cc(S(=O)(=O)N3CCCC3)ccc2[O-])c1 ZINC001291597470 1064131961 /nfs/dbraw/zinc/13/19/61/1064131961.db2.gz XEMYAYWLCIWBPW-MRXNPFEDSA-N -1 0 459.568 2.635 20 0 JFADRM COc1cc(C(=O)Nc2ccc(OC[C@@H]3CCCO3)cc2)cc([N-]S(C)(=O)=O)c1OC ZINC001291627126 1064168446 /nfs/dbraw/zinc/16/84/46/1064168446.db2.gz VGFGHFIAEPSJRB-KRWDZBQOSA-N -1 0 450.513 2.885 20 0 JFADRM O=C(N[C@H](c1nnn[n-]1)c1ccc(Cl)c(F)c1)c1cn2ccc(Br)cc2n1 ZINC001296141487 1064247069 /nfs/dbraw/zinc/24/70/69/1064247069.db2.gz KGEQDPIUYZCXMY-AWEZNQCLSA-N -1 0 450.659 2.922 20 0 JFADRM CC(C)CNC(=O)N1CCC[C@@H](CC(=O)N[C@H](c2nnn[n-]2)c2ccc(Cl)c(F)c2)C1 ZINC001296141891 1064248203 /nfs/dbraw/zinc/24/82/03/1064248203.db2.gz NDFKVRLYYCCAOQ-UGSOOPFHSA-N -1 0 451.934 2.666 20 0 JFADRM O=C(c1ccccc1I)N1CCN(C(=O)c2c([O-])cccc2F)CC1 ZINC001291871568 1064484418 /nfs/dbraw/zinc/48/44/18/1064484418.db2.gz JAQINTIPRUQXEK-UHFFFAOYSA-N -1 0 454.239 2.734 20 0 JFADRM CC(C)(C)OC(=O)N1CCN(C(=O)[C@@H]2CCCN(C(=O)c3cccc(Cl)c3[O-])C2)CC1 ZINC001291885382 1064506092 /nfs/dbraw/zinc/50/60/92/1064506092.db2.gz DSZMMIWVXZTKRM-OAHLLOKOSA-N -1 0 451.951 2.977 20 0 JFADRM Cn1cc([N-]S(=O)(=O)c2ccsc2C(=O)NCc2cn(C)nc2-c2ccccc2)cn1 ZINC001296262208 1064528498 /nfs/dbraw/zinc/52/84/98/1064528498.db2.gz MJBUHWMNRZGWDF-UHFFFAOYSA-N -1 0 456.553 2.613 20 0 JFADRM O=C(Cn1c(=O)c2ccccc2[n-]c1=S)N1CCCN(C(=O)c2ccc(Cl)cc2)CC1 ZINC001292048344 1064713450 /nfs/dbraw/zinc/71/34/50/1064713450.db2.gz DHZBTRNJRUELQL-UHFFFAOYSA-N -1 0 456.955 2.713 20 0 JFADRM CCN(CC)S(=O)(=O)c1ccc2c(c1)CCN2C(=O)c1nn(-c2ccccc2F)cc1[O-] ZINC001292360852 1065103207 /nfs/dbraw/zinc/10/32/07/1065103207.db2.gz RQSZCOZNUCMOGD-UHFFFAOYSA-N -1 0 458.515 2.950 20 0 JFADRM C[C@H](NC(=O)c1nn(-c2ccc(F)cc2F)cc1[O-])c1cccc(S(=O)(=O)N(C)C)c1 ZINC001292754531 1065510744 /nfs/dbraw/zinc/51/07/44/1065510744.db2.gz OFDJQQVKNGUTTB-LBPRGKRZSA-N -1 0 450.467 2.597 20 0 JFADRM Cc1nc2cc(=O)[n-]n2c(C)c1CC(=O)Nc1cc(C(F)(F)F)ccc1NS(C)(=O)=O ZINC001293126831 1065778167 /nfs/dbraw/zinc/77/81/67/1065778167.db2.gz UKTUZJYGUDASNY-UHFFFAOYSA-N -1 0 457.434 2.623 20 0 JFADRM COC(=O)Cc1cc(=O)n(-c2ccc(C(=O)Nc3cccc(SC(=O)N(C)C)c3)cc2)[n-]1 ZINC001293438595 1066006830 /nfs/dbraw/zinc/00/68/30/1066006830.db2.gz OKOQLMXSNDPKPG-UHFFFAOYSA-N -1 0 454.508 2.907 20 0 JFADRM CS(=O)(=O)[C@H]1CCC[C@@H](NC(=O)CCCCCn2c(=O)c3ccccc3[n-]c2=S)C1 ZINC001293692891 1066175663 /nfs/dbraw/zinc/17/56/63/1066175663.db2.gz XXUVNAHBJAAQSZ-CVEARBPZSA-N -1 0 451.614 2.718 20 0 JFADRM COCCCOC1CCN(C(=O)c2ccc([N-]S(=O)(=O)c3cccs3)cc2O)CC1 ZINC001293846730 1066349400 /nfs/dbraw/zinc/34/94/00/1066349400.db2.gz SBCFWSPTBVAHML-UHFFFAOYSA-N -1 0 454.570 2.912 20 0 JFADRM COc1ccc(NS(=O)(=O)c2ccc([O-])c(C(=O)NCCCCn3ccnc3C)c2)cc1 ZINC001293855845 1066363296 /nfs/dbraw/zinc/36/32/96/1066363296.db2.gz SHUSYMCGQVYASK-UHFFFAOYSA-N -1 0 458.540 2.917 20 0 JFADRM CCc1ccc([N-]S(=O)(=O)c2cc(C(=O)N[C@@H](C)CC[S@@](C)=O)ccc2OC)cc1 ZINC001294063604 1066534572 /nfs/dbraw/zinc/53/45/72/1066534572.db2.gz OZUMIKYNMITYHY-PEGYKEAPSA-N -1 0 452.598 2.945 20 0 JFADRM Cc1nc(CN2C(=O)CC[C@@H]3[C@@H]2CCN3C(F)(F)c2cc(Cl)nnc2C(=O)[O-])cs1 ZINC001164816541 720260759 /nfs/dbraw/zinc/26/07/59/720260759.db2.gz KDCSETHHUGSSNN-QWHCGFSZSA-N -1 0 457.890 2.908 20 0 JFADRM O=C([O-])c1nnc(Cl)cc1C(F)(F)N1CC[C@H]2CN(C(=O)c3ccsc3)CCO[C@H]2C1 ZINC001164877835 721300210 /nfs/dbraw/zinc/30/02/10/721300210.db2.gz JUGMJPKVDVTVCP-FZMZJTMJSA-N -1 0 472.901 2.802 20 0 JFADRM O=C([O-])c1nnc(Cl)cc1C(F)(F)N1Cc2nccn2C[C@H](COCc2ccccn2)C1 ZINC001164893075 721470950 /nfs/dbraw/zinc/47/09/50/721470950.db2.gz RDGMMWJWYZRNLB-ZDUSSCGKSA-N -1 0 464.860 2.818 20 0 JFADRM O=C([O-])c1nnc(Cl)cc1C(F)(F)N1CC[C@H]2C(=O)N(Cc3cccc(F)c3)CCO[C@H]2C1 ZINC001164968821 722082586 /nfs/dbraw/zinc/08/25/86/722082586.db2.gz HSGNUWQHHABVAP-ZBFHGGJFSA-N -1 0 484.862 2.766 20 0 JFADRM CS(=O)(=O)c1ccc(-c2csc(CC(=O)Nc3cccc(-c4nc(=O)o[n-]4)c3)n2)cc1 ZINC001264907515 1059723139 /nfs/dbraw/zinc/72/31/39/1059723139.db2.gz VGMGPSXJNYWYCY-UHFFFAOYSA-N -1 0 456.505 2.738 20 0 JFADRM Cc1ccc(S(=O)(=O)NC(C)(C)C)cc1C(=O)N1CC[C@@H](C)[C@@H]([N-]C(=O)C(F)(F)F)C1 ZINC001289866128 1061548358 /nfs/dbraw/zinc/54/83/58/1061548358.db2.gz HUNGLJWVQNYMRB-CJNGLKHVSA-N -1 0 463.522 2.601 20 0 JFADRM CCOC(=O)[C@H](C)NC(=O)c1ccc(NC(=O)c2nn(-c3ccc(OC)cc3)cc2[O-])cc1 ZINC001294135203 1061616227 /nfs/dbraw/zinc/61/62/27/1061616227.db2.gz CABVXDSZGCNKTG-AWEZNQCLSA-N -1 0 452.467 2.520 20 0 JFADRM O=C(Nc1cccc(S(=O)(=O)[N-]c2nccs2)c1)[C@H]1CC(=O)N(Cc2ccccc2)C1 ZINC001294227616 1061741539 /nfs/dbraw/zinc/74/15/39/1061741539.db2.gz YKGBNNOYSGXJAE-INIZCTEOSA-N -1 0 456.549 2.931 20 0 JFADRM COCCCOC1CN(C(=O)c2cc(S(=O)(=O)Nc3ccc(Cl)cc3)ccc2[O-])C1 ZINC001294248847 1061756063 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O=C(NCc1ccc(O)c(Br)c1)c1cc(S(=O)(=O)N2CCCC2)ccc1[O-] ZINC001294871555 1062578815 /nfs/dbraw/zinc/57/88/15/1062578815.db2.gz CTZBQKTYAQPOSI-UHFFFAOYSA-N -1 0 455.330 2.575 20 0 JFADRM CC(C)(C)OC(=O)C1CCC(NC(=O)c2cc(S(=O)(=O)N3CCCC3)ccc2[O-])CC1 ZINC001295140128 1062958541 /nfs/dbraw/zinc/95/85/41/1062958541.db2.gz CQJDRGSKQBUHES-UHFFFAOYSA-N -1 0 452.573 2.807 20 0 JFADRM C[C@H](C(=O)Nc1ccc(S(=O)(=O)[N-]c2nncs2)cc1)n1ccc2ccccc2c1=O ZINC001295153144 1062974541 /nfs/dbraw/zinc/97/45/41/1062974541.db2.gz GFKJRDYSKCVEGV-CYBMUJFWSA-N -1 0 455.521 2.854 20 0 JFADRM C[C@@H](NC(=O)c1ccc(Br)s1)C(=O)[N-]OC[C@H](C)NC(=O)OC(C)(C)C ZINC001295154004 1062975826 /nfs/dbraw/zinc/97/58/26/1062975826.db2.gz DITSVFYPPMUYOQ-VHSXEESVSA-N -1 0 450.355 2.590 20 0 JFADRM Cc1ccc2c(c1)C(=O)O[C@@](C)(C(=O)Nc1ccc(S(=O)(=O)[N-]c3nncs3)cc1)C2 ZINC001295155482 1062977397 /nfs/dbraw/zinc/97/73/97/1062977397.db2.gz QARXKWUKMTXFQB-HXUWFJFHSA-N -1 0 458.521 2.758 20 0 JFADRM 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