smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(=O)N(C)CC#CCN1CCC(CO)CC1 ZINC000026015937 187207280 /nfs/dbraw/zinc/20/72/80/187207280.db2.gz CIMGEAFWBMKAOH-UHFFFAOYSA-N 0 1 238.331 0.172 1 30 BCEFMN Cc1ccc(C(=O)/C(=C/N(C)C)[C@H](N)O)cc1 ZINC000205430349 350148175 /nfs/dbraw/zinc/14/81/75/350148175.db2.gz KXVURGWNUVZBHB-BIRHUZIMSA-N 0 1 234.299 0.900 2 30 BCEFMN N#CC1(NC(=O)[C@@H](N)Cc2cccs2)CC1 ZINC000049033989 181029779 /nfs/dbraw/zinc/02/97/79/181029779.db2.gz INBFODNGCPGUNU-VIFPVBQESA-N 0 1 235.312 0.790 1 30 BCEFMN N=CNN=C(N)C(Cl)(Cl)Cl ZINC000169323822 181197861 /nfs/dbraw/zinc/19/78/61/181197861.db2.gz OQQPTAMJWZZDDK-UHFFFAOYSA-N 0 1 203.460 0.825 1 30 BCEFMN CN(C)/C=C(\C(=O)c1cccc(F)c1)[C@@H](N)O ZINC000100492342 523967574 /nfs/dbraw/zinc/96/75/74/523967574.db2.gz HBMBGKKXJGKUMZ-PMDBQALLSA-N 0 1 238.262 0.731 2 30 BCEFMN N#C[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccoc1 ZINC000103248352 181058905 /nfs/dbraw/zinc/05/89/05/181058905.db2.gz YPPDYTWHIGZMKC-QWRGUYRKSA-N 0 1 233.271 0.664 1 30 BCEFMN N#Cc1ccc2c(c1)C[C@@H]1CNCCN1C2=O ZINC000096908046 181132353 /nfs/dbraw/zinc/13/23/53/181132353.db2.gz DUASGPJPDRYCSI-LLVKDONJSA-N 0 1 227.267 0.528 1 30 BCEFMN O[C@@]1(C#Cc2cccnc2)CN2CCC1CC2 ZINC000003808001 183215306 /nfs/dbraw/zinc/21/53/06/183215306.db2.gz VKRKHDCMNQLYKM-AWEZNQCLSA-N 0 1 228.295 0.890 1 30 BCEFMN C[n+]1[n-]cc2c1C(=O)C(Cl)=C(Cl)C2=O ZINC000100989954 187290996 /nfs/dbraw/zinc/29/09/96/187290996.db2.gz LMQVVLHLFUAVEP-GSVOUGTGSA-N 0 1 232.046 0.526 1 30 BCEFMN CC(=O)N(C(C)=O)[C@@H](C)C#CCN(C)C ZINC000027649140 188233577 /nfs/dbraw/zinc/23/35/77/188233577.db2.gz FKKDBBFXPOZWOA-VIFPVBQESA-N 0 1 210.277 0.335 1 30 BCEFMN N#CC(=N)c1ncn(-c2ccc(N)cc2)c1N ZINC000005580997 181026568 /nfs/dbraw/zinc/02/65/68/181026568.db2.gz YILGMKZJRUVDBH-UHFFFAOYSA-N 0 1 226.243 0.928 1 30 BCEFMN COc1ccc(NN=C(C#N)c2nn[nH]n2)cc1 ZINC000103274110 175138950 /nfs/dbraw/zinc/13/89/50/175138950.db2.gz IDRRUTXJGFVWPM-UKTHLTGXSA-N 0 1 243.230 0.548 1 30 BCEFMN COc1ccccc1C=NNC(=N)NO ZINC000017214206 175315562 /nfs/dbraw/zinc/31/55/62/175315562.db2.gz FZHXWDYLQJHDPG-IZZDOVSWSA-N 0 1 208.221 0.532 1 30 BCEFMN C[n+]1cc2c([n-]1)C(=O)C(Cl)=C(Cl)C2=O ZINC000100991673 187291046 /nfs/dbraw/zinc/29/10/46/187291046.db2.gz BOQKVBKZPDFBQE-VKHMYHEASA-N 0 1 232.046 0.526 1 30 BCEFMN N#CC(=NNc1ccc(F)cc1)c1nn[nH]n1 ZINC000103272332 181025452 /nfs/dbraw/zinc/02/54/52/181025452.db2.gz JNXXFTNBOWGMKV-MDWZMJQESA-N 0 1 231.194 0.679 1 30 BCEFMN N#C[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccccn1 ZINC000103248357 181058427 /nfs/dbraw/zinc/05/84/27/181058427.db2.gz CIMKPGAWTHODDN-RYUDHWBXSA-N 0 1 244.298 0.466 1 30 BCEFMN CN=C(NC#N)NC[C@H]1CC[C@@H](c2cnc[nH]2)O1 ZINC000013524084 187251075 /nfs/dbraw/zinc/25/10/75/187251075.db2.gz CCOQWVUQXNRKKP-SCZZXKLOSA-N 0 1 248.290 0.276 1 30 BCEFMN CC(=O)N(C)CC#CCN1CCC[C@H](CO)C1 ZINC000013831363 187251084 /nfs/dbraw/zinc/25/10/84/187251084.db2.gz WQVIACWXWNYNIC-ZDUSSCGKSA-N 0 1 238.331 0.172 3 30 BCEFMN O[C@]1(C#Cc2cccnc2)CN2CCC1CC2 ZINC000013905427 183250311 /nfs/dbraw/zinc/25/03/11/183250311.db2.gz VKRKHDCMNQLYKM-CQSZACIVSA-N 0 1 228.295 0.890 1 30 BCEFMN C=CCn1nnc(C2=CCCN(C)C2)n1 ZINC000013739822 187364009 /nfs/dbraw/zinc/36/40/09/187364009.db2.gz VBQFOIUZXHYBMC-UHFFFAOYSA-N 0 1 205.265 0.578 1 30 BCEFMN N#Cc1ccc2c(c1)C(=O)N1CCNC[C@H]1C2 ZINC000096907550 181131038 /nfs/dbraw/zinc/13/10/38/181131038.db2.gz LCSJDSADPYDRJY-LLVKDONJSA-N 0 1 227.267 0.528 1 30 BCEFMN O=C1CN(Cc2ccccc2)CC(=O)N1O ZINC000028819202 182762314 /nfs/dbraw/zinc/76/23/14/182762314.db2.gz REVOIXBUQBFJHP-UHFFFAOYSA-N 0 1 220.228 0.247 1 30 BCEFMN CN1[C@@H]2CCC[C@H]1C[C@@H]2OS(C)(=O)=O ZINC000013834346 173205479 /nfs/dbraw/zinc/20/54/79/173205479.db2.gz PVRLZVMVEMVTTG-YIZRAAEISA-N 0 1 219.306 0.588 1 30 BCEFMN COc1ccc([C@@H]2NC(=N)NC(=O)C2C#N)cc1 ZINC000139741421 175185335 /nfs/dbraw/zinc/18/53/35/175185335.db2.gz KKGZMWLLCZMPQH-ZJUUUORDSA-N 0 1 244.254 0.321 1 30 BCEFMN Cc1nc(NCc2ccccn2)c(C#N)c(=O)[nH]1 ZINC000027902636 180020488 /nfs/dbraw/zinc/02/04/88/180020488.db2.gz IICCUKKNFQNQHV-UHFFFAOYSA-N 0 1 241.254 0.957 1 30 BCEFMN N=C(N)NC(=O)c1oc(-c2ccccc2)cc1N ZINC000028822419 181322585 /nfs/dbraw/zinc/32/25/85/181322585.db2.gz FQAUWFQVTLTRCA-UHFFFAOYSA-N 0 1 244.254 0.942 1 30 BCEFMN NC/C(=N\NC(N)=S)c1ccccc1 ZINC000096914169 181323973 /nfs/dbraw/zinc/32/39/73/181323973.db2.gz DVXHJCIBQWWJBI-XYOKQWHBSA-N 0 1 208.290 0.183 1 30 BCEFMN CCOC(=O)[C@@](CC)(Cc1cnc[nH]1)[N+](=O)[O-] ZINC000169318645 170262206 /nfs/dbraw/zinc/26/22/06/170262206.db2.gz ILXVNBUAXMWBIB-SNVBAGLBSA-N 0 1 241.247 0.941 1 30 BCEFMN C[N+](C)(C)CC(=O)c1ccc([O-])c(O)c1 ZINC000001673501 717089298 /nfs/dbraw/zinc/08/92/98/717089298.db2.gz NTKVLGUCDUFBSN-UHFFFAOYSA-O 0 1 210.253 0.987 1 30 BCEFMN Cc1cc[n+](CC(=O)c2ccc([O-])c(O)c2)cn1 ZINC000040834613 178308500 /nfs/dbraw/zinc/30/85/00/178308500.db2.gz XZTKVEMWHVVXFY-UHFFFAOYSA-O 0 1 245.258 0.972 1 30 BCEFMN N#Cc1c(-c2ccc(O)cc2)nc(N)[nH]c1=O ZINC000042964586 181071515 /nfs/dbraw/zinc/07/15/15/181071515.db2.gz UDYLYLYSBYLZEO-UHFFFAOYSA-N 0 1 228.211 0.596 1 30 BCEFMN C=C1C(=O)c2c(ncn2C)C(=O)C1N1CC1 ZINC000028008775 168088369 /nfs/dbraw/zinc/08/83/69/168088369.db2.gz MRODYUFOADACAG-UHFFFAOYSA-N 0 1 217.228 0.389 1 30 BCEFMN C=C1C(=O)c2c(nc3n2CCC3)C(=O)C1N1CC1 ZINC000001554848 168088506 /nfs/dbraw/zinc/08/85/06/168088506.db2.gz JMPIKAIHZHQTPW-UHFFFAOYSA-N 0 1 243.266 0.798 1 30 BCEFMN CN1[C@H]2C[C@@H](OS(C)(=O)=O)[C@@H]1CCC2 ZINC000169327866 173204682 /nfs/dbraw/zinc/20/46/82/173204682.db2.gz PVRLZVMVEMVTTG-HRDYMLBCSA-N 0 1 219.306 0.588 1 30 BCEFMN NC(N=O)NN=Cc1cc(O)ccc1[N+](=O)[O-] ZINC000038467575 181200004 /nfs/dbraw/zinc/20/00/04/181200004.db2.gz QNASNZQWAUVEOE-ONNFQVAWSA-N 0 1 239.191 0.137 1 30 BCEFMN CN(C)/C=C(\C(=O)c1cccc(F)c1)[C@H](N)O ZINC000100492343 172349484 /nfs/dbraw/zinc/34/94/84/172349484.db2.gz HBMBGKKXJGKUMZ-OFFHKIPUSA-N 0 1 238.262 0.731 2 30 BCEFMN COc1ccc([C@H]2NC(=N)NC(=O)C2C#N)cc1 ZINC000139741270 175197935 /nfs/dbraw/zinc/19/79/35/175197935.db2.gz KKGZMWLLCZMPQH-NXEZZACHSA-N 0 1 244.254 0.321 1 30 BCEFMN COc1cccc(OC)c1C=NNC(=N)NO ZINC000040698167 175282007 /nfs/dbraw/zinc/28/20/07/175282007.db2.gz BYLUZILQVUDOPQ-WUXMJOGZSA-N 0 1 238.247 0.541 1 30 BCEFMN Cc1cc([N+](=O)[O-])cc(C(=O)Nc2nn[nH]n2)n1 ZINC000028259221 178270383 /nfs/dbraw/zinc/27/03/83/178270383.db2.gz AIGZZHBFANHOHH-UHFFFAOYSA-N 0 1 249.190 0.448 1 30 BCEFMN CC(=O)N(C)CC#CCN1CCC(F)CC1 ZINC000026015253 187372347 /nfs/dbraw/zinc/37/23/47/187372347.db2.gz AREUHIWMSXFILA-UHFFFAOYSA-N 0 1 226.295 0.902 1 30 BCEFMN Cc1ccc(C(=O)/C(=C/N(C)C)[C@@H](N)O)cc1 ZINC000205430336 350148080 /nfs/dbraw/zinc/14/80/80/350148080.db2.gz KXVURGWNUVZBHB-ZWXCPPHNSA-N 0 1 234.299 0.900 2 30 BCEFMN O[C@@]1(C#Cc2cnccn2)CN2CCC1CC2 ZINC000040917762 183214379 /nfs/dbraw/zinc/21/43/79/183214379.db2.gz XGXWLWYTBHPYGO-ZDUSSCGKSA-N 0 1 229.283 0.285 1 30 BCEFMN CC(=O)N(C)CC#CCN1CCCC[C@H]1CO ZINC000026014384 187372511 /nfs/dbraw/zinc/37/25/11/187372511.db2.gz FUIOHFOBCDDPBE-ZDUSSCGKSA-N 0 1 238.331 0.315 1 30 BCEFMN N#CC(=N)c1ncn(-c2ccccc2N)c1N ZINC000005581641 181026559 /nfs/dbraw/zinc/02/65/59/181026559.db2.gz JDQKMQOYSHJWBP-UHFFFAOYSA-N 0 1 226.243 0.928 1 30 BCEFMN C=C1C(=O)c2c(C)c(CO)[nH]c2C(O)=C1N1CC1 ZINC000027179263 168088773 /nfs/dbraw/zinc/08/87/73/168088773.db2.gz UPQCHDGTEHDQGJ-UHFFFAOYSA-N 0 1 246.266 0.784 1 30 BCEFMN Cc1ccccc1NN=C(C#N)c1nn[nH]n1 ZINC000103274098 179295541 /nfs/dbraw/zinc/29/55/41/179295541.db2.gz QAAAQXFCNRTIHR-UKTHLTGXSA-N 0 1 227.231 0.848 1 30 BCEFMN O=C(C[n+]1ccccn1)c1ccc([O-])c(O)c1 ZINC000040835334 182033308 /nfs/dbraw/zinc/03/33/08/182033308.db2.gz KUHDAAVQKNVBCC-UHFFFAOYSA-O 0 1 231.231 0.663 1 30 BCEFMN O[C@]1(C#Cc2cnccn2)CN2CCC1CC2 ZINC000040917763 183250225 /nfs/dbraw/zinc/25/02/25/183250225.db2.gz XGXWLWYTBHPYGO-CYBMUJFWSA-N 0 1 229.283 0.285 1 30 BCEFMN CCOC(=O)[C@](CC)(Cc1cnc[nH]1)[N+](=O)[O-] ZINC000169318646 170286159 /nfs/dbraw/zinc/28/61/59/170286159.db2.gz ILXVNBUAXMWBIB-JTQLQIEISA-N 0 1 241.247 0.941 1 30 BCEFMN CC(=O)N1CCCC[C@@H]1C#CCN(C)C ZINC000026935829 187372502 /nfs/dbraw/zinc/37/25/02/187372502.db2.gz CUYKZCBANJGJGJ-GFCCVEGCSA-N 0 1 208.305 0.952 1 30 BCEFMN C#CCCCC[n+]1ccn(C)c1/C=N/[O-] ZINC000027563823 188110123 /nfs/dbraw/zinc/11/01/23/188110123.db2.gz VRSUPYLJJFTWLE-UHFFFAOYSA-O 0 1 206.269 0.924 1 30 BCEFMN CSc1ncc(C[C@@H](C(=O)[O-])[N+](C)(C)C)[nH]1 ZINC000034218512 717124077 /nfs/dbraw/zinc/12/40/77/717124077.db2.gz GVQNHIYBRMFCMS-QMMMGPOBSA-O 0 1 244.340 0.834 1 30 in-vitro BCEFMN COc1ccccc1NN=C(C#N)c1nn[nH]n1 ZINC000103274106 175335881 /nfs/dbraw/zinc/33/58/81/175335881.db2.gz YKNXXQSHUCHGSL-MDWZMJQESA-N 0 1 243.230 0.548 1 30 BCEFMN Cc1cc(O)cc(C)c1C[C@H](N)C(=O)NO ZINC000028356301 178199552 /nfs/dbraw/zinc/19/95/52/178199552.db2.gz QXYGYDNLIPZCFY-JTQLQIEISA-N 0 1 224.260 0.384 1 30 BCEFMN Cc1nc(NCc2ccncc2)c(C#N)c(=O)[nH]1 ZINC000027891533 180020495 /nfs/dbraw/zinc/02/04/95/180020495.db2.gz AUMVBCJDNDTHSD-UHFFFAOYSA-N 0 1 241.254 0.957 1 30 BCEFMN COc1ccc(C=NNC(=N)N)cc1[N+](=O)[O-] ZINC000003160057 175048808 /nfs/dbraw/zinc/04/88/08/175048808.db2.gz QGARKUOFULRQDT-LFYBBSHMSA-N 0 1 237.219 0.420 1 30 BCEFMN N#CC(=NNc1ccccc1F)c1nn[nH]n1 ZINC000103272330 181025439 /nfs/dbraw/zinc/02/54/39/181025439.db2.gz VXWPIPUHWGYKFQ-MDWZMJQESA-N 0 1 231.194 0.679 1 30 BCEFMN C=C1C(=O)c2[nH]c(CO)c(C)c2C(O)=C1N1CC1 ZINC000027523290 168088535 /nfs/dbraw/zinc/08/85/35/168088535.db2.gz ARVYALYBJUWXGA-UHFFFAOYSA-N 0 1 246.266 0.784 1 30 BCEFMN