smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCc1nc(N)nc(N)c1C#C[C@@H](C)c1cnc(-c2ccccc2)nc1 ZINC000169308654 529742080 /nfs/dbraw/zinc/74/20/80/529742080.db2.gz FCYRPFZYGSLEOV-CYBMUJFWSA-N 0 0 344.422 2.816 1 30 EFEFRN N#Cc1cccc(CNC2=C[C@@H]3c4ccccc4C(=O)N[C@@H]3C=C2)c1 ZINC000101081109 219115356 /nfs/dbraw/zinc/11/53/56/219115356.db2.gz LSYJMWICHFWKKF-WOJBJXKFSA-N 0 0 327.387 2.997 1 30 EFEFRN C[C@H](C(=O)NO)N1CC[C@@](C)(c2ccc(-c3ccccc3)cc2)C1=O ZINC000013491927 201897771 /nfs/dbraw/zinc/89/77/71/201897771.db2.gz MCVFKNHXPZRVBQ-VLIAUNLRSA-N 0 0 338.407 2.738 1 30 EFEFRN COC(=O)N1c2ccccc2NC(=O)[C@]1(C#CC1CC1)C(F)(F)F ZINC000003982758 210097401 /nfs/dbraw/zinc/09/74/01/210097401.db2.gz MZBDWXUBAMIONF-OAHLLOKOSA-N 0 0 338.285 2.926 1 30 EFEFRN C=CCC1=C[C@@]2(OC)C(=O)[C@@H](C1=O)[C@H](c1ccc(O)c(OC)c1)[C@H]2C ZINC000033903587 290975446 /nfs/dbraw/zinc/97/54/46/290975446.db2.gz QPJPDAWUDLZIDJ-MGMUYRNOSA-N 0 0 342.391 2.790 1 30 biogenic,in-vitro EFEFRN C=C1C(=O)C2=C[C@@H]1C[C@@H](O)C(=O)[C@@]1(C)CCCC(C)(C)[C@@H]1C[C@H]2O ZINC000015116714 290974316 /nfs/dbraw/zinc/97/43/16/290974316.db2.gz MVMJWFDNKYVKQT-CRXIMBDLSA-N 0 0 332.440 2.585 1 30 biogenic,in-vitro EFEFRN C=C(C)[C@@H](O)[C@@H](O)C/C(C)=C/COc1ccc2ccc(=O)oc2c1 ZINC000013374375 290974334 /nfs/dbraw/zinc/97/43/34/290974334.db2.gz AQAHNKHOPZXLAT-KAHFJATQSA-N 0 0 330.380 2.806 1 30 biogenic,in-vitro EFEFRN Cc1csc2nc(-c3ccc(Cl)cc3)c(/C=N/N=C(N)N)n12 ZINC000026723212 202147942 /nfs/dbraw/zinc/14/79/42/202147942.db2.gz PSXHLEUZIRWSPW-NGYBGAFCSA-N 0 0 332.820 2.632 1 30 EFEFRN CC(=O)Nc1ccc(=O)n(C2=CC(C)(C)Oc3ccc(C#N)cc32)c1 ZINC000027556502 202155860 /nfs/dbraw/zinc/15/58/60/202155860.db2.gz TZCZJBPFOUMEPN-UHFFFAOYSA-N 0 0 335.363 2.739 1 30 EFEFRN C[C@H](Nc1c(Nc2ccc(C#N)cc2)c(=O)c1=O)c1ccc(F)cc1 ZINC000028221137 202166393 /nfs/dbraw/zinc/16/63/93/202166393.db2.gz IDRCLCPLPLDNOK-CZTNQXHKSA-N 0 0 335.338 2.878 1 30 EFEFRN CC1(C)O[C@H]1CCC(=O)Nc1cccnc1C(=O)Nc1nccs1 ZINC000028334820 202169697 /nfs/dbraw/zinc/16/96/97/202169697.db2.gz OENAELVQHVXDHL-NSHDSACASA-N 0 0 346.412 2.687 1 30 EFEFRN CC(C)C[C@@H](Oc1ccc(Br)cc1)C(=O)NCC#N ZINC000028355809 202169970 /nfs/dbraw/zinc/16/99/70/202169970.db2.gz XDTATJMOQRKUFX-CYBMUJFWSA-N 0 0 325.206 2.882 1 30 EFEFRN CC(C)C[C@H](Oc1ccccc1Br)C(=O)NCC#N ZINC000028372073 202170831 /nfs/dbraw/zinc/17/08/31/202170831.db2.gz AVRUNCBPIPFUCY-ZDUSSCGKSA-N 0 0 325.206 2.882 1 30 EFEFRN COC(=O)c1cc2c(s1)C(=O)C=C(Nc1ccc(O)cc1)C2=O ZINC000028520987 202171011 /nfs/dbraw/zinc/17/10/11/202171011.db2.gz SUHXBTGTGOFZPK-UHFFFAOYSA-N 0 0 329.333 2.615 1 30 EFEFRN CN(C)c1cc(-c2cc(Cl)ccc2Cl)oc1C(=O)N=C(N)N ZINC000028822460 202177922 /nfs/dbraw/zinc/17/79/22/202177922.db2.gz ZFWVYKLIRASTJR-UHFFFAOYSA-N 0 0 341.198 2.733 1 30 EFEFRN C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@H](O)C[C@@]21C ZINC000028876708 202178813 /nfs/dbraw/zinc/17/88/13/202178813.db2.gz YVMJVRXYBPUPKF-CZUPSRJTSA-N 0 0 328.452 2.853 1 30 EFEFRN COc1cc(/C=C2\S/C(=N/c3nccs3)NC2=O)ccc1O ZINC000029059931 202181064 /nfs/dbraw/zinc/18/10/64/202181064.db2.gz XBGLQWFAIIJBCT-XFFZJAGNSA-N 0 0 333.394 2.749 1 30 EFEFRN COC(=O)[C@]1(c2cccc(Oc3ccc(C)cc3)c2)C[C@H]1C(=O)NO ZINC000029135185 202181215 /nfs/dbraw/zinc/18/12/15/202181215.db2.gz PDLMEJFFFHKMNV-LPHOPBHVSA-N 0 0 341.363 2.723 1 30 EFEFRN CC1(C)Oc2ccc(C#N)cc2[C@H](O)[C@H]1NC(=O)C1CCCCC1 ZINC000029392192 202185611 /nfs/dbraw/zinc/18/56/11/202185611.db2.gz UCHPIIPVNDCPNC-DLBZAZTESA-N 0 0 328.412 2.828 1 30 EFEFRN CN(C)c1nc(C(F)(F)F)nc2c1ncn2Cc1ccc(C#N)cc1 ZINC000029467568 202186914 /nfs/dbraw/zinc/18/69/14/202186914.db2.gz FYCBJADUORSXCJ-UHFFFAOYSA-N 0 0 346.316 2.831 1 30 EFEFRN Cn1c(=O)cc(C[C@@]2(c3ccccc3)CO2)nc1OC1CCCCC1 ZINC000029488952 202187933 /nfs/dbraw/zinc/18/79/33/202187933.db2.gz IWZXQRPESXOLSH-FQEVSTJZSA-N 0 0 340.423 2.960 1 30 EFEFRN C[C@]12CC[C@H](O)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)NC(=O)[C@H](C#N)C[C@@H]12 ZINC000031829655 202211383 /nfs/dbraw/zinc/21/13/83/202211383.db2.gz VPEPWDNMAQXTSB-JAFYXQTMSA-N 0 0 328.456 2.928 1 30 EFEFRN CC(C)(C)OC(=O)N1C/C=C/C(=O)C2(OCCO2)c2ccccc21 ZINC000031905836 202212095 /nfs/dbraw/zinc/21/20/95/202212095.db2.gz FGIBCDXJXHEMSJ-RMKNXTFCSA-N 0 0 331.368 2.767 1 30 EFEFRN COc1ccc(C=NNC(=S)Nc2ccccc2[N+](=O)[O-])cc1O ZINC000035073506 202285937 /nfs/dbraw/zinc/28/59/37/202285937.db2.gz BTFZMLMPBYKRGU-SXGWCWSVSA-N 0 0 346.368 2.850 1 30 EFEFRN CN1C(=N)N[C@@](c2cccc(-c3cccc(C#N)c3)c2)(C2CC2)C1=O ZINC000035949720 202310407 /nfs/dbraw/zinc/31/04/07/202310407.db2.gz RCSWOKAWDNQMMD-HXUWFJFHSA-N 0 0 330.391 2.827 1 30 EFEFRN O=C1C=C(Nc2ccc(Br)cc2)C(=O)c2cncnc21 ZINC000036433513 202325855 /nfs/dbraw/zinc/32/58/55/202325855.db2.gz WLTBKBGCEFFMFD-UHFFFAOYSA-N 0 0 330.141 2.614 1 30 EFEFRN CCCC[C@H](C(=O)NO)C(=O)N1CCC[C@H]1c1nc2ccccc2o1 ZINC000040393202 202437614 /nfs/dbraw/zinc/43/76/14/202437614.db2.gz BDPQRVOASIZZQP-OCCSQVGLSA-N 0 0 345.399 2.803 1 30 EFEFRN C/C=C(\C)C(=O)O[C@H]1CC(C)=C2C(=O)C=C(C)[C@@H]2[C@H]2OC(=O)[C@@H](C)[C@@H]21 ZINC000005063009 201057323 /nfs/dbraw/zinc/05/73/23/201057323.db2.gz KRHKMQZMQZFVBI-HKSHSXCXSA-N 0 0 344.407 2.908 1 30 EFEFRN CCOC(=O)c1nn(C)c(-c2cccc(Cl)c2)c1C#CCCO ZINC000084618854 201368547 /nfs/dbraw/zinc/36/85/47/201368547.db2.gz NGBCPAHQPRHWJB-UHFFFAOYSA-N 0 0 332.787 2.651 1 30 EFEFRN CN(C(=O)c1ccccc1)[C@@H]1c2cc(C#N)ccc2OC(C)(C)[C@H]1O ZINC000045302585 202549284 /nfs/dbraw/zinc/54/92/84/202549284.db2.gz SIRWNRAVIQNSQS-MSOLQXFVSA-N 0 0 336.391 2.903 1 30 EFEFRN COc1cccc(C=Nn2c(=O)[nH]nc2Cc2ccc(Cl)cc2)c1 ZINC000001860344 201521438 /nfs/dbraw/zinc/52/14/38/201521438.db2.gz KQPGZLXJMDQZKV-YBFXNURJSA-N 0 0 342.786 2.706 1 30 EFEFRN COc1ccc(CN2Cc3cnnn3-c3ccccc3[C@@H]2C#N)cc1 ZINC000061942541 202792971 /nfs/dbraw/zinc/79/29/71/202792971.db2.gz NDOMPKLQTJRWHZ-IBGZPJMESA-N 0 0 331.379 2.856 3 30 EFEFRN COc1ccc(C[C@H](C(=O)Nc2cc(C)ccc2C)/C(N)=N/O)cc1 ZINC000005126533 201640650 /nfs/dbraw/zinc/64/06/50/201640650.db2.gz IMIFGBFCEGDUMY-INIZCTEOSA-N 0 0 341.411 2.856 3 30 EFEFRN C=CCN(CC=C)C(=S)/N=C1\C(=O)Nc2cc(C)c(O)c(C)c21 ZINC000064479884 202814396 /nfs/dbraw/zinc/81/43/96/202814396.db2.gz MTDYVCJCWISUMJ-UHFFFAOYSA-N 0 0 329.425 2.709 1 30 EFEFRN COc1cc(O)c2c(c1)CCC[C@H](O)CC(=O)/C=C/C[C@H](C)OC2=O ZINC000066111561 202879230 /nfs/dbraw/zinc/87/92/30/202879230.db2.gz QMEZKJBCLUGJTN-RRNHBABESA-N 0 0 348.395 2.549 1 30 EFEFRN O=C1C=C(N2CCN(c3ccc(F)cc3)CC2)C(=O)c2ccccc21 ZINC000071281367 203089457 /nfs/dbraw/zinc/08/94/57/203089457.db2.gz MTWZNAJJWHELMC-UHFFFAOYSA-N 0 0 336.366 2.911 1 30 EFEFRN Cc1ccccc1N1CCN(C2=CC(=O)c3cccc(O)c3C2=O)CC1 ZINC000071281478 203090067 /nfs/dbraw/zinc/09/00/67/203090067.db2.gz JKLLIWFNOBPUAS-UHFFFAOYSA-N 0 0 348.402 2.786 1 30 EFEFRN O=C1C(=O)C(Cl)=C2OC[C@@](O)(c3ccc(F)cc3)c3cccc1c32 ZINC000072106212 203162162 /nfs/dbraw/zinc/16/21/62/203162162.db2.gz CEOSMEHKVJXEEK-GOSISDBHSA-N 0 0 344.725 2.765 1 30 EFEFRN N#Cc1ccc([C@H](c2cccnc2)N2CCN(C(=O)C3CC3)CC2)cc1 ZINC000072103453 203162265 /nfs/dbraw/zinc/16/22/65/203162265.db2.gz ZREZFCUYENPRNN-HXUWFJFHSA-N 0 0 346.434 2.597 1 30 EFEFRN O=C1C(=O)C(Cl)=C2OC[C@](O)(Cc3ccccc3)c3cccc1c32 ZINC000072106586 203162555 /nfs/dbraw/zinc/16/25/55/203162555.db2.gz VJUCYNSHLVLWTD-LJQANCHMSA-N 0 0 340.762 2.820 1 30 EFEFRN O=C1C(=O)C(Cl)=C2OC[C@](O)(c3ccccc3)c3cccc1c32 ZINC000072106662 203163162 /nfs/dbraw/zinc/16/31/62/203163162.db2.gz MQVVFQDDSUGABF-SFHVURJKSA-N 0 0 326.735 2.626 1 30 EFEFRN NC(=S)N/N=C(/C=C/c1ccc([N+](=O)[O-])cc1)c1ccccc1 ZINC000072118555 203164359 /nfs/dbraw/zinc/16/43/59/203164359.db2.gz ILVOMMRNKIWJHI-OIJFLVMVSA-N 0 0 326.381 2.846 1 30 EFEFRN COc1ccc2c(c1)O[C@@H]1C3=C(OC[C@H]21)C(=O)c1ccccc1C3=O ZINC000073199683 203259880 /nfs/dbraw/zinc/25/98/80/203259880.db2.gz XSQMOHMPRQZEHK-KUHUBIRLSA-N 0 0 334.327 2.903 1 30 EFEFRN CCOC(=O)c1c2cc(OC)ccn2c2c1C(=O)C(C)=C(C)C2=O ZINC000073239701 203262264 /nfs/dbraw/zinc/26/22/64/203262264.db2.gz SWYHKFFVXDKIIW-UHFFFAOYSA-N 0 0 327.336 2.840 1 30 EFEFRN CCC1(CC)C[C@@H](CN2CCN(c3ccccc3C#N)CC2)OC1=O ZINC000103202840 204066595 /nfs/dbraw/zinc/06/65/95/204066595.db2.gz BCJJUBITTUDCIH-KRWDZBQOSA-N 0 0 341.455 2.802 1 30 EFEFRN N#Cc1cc2cnc(Nc3ccccn3)nc2n(C2CCCC2)c1=O ZINC000103271593 204070189 /nfs/dbraw/zinc/07/01/89/204070189.db2.gz ADFWNFOREDEKNS-UHFFFAOYSA-N 0 0 332.367 2.917 1 30 EFEFRN CC(Nc1cc(Cl)c([N+](=O)[O-])cc1O)=C1C(=O)C=C(C)OC1=O ZINC000103171304 204064888 /nfs/dbraw/zinc/06/48/88/204064888.db2.gz OHFRTOSEYCNUHT-NTUHNPAUSA-N 0 0 338.703 2.669 1 30 EFEFRN C=C1CC[C@H]2[C@@](C)(CO)[C@@H](O)CC[C@@]2(C)[C@H]1C/C=C1/CCOC1=O ZINC000017194393 211958746 /nfs/dbraw/zinc/95/87/46/211958746.db2.gz VFAUHRWHZPEKBY-OQDKQSJJSA-N 0 0 334.456 2.992 1 30 EFEFRN Fc1ccc(C#CCSc2nsnc2C23CN4C[C@@H]2[C@@H]3C4)cc1 ZINC000013798029 211640823 /nfs/dbraw/zinc/64/08/23/211640823.db2.gz DCPILGGEARJJCN-VMZNBEPHSA-N 0 0 343.452 2.634 1 30 EFEFRN C#CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc([N+](=O)[O-])cc1 ZINC000013746741 211631900 /nfs/dbraw/zinc/63/19/00/211631900.db2.gz WJGHBGQALZHTHT-UHFFFAOYSA-N 0 0 348.362 2.780 1 30 EFEFRN C=C(C)C(=O)OC/C1=C/C[C@@H]2C(=C)C(=O)O[C@H]2C/C(CO)=C\CC1 ZINC000013585356 211586850 /nfs/dbraw/zinc/58/68/50/211586850.db2.gz JLXDFAXJYYJYLO-KXABFBQCSA-N 0 0 332.396 2.623 1 30 EFEFRN C=CCNC(=O)[C@@H]1C=C(OC)C(=O)C[C@H]2c3ccccc3C[C@@]21C ZINC000169349798 206553757 /nfs/dbraw/zinc/55/37/57/206553757.db2.gz QGDNYEUUSUMPBS-FTRWYGJKSA-N 0 0 325.408 2.754 1 30 EFEFRN O=[N+]([O-])c1ccc(C=NNc2cc(Cl)nc3c(Cl)cnn32)o1 ZINC000169347808 206554175 /nfs/dbraw/zinc/55/41/75/206554175.db2.gz HFDOGRQLCFLFRI-LNKIKWGQSA-N 0 0 341.114 2.983 1 30 EFEFRN C=CCN(CC=C)C(=O)c1cc(Cn2c(C)nc3ccccc32)n[nH]1 ZINC000012301052 211336902 /nfs/dbraw/zinc/33/69/02/211336902.db2.gz RCUOJSXFUZHKRL-UHFFFAOYSA-N 0 0 335.411 2.930 1 30 EFEFRN CN(C)c1cccc(O[C@@H]2C=C[C@@H](C#Cc3ccccc3)O[C@@H]2CO)c1 ZINC000007992526 210880054 /nfs/dbraw/zinc/88/00/54/210880054.db2.gz PCCOXWOCHMGQTO-CEMLEFRQSA-N 0 0 349.430 2.868 1 30 EFEFRN CC(=O)OC[C@@H]1O[C@@H](C#CCC2CCCCC2)C=C[C@@H]1OC(C)=O ZINC000007991942 210879924 /nfs/dbraw/zinc/87/99/24/210879924.db2.gz OHMMHNPRESOTFE-FHWLQOOXSA-N 0 0 334.412 2.779 1 30 EFEFRN CC[C@@]1(C)Cc2c(C#N)c(SC)nc(N3CCOCC3)c2CO1 ZINC000019855730 273739217 /nfs/dbraw/zinc/73/92/17/273739217.db2.gz LSESSYWOIZWCFT-KRWDZBQOSA-N 0 0 333.457 2.753 3 30 EFEFRN C=C1C(=O)O[C@H]2/C=C(/C)C[C@@H]3C=C(C/C=C\[C@@](C)(O)CC[C@H]12)C(=O)O3 ZINC000169370446 526892478 /nfs/dbraw/zinc/89/24/78/526892478.db2.gz UAUBCCRPWFJTQA-MSQQTBQGSA-N 0 0 344.407 2.764 1 30 EFEFRN CC1=C[C@@]2(O)/C(=C\[C@@](C)(O)CC[C@H]3[C@@H](C[C@@H](C)C2=O)C3(C)C)C1=O ZINC000100076266 560053588 /nfs/dbraw/zinc/05/35/88/560053588.db2.gz FBVWSXCVYVNYII-RFONVQCZSA-N 0 0 332.440 2.585 1 30 biogenic,in-vitro EFEFRN COC1=C(c2ccc(O)cc2)C(=O)C(=O)C(c2ccc(O)cc2)C1=O ZINC000085970008 560066108 /nfs/dbraw/zinc/06/61/08/560066108.db2.gz JSYZSRUBUMBRHR-UHFFFAOYSA-N 0 0 338.315 2.576 1 30 biogenic,in-vitro EFEFRN 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