smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Oc1c(Cl)cc(Cl)cc1/C=N\CCn1cccn1 ZINC000096908573 185128325 /nfs/dbraw/zinc/12/83/25/185128325.db2.gz ZYEYGCJFMPCHGR-NVNXTCNLSA-N 0 1 284.146 3.015 1 30 CGEFMN N#Cc1ccc2[nH]cc([C@H]3CC[C@H](N4CCOCC4)C3)c2c1 ZINC000038684188 174152466 /nfs/dbraw/zinc/15/24/66/174152466.db2.gz HBLFIZWSFUABEH-GJZGRUSLSA-N 0 1 295.386 3.008 1 30 CGEFMN CN(C)c1ccc(C=Nc2nc3ccc(C#N)cc3[nH]2)cc1 ZINC000071280871 176108967 /nfs/dbraw/zinc/10/89/67/176108967.db2.gz LTBGAYBAJHTOPM-YBFXNURJSA-N 0 1 289.342 3.251 1 30 CGEFMN C=CCc1ccc(OC)c(-c2cc(C=O)cc(O)c2O)c1 ZINC000096909630 185129455 /nfs/dbraw/zinc/12/94/55/185129455.db2.gz XUHOPCGXTWWZNK-UHFFFAOYSA-N 0 1 284.311 3.314 1 30 CGEFMN C=C(CN1Cc2cccc3[nH]c(=O)n(c32)C[C@@H]1C)C(C)C ZINC000006495345 170207358 /nfs/dbraw/zinc/20/73/58/170207358.db2.gz JAVCYAIBUAHAMA-ZDUSSCGKSA-N 0 1 285.391 3.158 1 30 CGEFMN N#Cc1c(=O)[nH]c(-c2ccsc2)cc1-c1ccccc1O ZINC000045321177 175359086 /nfs/dbraw/zinc/35/90/86/175359086.db2.gz AFUPHXBFJOGFIF-UHFFFAOYSA-N 0 1 294.335 3.348 1 30 CGEFMN C=C(C)CN1Cc2cccc3[nH]c(=O)n(c32)[C@H](CCC)C1 ZINC000006381047 170196940 /nfs/dbraw/zinc/19/69/40/170196940.db2.gz WGQGNLHTPWDEMA-CQSZACIVSA-N 0 1 285.391 3.475 1 30 CGEFMN COc1ccc2c(c1)nc(C)cc2NN=Cc1ccccc1 ZINC000045186580 175326461 /nfs/dbraw/zinc/32/64/61/175326461.db2.gz FACSCIBTNBDOJV-XDHOZWIPSA-N 0 1 291.354 3.420 1 30 CGEFMN CCc1ccc(/C=C/C(=O)c2ccc(N)cc2O)cc1 ZINC000096914964 185129503 /nfs/dbraw/zinc/12/95/03/185129503.db2.gz VRPWGPDXIZXSOW-JXMROGBWSA-N 0 1 267.328 3.433 1 30 CGEFMN Nc1ccc(C(=O)/C=C/c2ccc(F)cc2)c(O)c1 ZINC000096914994 185128936 /nfs/dbraw/zinc/12/89/36/185128936.db2.gz MEYPBAPJIZHUNZ-FPYGCLRLSA-N 0 1 257.264 3.010 1 30 CGEFMN C=C(CN1Cc2cccc3[nH]c(=O)n(c32)C[C@H]1C)C(C)C ZINC000006488719 170205255 /nfs/dbraw/zinc/20/52/55/170205255.db2.gz JAVCYAIBUAHAMA-CYBMUJFWSA-N 0 1 285.391 3.158 1 30 CGEFMN CC(C)=CC(=O)c1cc([C@H](C)OC(C)=O)ccc1O ZINC000013306642 560213994 /nfs/dbraw/zinc/21/39/94/560213994.db2.gz OMEOWFVOQASFOM-JTQLQIEISA-N 0 1 262.305 3.165 1 30 biogenic,in-vitro CGEFMN Nc1ccc(C(=O)/C=C/c2c[nH]c3ccccc23)c(O)c1 ZINC000096914969 185129441 /nfs/dbraw/zinc/12/94/41/185129441.db2.gz VOJCRYJUMPFEFY-VMPITWQZSA-N 0 1 278.311 3.352 1 30 CGEFMN O=C(CCCCCCc1nc2ccc(Cl)cc2[nH]1)NO ZINC000096914752 185129284 /nfs/dbraw/zinc/12/92/84/185129284.db2.gz ITMQMELYTRQGES-UHFFFAOYSA-N 0 1 295.770 3.215 1 30 CGEFMN CN1CCC[C@@H](O/N=C/c2cccc(C(F)(F)F)c2)C1 ZINC000095587381 185012772 /nfs/dbraw/zinc/01/27/72/185012772.db2.gz LXOHSHNIWNUDBG-AGZSBTIMSA-N 0 1 286.297 3.150 1 30 CGEFMN N#Cc1ccc2[nH]cc([C@@H]3CC[C@H](N4CCOCC4)C3)c2c1 ZINC000038684186 174152161 /nfs/dbraw/zinc/15/21/61/174152161.db2.gz HBLFIZWSFUABEH-CABCVRRESA-N 0 1 295.386 3.008 1 30 CGEFMN CN1CCCC[C@@H]1/C=C1/C(=O)[C@@]2(C)CC[C@@H]1C2(C)C ZINC000040712649 174381022 /nfs/dbraw/zinc/38/10/22/174381022.db2.gz REXFUIUHSLVKMM-NIYQNQTLSA-N 0 1 261.409 3.422 1 30 CGEFMN Cc1ccc(O)c(C(=O)/C=C/c2ccc([N+](=O)[O-])o2)c1 ZINC000027198871 171509818 /nfs/dbraw/zinc/50/98/18/171509818.db2.gz MWMAOSUDKOSFOB-ZZXKWVIFSA-N 0 1 273.244 3.098 1 30 CGEFMN COc1cc(O)cc(O)c1C(=O)/C=C/c1ccc(F)cc1 ZINC000045339125 175361150 /nfs/dbraw/zinc/36/11/50/175361150.db2.gz ROKRINPAINFXQK-QPJJXVBHSA-N 0 1 288.274 3.142 1 30 CGEFMN COc1cc(O)cc(O)c1C(=O)/C=C/c1ccc(C)cc1 ZINC000045354666 175361977 /nfs/dbraw/zinc/36/19/77/175361977.db2.gz AKMLJGLXRDIUIP-BQYQJAHWSA-N 0 1 284.311 3.311 1 30 CGEFMN CCOc1ccc(/C=C/C(=O)c2ccc(N)cc2O)cc1 ZINC000096914991 185129493 /nfs/dbraw/zinc/12/94/93/185129493.db2.gz RUUQZQTXQZKGNW-BJMVGYQFSA-N 0 1 283.327 3.269 1 30 CGEFMN CC(=NNC(=N)N)c1ccc2c(ccc3ccccc32)c1 ZINC000045324816 175359624 /nfs/dbraw/zinc/35/96/24/175359624.db2.gz RYDIDEXBAJOGMJ-RGVLZGJSSA-N 0 1 276.343 3.200 1 30 CGEFMN COc1cc(O)cc(O)c1C(=O)/C=C/c1ccccc1F ZINC000045339127 175361168 /nfs/dbraw/zinc/36/11/68/175361168.db2.gz RVFUULXFSQJTTA-VOTSOKGWSA-N 0 1 288.274 3.142 1 30 CGEFMN C#Cc1cc(NC(=O)c2cc(Cl)ccc2O)ccc1F ZINC000095574559 185010653 /nfs/dbraw/zinc/01/06/53/185010653.db2.gz MRLSVABNXWLECU-UHFFFAOYSA-N 0 1 289.693 3.418 1 30 CGEFMN CN1CCCC[C@@H]1/C=C1\c2ccccc2CCC1=O ZINC000040488567 174290369 /nfs/dbraw/zinc/29/03/69/174290369.db2.gz IKOISXUHUSCVOV-RGHBXIHOSA-N 0 1 255.361 3.070 1 30 CGEFMN CN1CCCC[C@H]1/C=C1/C(=O)[C@@]2(C)CC[C@@H]1C2(C)C ZINC000040712647 174380996 /nfs/dbraw/zinc/38/09/96/174380996.db2.gz REXFUIUHSLVKMM-IYZGTYMFSA-N 0 1 261.409 3.422 1 30 CGEFMN C=C(C)CN1Cc2cccc3[nH]c(=O)n(c32)[C@@H](CCC)C1 ZINC000006381352 170196949 /nfs/dbraw/zinc/19/69/49/170196949.db2.gz WGQGNLHTPWDEMA-AWEZNQCLSA-N 0 1 285.391 3.475 1 30 CGEFMN CN1CCC[C@H](O/N=C/c2cccc(C(F)(F)F)c2)C1 ZINC000095587380 185011721 /nfs/dbraw/zinc/01/17/21/185011721.db2.gz LXOHSHNIWNUDBG-VVSAQIQQSA-N 0 1 286.297 3.150 1 30 CGEFMN C#CCOc1cccc2c1-c1cccc3c1[C@@H](C2)N(C)CC3 ZINC000045366992 175363091 /nfs/dbraw/zinc/36/30/91/175363091.db2.gz SIOFUKNCUIDAPQ-QGZVFWFLSA-N 0 1 289.378 3.451 1 30 in-vitro CGEFMN C=C(C)CN1Cc2cccc3[nH]c(=O)n(c32)C[C@H]1CCC ZINC000006381074 170196793 /nfs/dbraw/zinc/19/67/93/170196793.db2.gz WKPOQSWCUHFVGV-CQSZACIVSA-N 0 1 285.391 3.302 1 30 CGEFMN CC(=NNC(=N)N)c1ccc2ccc3ccccc3c2c1 ZINC000045191759 175326240 /nfs/dbraw/zinc/32/62/40/175326240.db2.gz YQAHFCBHRNWAAG-RGVLZGJSSA-N 0 1 276.343 3.200 1 30 CGEFMN C#CCOc1cccc(-c2cc(=O)c3c(O)cccc3o2)c1 ZINC000095602960 185015321 /nfs/dbraw/zinc/01/53/21/185015321.db2.gz OCMGAXUTMOJVBQ-UHFFFAOYSA-N 0 1 292.290 3.178 1 30 in-vitro CGEFMN N#C[C@@H](c1nc2ccccc2s1)c1cc(Cl)ncn1 ZINC000006584383 170215593 /nfs/dbraw/zinc/21/55/93/170215593.db2.gz UJUCUFQXQWOTOY-MRVPVSSYSA-N 0 1 286.747 3.395 1 30 CGEFMN N#Cc1ccc(-c2csc(N=NCc3ccco3)n2)cc1 ZINC000095572385 185010676 /nfs/dbraw/zinc/01/06/76/185010676.db2.gz LWUULZNJVZBDGT-MFOYZWKCSA-N 0 1 294.339 3.143 1 30 CGEFMN CC(C)n1c(N)nc2ccc(/C(=N/O)c3ccccc3)cc21 ZINC000005835611 170145389 /nfs/dbraw/zinc/14/53/89/170145389.db2.gz CZUASZHISYLYCM-CAPFRKAQSA-N 0 1 294.358 3.426 1 30 CGEFMN N[C@H]1CCc2ccccc2/C(=C/c2ccccc2)C1=O ZINC000095566045 185010180 /nfs/dbraw/zinc/01/01/80/185010180.db2.gz LLPUGHKEWRHKIU-WBILKINKSA-N 0 1 263.340 3.070 1 30 CGEFMN Cc1ccc(/C=C/C(=O)c2ccc(N(C)C)cc2O)o1 ZINC000096914979 185129164 /nfs/dbraw/zinc/12/91/64/185129164.db2.gz CXFADWSMBPRWFM-VQHVLOKHSA-N 0 1 271.316 3.256 1 30 CGEFMN C=C(C)CN1Cc2cccc3[nH]c(=O)n(c32)C[C@@H]1CCC ZINC000006381372 170196718 /nfs/dbraw/zinc/19/67/18/170196718.db2.gz WKPOQSWCUHFVGV-AWEZNQCLSA-N 0 1 285.391 3.302 1 30 CGEFMN CSc1nc2n[nH]c(C#N)c2c(-c2ccc(C)cc2C)n1 ZINC000095571992 185010150 /nfs/dbraw/zinc/01/01/50/185010150.db2.gz JLHANIOSKKTGST-UHFFFAOYSA-N 0 1 295.371 3.230 1 30 CGEFMN Cc1ccc(/C=C/C(=O)c2ccc(N)cc2O)s1 ZINC000096914990 185129098 /nfs/dbraw/zinc/12/90/98/185129098.db2.gz SJIMDPYKRMGMJJ-FNORWQNLSA-N 0 1 259.330 3.240 1 30 CGEFMN N#Cc1ccc2[nH]cc([C@H]3CC[C@@H](N4CCOCC4)C3)c2c1 ZINC000038684192 174152383 /nfs/dbraw/zinc/15/23/83/174152383.db2.gz HBLFIZWSFUABEH-LSDHHAIUSA-N 0 1 295.386 3.008 1 30 CGEFMN C#CCOc1ccc(-c2cc(=O)c3c(O)cccc3o2)cc1 ZINC000095603216 185015001 /nfs/dbraw/zinc/01/50/01/185015001.db2.gz QYXMHKBBPZNHGW-UHFFFAOYSA-N 0 1 292.290 3.178 1 30 CGEFMN C=CCc1cc(-c2cc(C=O)ccc2O)ccc1O ZINC000014585163 560222558 /nfs/dbraw/zinc/22/25/58/560222558.db2.gz GTEXHGPQCNGASJ-UHFFFAOYSA-N 0 1 254.285 3.306 1 30 biogenic,in-vitro CGEFMN N#Cc1ccc2nc(N=Cc3cccs3)[nH]c2c1 ZINC000071294822 176112082 /nfs/dbraw/zinc/11/20/82/176112082.db2.gz QNRMJVQJIDMLOK-OVCLIPMQSA-N 0 1 252.302 3.247 1 30 CGEFMN O/N=C(\CSc1ccccc1)c1cccc(O)c1 ZINC000095580395 185010899 /nfs/dbraw/zinc/01/08/99/185010899.db2.gz CEHZWJYAGWXBSE-CCEZHUSRSA-N 0 1 259.330 3.363 1 30 CGEFMN N#Cc1ccc(-c2cc(O)c3c(=O)cccc-3o2)cc1 ZINC000068267300 526581238 /nfs/dbraw/zinc/58/12/38/526581238.db2.gz ABQVAYHSMQNMOL-UHFFFAOYSA-N 0 1 263.252 3.037 1 30 CGEFMN N#Cc1ccc(-c2cc(=O)c3c(O)cccc3o2)cc1 ZINC000068267300 526581248 /nfs/dbraw/zinc/58/12/48/526581248.db2.gz ABQVAYHSMQNMOL-UHFFFAOYSA-N 0 1 263.252 3.037 1 30 CGEFMN N#C[C@H](c1nc2ccccc2s1)c1cc(Cl)ncn1 ZINC000001861456 169760914 /nfs/dbraw/zinc/76/09/14/169760914.db2.gz UJUCUFQXQWOTOY-QMMMGPOBSA-N 0 1 286.747 3.395 1 30 CGEFMN CCCC[C@H]([NH3+])c1cc(-c2ccccc2[O-])nc(N)c1C#N ZINC000028347203 171556852 /nfs/dbraw/zinc/55/68/52/171556852.db2.gz NTAHTPBAKPQOHK-AWEZNQCLSA-N 0 1 296.374 3.098 1 30 CGEFMN N#Cc1ccc2[nH]cc([C@@H]3CC[C@@H](N4CCOCC4)C3)c2c1 ZINC000038684190 174152073 /nfs/dbraw/zinc/15/20/73/174152073.db2.gz HBLFIZWSFUABEH-HUUCEWRRSA-N 0 1 295.386 3.008 1 30 CGEFMN