smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCN(CC)N=Nc1n[nH]c2nc(C)cc(C)c12 ZINC000101124763 169744211 /nfs/dbraw/zinc/74/42/11/169744211.db2.gz ZEEOXIOHEVEEGV-MSUUIHNZSA-N 0 0 246.318 2.915 1 10 BFCFRN O=C1NC(=S)C(=Cc2cccc(F)c2)S1 ZINC000043021369 187267267 /nfs/dbraw/zinc/26/72/67/187267267.db2.gz LNOBHIPFNCYSMR-YVMONPNESA-N 0 0 239.296 2.950 1 10 BFCFRN Cc1nn(C)c(-c2cccs2)c1[N+](=O)[N-]C#N ZINC000071333890 187275513 /nfs/dbraw/zinc/27/55/13/187275513.db2.gz FSDFEIYUTNUOFD-QINSGFPZSA-N 0 0 247.283 2.532 1 10 BFCFRN O=C1c2ccccc2C(=O)C12CCc1ccccc12 ZINC000001617079 182844916 /nfs/dbraw/zinc/84/49/16/182844916.db2.gz SVURPRPILSVOQG-UHFFFAOYSA-N 0 0 248.281 2.950 1 10 BFCFRN O=C1c2ccccc2C(=O)C1(F)c1ccccc1 ZINC000028759014 182845038 /nfs/dbraw/zinc/84/50/38/182845038.db2.gz WODHYLKBRMKQDN-UHFFFAOYSA-N 0 0 240.233 2.931 1 10 BFCFRN OCc1ccc(/C=C/c2ccc(O)c(O)c2)cc1 ZINC000028823000 183163055 /nfs/dbraw/zinc/16/30/55/183163055.db2.gz MOPNRRIRKWSIQS-DAFODLJHSA-N 0 0 242.274 2.761 1 10 BFCFRN CN(C)/N=N/c1ccc(C(N)=O)cc1C(C)(C)C ZINC000169315448 172353426 /nfs/dbraw/zinc/35/34/26/172353426.db2.gz YJPVXBLTCSOPHY-FOCLMDBBSA-N 0 0 248.330 2.643 1 10 BFCFRN COc1ccc(N(Cc2c[nH]cn2)C(C)C)cc1 ZINC000095561872 175137525 /nfs/dbraw/zinc/13/75/25/175137525.db2.gz WVVVJKFSBIWQSW-UHFFFAOYSA-N 0 0 245.326 2.833 1 10 BFCFRN COc1ccc2c(c1)C(=O)c1ccsc1C2=O ZINC000026166647 175207061 /nfs/dbraw/zinc/20/70/61/175207061.db2.gz FZFWZRWCZLOXBT-UHFFFAOYSA-N 0 0 244.271 2.532 1 10 BFCFRN CCCCCN(C)/N=N/c1ccc(C(N)=O)cc1 ZINC000027995435 168684510 /nfs/dbraw/zinc/68/45/10/168684510.db2.gz ZIRHOHGXPVKDPK-FOCLMDBBSA-N 0 0 248.330 2.906 1 10 BFCFRN Oc1cccc(/C=C/c2cc(O)c(O)cc2O)c1 ZINC000082308439 183287738 /nfs/dbraw/zinc/28/77/38/183287738.db2.gz BTKIAQUFTPDMOW-SNAWJCMRSA-N 0 0 244.246 2.679 1 10 BFCFRN CCOC(=O)c1ccc(C)c(/N=N/N(C)C)c1 ZINC000018169139 170295084 /nfs/dbraw/zinc/29/50/84/170295084.db2.gz KBMHHFCMMQOGQK-BUHFOSPRSA-N 0 0 235.287 2.732 1 10 BFCFRN COc1ccc2c(c1)ncn2-c1ccc(N)cc1 ZINC000003815794 175220197 /nfs/dbraw/zinc/22/01/97/175220197.db2.gz KLJLVCKIKCKKEA-UHFFFAOYSA-N 0 0 239.278 2.616 1 10 in-vivo BFCFRN COc1cccc(/N=N/[C@]2(C(C)=O)N=C2C)c1 ZINC000103186863 175241763 /nfs/dbraw/zinc/24/17/63/175241763.db2.gz WCLXWRCYLYNUOH-XROPSADXSA-N 0 0 231.255 2.539 1 10 BFCFRN C(=C/N1CCOCC1)\N=N\c1ccccc1 ZINC000040828571 166225789 /nfs/dbraw/zinc/22/57/89/166225789.db2.gz ZZJZGISTFKBICI-ZGDGPSKSSA-N 0 0 217.272 2.574 1 10 BFCFRN CC1(C)OC(=O)C(N=Nc2ccccc2)C(=O)O1 ZINC000102376077 188322931 /nfs/dbraw/zinc/32/29/31/188322931.db2.gz FQWITVPLFMXCSI-YPKPFQOOSA-N 0 0 248.238 2.807 1 10 BFCFRN CC[C@H](O)CNN=C1C(=O)C(C)(C)OC1(C)C ZINC000027550832 171553856 /nfs/dbraw/zinc/55/38/56/171553856.db2.gz BOHGRLNUBGGVJZ-XTOMJFGFSA-N 0 0 242.319 2.567 1 10 BFCFRN COc1cccc2c1C(=O)c1sccc1C2=O ZINC000026168378 175301198 /nfs/dbraw/zinc/30/11/98/175301198.db2.gz GPXMMGSLTKJRPG-UHFFFAOYSA-N 0 0 244.271 2.532 1 10 BFCFRN COc1cccc2c1C(=O)c1ccsc1C2=O ZINC000026163423 175301582 /nfs/dbraw/zinc/30/15/82/175301582.db2.gz YWVIGKCIUIXJNY-UHFFFAOYSA-N 0 0 244.271 2.532 1 10 BFCFRN S=C1N=NC(c2ccc(-n3cccc3)cc2)O1 ZINC000040980241 187264494 /nfs/dbraw/zinc/26/44/94/187264494.db2.gz IRCKJZAWIHWSPY-UHFFFAOYSA-N 0 0 243.291 2.816 1 10 BFCFRN O=C1c2ccccc2-c2nnc(-c3ccco3)cc21 ZINC000013743550 182844866 /nfs/dbraw/zinc/84/48/66/182844866.db2.gz UGGFLMWYLHAWIG-UHFFFAOYSA-N 0 0 248.241 2.948 1 10 BFCFRN Oc1ccc2c(c1O)OC[C@@H](c1ccccc1)C2 ZINC000064560171 183285079 /nfs/dbraw/zinc/28/50/79/183285079.db2.gz LJTHUYWKJJAQOG-LBPRGKRZSA-N 0 0 242.274 2.817 1 10 BFCFRN CCOC(=O)c1ccc(/N=N/N(C)CC)cc1 ZINC000169323190 170294404 /nfs/dbraw/zinc/29/44/04/170294404.db2.gz GEXCTBYRRNCRBR-BUHFOSPRSA-N 0 0 235.287 2.814 1 10 BFCFRN COc1ccccc1NNC1=C(C)N=NC1=O ZINC000102754721 175315792 /nfs/dbraw/zinc/31/57/92/175315792.db2.gz NRCCLBAIQUIZDX-YPKPFQOOSA-N 0 0 232.243 2.848 1 10 BFCFRN COc1ccc(N=Nc2ccc(N)nc2N)cc1 ZINC000253995378 187233868 /nfs/dbraw/zinc/23/38/68/187233868.db2.gz ZYFQLPWMMMZNRY-UHFFFAOYSA-N 0 0 243.270 2.670 3 10 BFCFRN Oc1cc2c(c(-c3ccccc3)c1O)COCC2 ZINC000095617918 571796714 /nfs/dbraw/zinc/79/67/14/571796714.db2.gz VRLJYLQPMSKUMO-UHFFFAOYSA-N 0 0 242.274 2.838 1 10 endogenous,in-man BFCFRN Nc1ccc(NN=C2C=CC=CC2=O)c(N)c1 ZINC000102724248 181698653 /nfs/dbraw/zinc/69/86/53/181698653.db2.gz BMTKGYFAPSWLDE-NXVVXOECSA-N 0 0 228.255 2.972 1 10 BFCFRN Oc1ccc(-c2nc3ccccc3o2)cc1O ZINC000028964680 183266303 /nfs/dbraw/zinc/26/63/03/183266303.db2.gz QLQHGVABFSONLC-UHFFFAOYSA-N 0 0 227.219 2.906 1 10 BFCFRN CN(C)C(=S)N=NC1Nc2ccccc2C1=O ZINC000101858835 172393036 /nfs/dbraw/zinc/39/30/36/172393036.db2.gz OWBQGZHQCUBQSR-BUHFOSPRSA-N 0 0 248.311 2.804 1 10 BFCFRN COc1cccc(/N=N/[C@@]2(C(C)=O)N=C2C)c1 ZINC000103186865 175241688 /nfs/dbraw/zinc/24/16/88/175241688.db2.gz WCLXWRCYLYNUOH-TZFAWSOVSA-N 0 0 231.255 2.539 1 10 BFCFRN CC1(C)CC[C@H]2C(=O)c3ccccc3C(=O)[C@H]2O1 ZINC000033832918 290769973 /nfs/dbraw/zinc/76/99/73/290769973.db2.gz QVKVZFPTZFLMOU-FZMZJTMJSA-N 0 0 244.290 2.639 1 10 biogenic,in-vitro BFCFRN Nc1ccc(CCC(=O)Oc2ccccc2)cc1 ZINC000053294840 181704837 /nfs/dbraw/zinc/70/48/37/181704837.db2.gz PPWUYDPSSHUGAU-UHFFFAOYSA-N 0 0 241.290 2.807 1 10 BFCFRN Oc1cc(CCc2ccccc2)cc(O)c1O ZINC000014652549 183256677 /nfs/dbraw/zinc/25/66/77/183256677.db2.gz IXCDMVAMUUBIMY-UHFFFAOYSA-N 0 0 230.263 2.589 1 10 BFCFRN CC1=S=C(N2CCCCC2)SC1=S ZINC000408715110 133447117 /nfs/dbraw/zinc/44/71/17/133447117.db2.gz KOLGLIRKOIDCDG-UHFFFAOYSA-N 0 0 231.411 2.559 2 10 BFCFRN CN(C)C(=S)N=NC1Nc2ccccc2C1=O ZINC000013121662 172393144 /nfs/dbraw/zinc/39/31/44/172393144.db2.gz OWBQGZHQCUBQSR-YPKPFQOOSA-N 0 0 248.311 2.804 1 10 BFCFRN COc1ccccc1/N=N/[C@]1(C(C)=O)N=C1C ZINC000103186858 175315331 /nfs/dbraw/zinc/31/53/31/175315331.db2.gz ZGTCEOHETOQIMH-XROPSADXSA-N 0 0 231.255 2.539 1 10 BFCFRN COc1ccccc1/N=N/[C@@]1(C(C)=O)N=C1C ZINC000103186860 175315826 /nfs/dbraw/zinc/31/58/26/175315826.db2.gz ZGTCEOHETOQIMH-TZFAWSOVSA-N 0 0 231.255 2.539 1 10 BFCFRN OCc1ccc(/C=C\c2ccc(O)c(O)c2)cc1 ZINC000028823005 183163577 /nfs/dbraw/zinc/16/35/77/183163577.db2.gz MOPNRRIRKWSIQS-RJRFIUFISA-N 0 0 242.274 2.761 1 10 BFCFRN O=c1cc2[nH]cc(-c3ccncc3)cc-2cc1O ZINC000012352637 183262942 /nfs/dbraw/zinc/26/29/42/183262942.db2.gz PWPSIWFFYVGDHO-UHFFFAOYSA-N 0 0 238.246 2.708 1 10 in-vivo BFCFRN COc1ccc(NNC2=C(C)N=NC2=O)cc1 ZINC000101490380 175049590 /nfs/dbraw/zinc/04/95/90/175049590.db2.gz OGYRNVQTRPIILW-BUHFOSPRSA-N 0 0 232.243 2.848 1 10 BFCFRN Cc1ccc(N=Nc2cc(=O)[nH]c(=O)[nH]2)cc1C ZINC000018191748 178359429 /nfs/dbraw/zinc/35/94/29/178359429.db2.gz IUARPJOOFZMFQC-FOCLMDBBSA-N 0 0 244.254 2.508 1 10 BFCFRN Oc1ccc(CCc2ccc(O)c(O)c2)cc1 ZINC000013340862 183269203 /nfs/dbraw/zinc/26/92/03/183269203.db2.gz HPRNXGQVPZPZNM-UHFFFAOYSA-N 0 0 230.263 2.589 1 10 BFCFRN Oc1ccc(CCc2ccc(F)cc2)c(O)c1O ZINC000064447227 183269795 /nfs/dbraw/zinc/26/97/95/183269795.db2.gz VBGJSVZUKFPNNE-UHFFFAOYSA-N 0 0 248.253 2.728 1 10 BFCFRN CCc1nc2cc(N=NN(C)C)ccc2[nH]1 ZINC000013215790 172009840 /nfs/dbraw/zinc/00/98/40/172009840.db2.gz ALDYMOVIRQWCSN-CCEZHUSRSA-N 0 0 217.276 2.686 1 10 BFCFRN Cc1cccnc1NCc1cccc(F)c1O ZINC000083358650 643439347 /nfs/dbraw/zinc/43/93/47/643439347.db2.gz MHNSGDXORMITBH-UHFFFAOYSA-N 0 0 232.258 2.847 1 10 BFCFRN Cc1cc2c(s1)C(=O)c1sccc1C2=O ZINC000001635066 178293020 /nfs/dbraw/zinc/29/30/20/178293020.db2.gz IAAALXHIXSGPCF-UHFFFAOYSA-N 0 0 234.301 2.893 1 10 BFCFRN Nc1n[nH]c(N)c1/N=N\c1ccc(Cl)cc1 ZINC000102730318 181773256 /nfs/dbraw/zinc/77/32/56/181773256.db2.gz AFJGGVKGGIUNFB-YPKPFQOOSA-N 0 0 236.666 2.643 1 10 BFCFRN Oc1ccc(O)c(/C=C/c2ccc(O)c(O)c2)c1 ZINC000072116450 183276670 /nfs/dbraw/zinc/27/66/70/183276670.db2.gz COQQOQJEIYYLCB-HNQUOIGGSA-N 0 0 244.246 2.679 1 10 BFCFRN Oc1ccc2c(c1O)OC[C@H](c1ccccc1)C2 ZINC000064560165 183285123 /nfs/dbraw/zinc/28/51/23/183285123.db2.gz LJTHUYWKJJAQOG-GFCCVEGCSA-N 0 0 242.274 2.817 1 10 BFCFRN CCCSC(=S)NCc1ccncc1 ZINC000169327306 169334723 /nfs/dbraw/zinc/33/47/23/169334723.db2.gz INVFZKKBDGREGW-UHFFFAOYSA-N 0 0 226.370 2.599 1 10 BFCFRN