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)c1nnc(C(=O)[C@@H]2CCCN2)o1 ZINC000005950679 187248517 /nfs/dbraw/zinc/24/85/17/187248517.db2.gz YUKGJYBQODPVBL-ZETCQYMHSA-N 0 3 223.276 1.302 1 0 in-vivo BDAFHN CN(C)CCOc1cc(-c2cn[nH]c2)ccc1N ZINC000040414335 187263205 /nfs/dbraw/zinc/26/32/05/187263205.db2.gz QLQDFBOLZONHCZ-UHFFFAOYSA-N 0 3 246.314 1.599 1 0 BDAFHN Cc1ncccc1OC[C@H]1CCCN1C ZINC000013605354 180227823 /nfs/dbraw/zinc/22/78/23/180227823.db2.gz RJVWDVTXZQWCCU-LLVKDONJSA-N 0 3 206.289 1.863 1 0 BDAFHN Fc1ccc2nc(N3CCNCC3)cnc2c1 ZINC000025967786 132333331 /nfs/dbraw/zinc/33/33/31/132333331.db2.gz NMCQXDJTORJDTL-UHFFFAOYSA-N 0 3 232.262 1.179 1 0 BDAFHN CN1CCC[C@@H]1[C@H]1COc2ccccc2O1 ZINC000036079897 173037530 /nfs/dbraw/zinc/03/75/30/173037530.db2.gz UCVNDHGGPNSSQH-ZWNOBZJWSA-N 0 3 219.284 1.921 1 0 BDAFHN CN1CCC[C@@]2(CC(Br)=NO2)C1 ZINC000073196778 173038503 /nfs/dbraw/zinc/03/85/03/173038503.db2.gz BLNCHHXJKCNURH-MRVPVSSYSA-N 0 3 233.109 1.580 1 0 BDAFHN COC(=O)[C@@H](CN)c1c[nH]c2ccc(O)cc21 ZINC000027847686 173701894 /nfs/dbraw/zinc/70/18/94/173701894.db2.gz AYESXYZUNUYPKX-VIFPVBQESA-N 0 3 234.255 1.089 1 0 BDAFHN COc1ccc(OC)c([C@@H]2OCCN[C@@H]2C)c1 ZINC000003604760 175168462 /nfs/dbraw/zinc/16/84/62/175168462.db2.gz FPJVRCKJQFTRBV-NOZJJQNGSA-N 0 3 237.299 1.753 1 0 BDAFHN COc1ccc(OC)c([C@H]2OCCN[C@H]2C)c1 ZINC000003604755 175169419 /nfs/dbraw/zinc/16/94/19/175169419.db2.gz FPJVRCKJQFTRBV-ZANVPECISA-N 0 3 237.299 1.753 1 0 BDAFHN COc1ccc2c(c1)O[C@H]([C@@H]1CCCN1C)CO2 ZINC000073163174 175213844 /nfs/dbraw/zinc/21/38/44/175213844.db2.gz QYXYFSOIXBSHGY-FZMZJTMJSA-N 0 3 249.310 1.929 1 0 BDAFHN Cc1cc2nnn(CC3=NCCN3)c2cc1C ZINC000073198505 178307845 /nfs/dbraw/zinc/30/78/45/178307845.db2.gz AYVHGRIPKOFJAM-UHFFFAOYSA-N 0 3 229.287 1.050 1 0 BDAFHN BrC1=NO[C@@]2(C1)CN1CCC2CC1 ZINC000073165730 187277075 /nfs/dbraw/zinc/27/70/75/187277075.db2.gz AEWWDQWLZGYHCQ-VIFPVBQESA-N 0 3 245.120 1.580 1 0 BDAFHN Cc1ncccc1OC[C@@H]1CCCN1C ZINC000013605353 180228475 /nfs/dbraw/zinc/22/84/75/180228475.db2.gz RJVWDVTXZQWCCU-NSHDSACASA-N 0 3 206.289 1.863 1 0 BDAFHN O[C@@]1(c2nc3ccccc3o2)CN2CCC1CC2 ZINC000013740305 183218298 /nfs/dbraw/zinc/21/82/98/183218298.db2.gz PHIWWVQJDXZJTI-AWEZNQCLSA-N 0 3 244.294 1.741 1 0 BDAFHN CN(C)C(=O)Oc1cccc2c1[C@H](N)CC2 ZINC000013492220 172382417 /nfs/dbraw/zinc/38/24/17/172382417.db2.gz KUTPSNLZCMOGGE-SECBINFHSA-N 0 3 220.272 1.693 1 0 BDAFHN CN1CCC2(CC1)COC(=O)c1ccccc12 ZINC000029571090 173002038 /nfs/dbraw/zinc/00/20/38/173002038.db2.gz OVSDYUKMEQHMBH-UHFFFAOYSA-N 0 3 231.295 1.820 1 0 BDAFHN CN1[C@@H]2CC[C@H]1CCN(c1cnccn1)C2 ZINC000013519509 173207023 /nfs/dbraw/zinc/20/70/23/173207023.db2.gz UVPUUFGCLUUBLK-WDEREUQCSA-N 0 3 218.304 1.150 1 0 BDAFHN CC(C)CC(=O)O[C@@H]1C[C@@H]2C[C@@H](O)[C@H](C1)N2C ZINC000004098917 560196241 /nfs/dbraw/zinc/19/62/41/560196241.db2.gz APLLVFVOTXZBFO-WISYIIOYSA-N 0 3 241.331 1.172 1 0 in-vitro BDAFHN Cc1cc2c(cc1C)O[C@@H](C1=NCCN1)CO2 ZINC000027987313 178286560 /nfs/dbraw/zinc/28/65/60/178286560.db2.gz YKHJZGAEERDHSH-GFCCVEGCSA-N 0 3 232.283 1.445 1 0 BDAFHN COCc1cc([C@@H](O)C[NH2+]C(C)C)ccc1[O-] ZINC000169331895 187303012 /nfs/dbraw/zinc/30/30/12/187303012.db2.gz FUQQNGXBTNJNIH-ZDUSSCGKSA-N 0 3 239.315 1.570 1 0 BDAFHN N[C@H](C(=O)N1C[C@@H](F)[C@H](F)C1)C1CCCCC1 ZINC000028524553 181604428 /nfs/dbraw/zinc/60/44/28/181604428.db2.gz KSMDMFVYXQVQCE-MXWKQRLJSA-N 0 3 246.301 1.412 1 0 BDAFHN c1ccc(C2=NC[C@@]3(CN4CCC3CC4)N2)cc1 ZINC000073141632 183388754 /nfs/dbraw/zinc/38/87/54/183388754.db2.gz PFFDUVATZBBEFV-HNNXBMFYSA-N 0 3 241.338 1.501 1 0 BDAFHN Cc1ccc2nc(N3CCNCC3)cnc2c1 ZINC000025966434 132333300 /nfs/dbraw/zinc/33/33/00/132333300.db2.gz VZRMVMFMDCZHGA-UHFFFAOYSA-N 0 3 228.299 1.348 1 0 BDAFHN c1cc(OCC2CC2)nc(N2CCNCC2)c1 ZINC000028228179 132334067 /nfs/dbraw/zinc/33/40/67/132334067.db2.gz ZEEQFFNXWAZADS-UHFFFAOYSA-N 0 3 233.315 1.280 1 0 BDAFHN CN1C[C@H]2CC[C@@H](C1)C2(O)c1ccccc1 ZINC000013494198 173187901 /nfs/dbraw/zinc/18/79/01/173187901.db2.gz BEWGTHOWZXPDEG-PBWFPOADSA-N 0 3 217.312 1.846 1 0 BDAFHN COc1ccc([C@H]2C[C@@H](CN(C)C)OC2=O)cc1 ZINC000013833930 175196862 /nfs/dbraw/zinc/19/68/62/175196862.db2.gz FCNMYSIBEJHTLL-QWHCGFSZSA-N 0 3 249.310 1.656 1 0 BDAFHN COc1cccc(NC2=NC(C)(C)NC(=N)N2)c1 ZINC000000203671 175278173 /nfs/dbraw/zinc/27/81/73/175278173.db2.gz WQEGJAXFVWYZJH-UHFFFAOYSA-N 0 3 247.302 1.117 1 0 BDAFHN CN1CCCC[C@H]1[C@H](O)c1cccc(O)c1 ZINC000085486981 560076169 /nfs/dbraw/zinc/07/61/69/560076169.db2.gz FVXLLERWCAMITA-QWHCGFSZSA-N 0 3 221.300 1.910 1 0 biogenic,in-vitro BDAFHN Oc1cn2nc(-c3ccc(Cl)cc3)oc2n1 ZINC000102897499 182764200 /nfs/dbraw/zinc/76/42/00/182764200.db2.gz MXZFHESQYMPAQH-UHFFFAOYSA-N 0 3 235.630 1.230 1 0 BDAFHN CCCCn1ncc(C2=CCCNC2)n1 ZINC000013739808 169039865 /nfs/dbraw/zinc/03/98/65/169039865.db2.gz QGXNENIRGFXSKL-UHFFFAOYSA-N 0 3 206.293 1.455 1 0 BDAFHN CCNc1cncc(N(C)CC)c1CN ZINC000028112853 170175124 /nfs/dbraw/zinc/17/51/24/170175124.db2.gz YNJKVTVEUMSYDX-UHFFFAOYSA-N 0 3 208.309 1.428 1 0 BDAFHN CN1CCC[C@H]1c1nc2cccc(C(N)=O)c2[nH]1 ZINC000040379205 173058415 /nfs/dbraw/zinc/05/84/15/173058415.db2.gz CZGUWBMWWWXIOR-JTQLQIEISA-N 0 3 244.298 1.429 1 0 BDAFHN CN1CCC[C@H]1[C@@H]1COc2ccccc2O1 ZINC000035327994 173060412 /nfs/dbraw/zinc/06/04/12/173060412.db2.gz UCVNDHGGPNSSQH-GWCFXTLKSA-N 0 3 219.284 1.921 1 0 BDAFHN COc1cccc2c(N3CCNCC3)nsc21 ZINC000013650155 175300351 /nfs/dbraw/zinc/30/03/51/175300351.db2.gz BGIMOMCQXOGPPC-UHFFFAOYSA-N 0 3 249.339 1.715 1 0 BDAFHN Cc1ccc(C(=O)CCN(CCO)C(C)C)o1 ZINC000045365119 187269179 /nfs/dbraw/zinc/26/91/79/187269179.db2.gz MEEJFPAZROKAEG-UHFFFAOYSA-N 0 3 239.315 1.864 1 0 BDAFHN O[C@@H](c1ccco1)[C@@H]1CC2CCN1CC2 ZINC000029486375 183186304 /nfs/dbraw/zinc/18/63/04/183186304.db2.gz QBWCUBLBBWIIFI-CMPLNLGQSA-N 0 3 207.273 1.797 1 0 BDAFHN O[C@H](c1ccco1)[C@H]1CC2CCN1CC2 ZINC000029486378 183230495 /nfs/dbraw/zinc/23/04/95/183230495.db2.gz QBWCUBLBBWIIFI-PWSUYJOCSA-N 0 3 207.273 1.797 1 0 BDAFHN c1cc2nc(N3CCN4CCC3CC4)oc2cn1 ZINC000045356506 183377365 /nfs/dbraw/zinc/37/73/65/183377365.db2.gz AJMDHGFXFDUETC-UHFFFAOYSA-N 0 3 244.298 1.507 1 0 BDAFHN CCCN[C@H](C)c1nc2c(cccc2C(N)=O)[nH]1 ZINC000040410228 169288265 /nfs/dbraw/zinc/28/82/65/169288265.db2.gz QRVIOJXPEZLSOL-MRVPVSSYSA-N 0 3 246.314 1.722 1 0 BDAFHN CN1C[C@H](C2=NCCN2)Oc2ccc(F)cc21 ZINC000013518771 132322024 /nfs/dbraw/zinc/32/20/24/132322024.db2.gz JMXUOJSCQIKAFV-LLVKDONJSA-N 0 3 235.262 1.025 1 0 BDAFHN COc1ccc2ncc(N3CCNCC3)nc2c1 ZINC000025965028 132333164 /nfs/dbraw/zinc/33/31/64/132333164.db2.gz GEEJOLWDJAVXGB-UHFFFAOYSA-N 0 3 244.298 1.048 1 0 BDAFHN CC1(C)[C@@H]2C[C@H]1C(CN(CCO)CCO)=CC2 ZINC000000217766 168009668 /nfs/dbraw/zinc/00/96/68/168009668.db2.gz IPXIFWACYDQDBN-STQMWFEESA-N 0 3 239.359 1.265 1 0 BDAFHN CCNc1cncc(OC[C@@H]2CCCN2C)c1 ZINC000026508180 170175559 /nfs/dbraw/zinc/17/55/59/170175559.db2.gz VFJRCOBUZDBCFV-LBPRGKRZSA-N 0 3 235.331 1.986 1 0 BDAFHN CC[C@@]12CCN(C)[C@@H](Cc3ccc(O)cc31)[C@H]2O ZINC000169342344 171218145 /nfs/dbraw/zinc/21/81/45/171218145.db2.gz MVXWOOAVKIOYLC-RRFJBIMHSA-N 0 3 247.338 1.661 1 0 BDAFHN CN1CCC2(CC1)OC(=O)N(C(C)(C)C)C2=O ZINC000000011052 173003078 /nfs/dbraw/zinc/00/30/78/173003078.db2.gz OAKOJUCCQRBCCT-UHFFFAOYSA-N 0 3 240.303 1.228 1 0 BDAFHN Cc1cc(NCCN(C)C)n2nccc2n1 ZINC000095562306 178160082 /nfs/dbraw/zinc/16/00/82/178160082.db2.gz LJNBXWGNBJWGID-UHFFFAOYSA-N 0 3 219.292 1.011 1 0 BDAFHN NC(=O)c1cccc2[nH]c([C@@H]3CCCCN3)nc21 ZINC000040972430 187264016 /nfs/dbraw/zinc/26/40/16/187264016.db2.gz QRGBDUGNPYKQHW-JTQLQIEISA-N 0 3 244.298 1.476 1 0 BDAFHN CCCN1[C@H](C(=O)OC)C[C@@H]2CC[C@@H](O)C[C@@H]21 ZINC000013813029 169211597 /nfs/dbraw/zinc/21/15/97/169211597.db2.gz JFTCGPFMAZOKGM-USZNOCQGSA-N 0 3 241.331 1.173 1 0 BDAFHN CCC[C@@H]([NH3+])[P@@](=O)([O-])[C@@H](N)CC(C)C ZINC000028702319 169393126 /nfs/dbraw/zinc/39/31/26/169393126.db2.gz RHYGDUQKJLPPJG-DTWKUNHWSA-N 0 3 222.269 1.673 1 0 BDAFHN CCC[C@@H]([NH3+])[P@](=O)([O-])[C@@H](N)CC(C)C ZINC000028702319 169393127 /nfs/dbraw/zinc/39/31/27/169393127.db2.gz RHYGDUQKJLPPJG-DTWKUNHWSA-N 0 3 222.269 1.673 1 0 BDAFHN CCC[C@@H](N)[P@@](=O)([O-])[C@@H]([NH3+])CC(C)C ZINC000028702319 169393128 /nfs/dbraw/zinc/39/31/28/169393128.db2.gz RHYGDUQKJLPPJG-DTWKUNHWSA-N 0 3 222.269 1.673 1 0 BDAFHN CCC[C@@H](N)[P@](=O)([O-])[C@@H]([NH3+])CC(C)C ZINC000028702319 169393129 /nfs/dbraw/zinc/39/31/29/169393129.db2.gz RHYGDUQKJLPPJG-DTWKUNHWSA-N 0 3 222.269 1.673 1 0 BDAFHN O=c1cc(N2CCNCC2)c2ccccc2o1 ZINC000049942725 132358726 /nfs/dbraw/zinc/35/87/26/132358726.db2.gz XXNMOZBGUPTRTP-UHFFFAOYSA-N 0 3 230.267 1.203 1 0 BDAFHN CN1CCC[C@@H]1COc1ccc(Cl)nn1 ZINC000013652947 173032678 /nfs/dbraw/zinc/03/26/78/173032678.db2.gz BYLJJKHKXXAFHV-MRVPVSSYSA-N 0 3 227.695 1.603 1 0 BDAFHN CN1CCC[C@@H]1c1nc2cccc(C(N)=O)c2[nH]1 ZINC000040379204 173036074 /nfs/dbraw/zinc/03/60/74/173036074.db2.gz CZGUWBMWWWXIOR-SNVBAGLBSA-N 0 3 244.298 1.429 1 0 BDAFHN CN1CCC[C@H]1[C@H]1COc2ccc(CO)cc2O1 ZINC000073158189 173059858 /nfs/dbraw/zinc/05/98/58/173059858.db2.gz FXOLKQHGIOVLNM-SMDDNHRTSA-N 0 3 249.310 1.413 1 0 BDAFHN CN1[C@H]2C=C(c3cncnc3)C[C@@H]1CC2 ZINC000013519598 173206968 /nfs/dbraw/zinc/20/69/68/173206968.db2.gz LCOBXTMNGOZASS-NEPJUHHUSA-N 0 3 201.273 1.727 1 0 BDAFHN COc1ccc(C2=NO[C@H](CN(C)C)C2)cc1 ZINC000073159749 175085241 /nfs/dbraw/zinc/08/52/41/175085241.db2.gz YZKBNLUSACIAKH-LBPRGKRZSA-N 0 3 234.299 1.750 1 0 BDAFHN COc1cccc(Nc2nc(CN)cs2)n1 ZINC000061926123 175281059 /nfs/dbraw/zinc/28/10/59/175281059.db2.gz CSELYUKFEDDISD-UHFFFAOYSA-N 0 3 236.300 1.749 3 0 BDAFHN CCCN1[C@@H]2C[C@@H](O)CC[C@@H]2C[C@H]1C(=O)OC ZINC000008679973 169211826 /nfs/dbraw/zinc/21/18/26/169211826.db2.gz JFTCGPFMAZOKGM-KXNHARMFSA-N 0 3 241.331 1.173 1 0 BDAFHN Oc1cccc2cc(N3CCNCC3)cnc12 ZINC000064600144 132389817 /nfs/dbraw/zinc/38/98/17/132389817.db2.gz MUXXYPZLUHFHTQ-UHFFFAOYSA-N 0 3 229.283 1.350 1 0 BDAFHN CN1CCCC[C@H]1CN1CCCCC1=O ZINC000013554181 173007129 /nfs/dbraw/zinc/00/71/29/173007129.db2.gz TYLBKAZWHNTRBP-NSHDSACASA-N 0 3 210.321 1.483 1 0 BDAFHN CN1CCCC[C@@H]1[C@H](O)COc1ccccc1 ZINC000026253165 173008122 /nfs/dbraw/zinc/00/81/22/173008122.db2.gz QQNBBEGWAYXFQS-ZIAGYGMSSA-N 0 3 235.327 1.911 1 0 BDAFHN CN1CCC[C@H]1[C@@H]1COc2ccc(CO)cc2O1 ZINC000073164033 173060127 /nfs/dbraw/zinc/06/01/27/173060127.db2.gz FXOLKQHGIOVLNM-FZMZJTMJSA-N 0 3 249.310 1.413 1 0 BDAFHN COc1ccc(C(=O)[C@H](CO)CN(C)C)cc1 ZINC000040394457 175066156 /nfs/dbraw/zinc/06/61/56/175066156.db2.gz QAERLNNBWZMCGT-NSHDSACASA-N 0 3 237.299 1.048 1 0 BDAFHN COc1ccc(O)c(C[C@@H](C)N(C)C)c1 ZINC000028088887 175159141 /nfs/dbraw/zinc/15/91/41/175159141.db2.gz WVOCLWKEAPAHID-SECBINFHSA-N 0 3 209.289 1.893 1 0 BDAFHN COc1ccc(O)c(C[C@H](C)N(C)C)c1 ZINC000028088894 175159476 /nfs/dbraw/zinc/15/94/76/175159476.db2.gz WVOCLWKEAPAHID-VIFPVBQESA-N 0 3 209.289 1.893 1 0 BDAFHN COc1ccc(OC)c([C@H]2OCCN[C@@H]2C)c1 ZINC000003604757 175169908 /nfs/dbraw/zinc/16/99/08/175169908.db2.gz FPJVRCKJQFTRBV-RNCFNFMXSA-N 0 3 237.299 1.753 1 0 BDAFHN CCCc1cnc2c(N3CCNCC3)nccn12 ZINC000011422391 535444488 /nfs/dbraw/zinc/44/44/88/535444488.db2.gz PHQAAXPSTYXWSC-UHFFFAOYSA-N 0 3 245.330 1.091 1 0 BDAFHN Cc1nc(NCCCO)c(C)c(C)c1O ZINC000143844786 180017376 /nfs/dbraw/zinc/01/73/76/180017376.db2.gz DABAQIZZIMBIPH-UHFFFAOYSA-N 0 3 210.277 1.507 1 0 BDAFHN c1cc2c3c(c1)O[C@@H](C1=NCCN1)CN3CCC2 ZINC000013518915 132321903 /nfs/dbraw/zinc/32/19/03/132321903.db2.gz PKQKKYYDWMTZCD-GFCCVEGCSA-N 0 3 243.310 1.202 1 0 BDAFHN CCOC(=O)C1SCC(N(C)C)CS1 ZINC000103185384 170193258 /nfs/dbraw/zinc/19/32/58/170193258.db2.gz HVSWARIBSDSUGW-UHFFFAOYSA-N 0 3 235.374 1.286 1 0 BDAFHN c1c2c(cc3c1CC[C@H]1NCCO[C@H]31)OCC2 ZINC000027991387 183322260 /nfs/dbraw/zinc/32/22/60/183322260.db2.gz AZJRPMAIBIEISW-TZMCWYRMSA-N 0 3 231.295 1.597 1 0 BDAFHN CN1C[C@H]2CC[C@H](O)[C@@H]1CN2Cc1ccccc1 ZINC000028712969 173197477 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