smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C#CCN(C)Cc1ccccc1CC(=O)[O-] ZINC000394893914 972765277 /nfs/dbraw/zinc/76/52/77/972765277.db2.gz ZQKFZVGQDWVGOI-UHFFFAOYSA-N -1 1 217.268 1.379 10 30 BDEEMM CC(C)(CCN1CCC[C@@H](C#N)C1)C(=O)[O-] ZINC000694589447 976700419 /nfs/dbraw/zinc/70/04/19/976700419.db2.gz FEIJBZXTWOESKL-JTQLQIEISA-N -1 1 224.304 1.723 10 30 BDEEMM COC(=O)[C@@H]1C/C(=N\[O-])c2ccccc21 ZINC000001443115 342701182 /nfs/dbraw/zinc/70/11/82/342701182.db2.gz OMGZOHFJDXEXSS-UUOLZROSSA-N -1 1 205.213 1.525 10 30 BDEEMM N#CCn1c(=O)[n-]c(=S)cc1-c1cccs1 ZINC000409438862 343845767 /nfs/dbraw/zinc/84/57/67/343845767.db2.gz PJFGFQSFNULFBO-UHFFFAOYSA-N -1 1 249.320 1.784 10 30 BDEEMM N#Cc1c(O)c(C(F)F)ccc1C(=O)[O-] ZINC000396158979 344632484 /nfs/dbraw/zinc/63/24/84/344632484.db2.gz HUUGYZJDKWERID-UHFFFAOYSA-N -1 1 213.139 1.900 10 30 BDEEMM N#Cc1ccc(Sc2nccc(=O)[n-]2)c(N)c1 ZINC000035675179 181130643 /nfs/dbraw/zinc/13/06/43/181130643.db2.gz MLEYGDOEXGORMI-UHFFFAOYSA-N -1 1 244.279 1.375 10 30 BDEEMM Cc1cc(=O)[n-]c(SC2=CC(=O)CC2)n1 ZINC000160272766 355806012 /nfs/dbraw/zinc/80/60/12/355806012.db2.gz YGCFRZHDYQFVHQ-UHFFFAOYSA-N -1 1 222.269 1.417 10 30 BDEEMM Cc1cnccc1-c1cc(C#N)c(=O)[n-]c1C ZINC000026144811 356668213 /nfs/dbraw/zinc/66/82/13/356668213.db2.gz DJIVFYYAGSEEHN-UHFFFAOYSA-N -1 1 225.251 1.925 10 30 BDEEMM Cc1cnc(C(=O)N[C@@H]2CCC[C@@H]2C#N)c([O-])c1 ZINC000408371129 386492888 /nfs/dbraw/zinc/49/28/88/386492888.db2.gz VMYKBBCQEAKOFJ-NXEZZACHSA-N -1 1 245.282 1.518 10 30 BDEEMM COC(=O)c1cc(C#N)c(OC(F)F)cc1[O-] ZINC000575385828 386946705 /nfs/dbraw/zinc/94/67/05/386946705.db2.gz OAXQWTMHIOOPDQ-UHFFFAOYSA-N -1 1 243.165 1.652 10 30 BDEEMM COC(=O)Cc1cc([O-])c(C#N)c(C(F)F)c1 ZINC000575387460 386948809 /nfs/dbraw/zinc/94/88/09/386948809.db2.gz HDZJOXXPRHXVOA-UHFFFAOYSA-N -1 1 241.193 1.917 10 30 BDEEMM Cc1cccc2[nH]c([O-])c(C#N)c(=O)c12 ZINC000521399206 256514040 /nfs/dbraw/zinc/51/40/40/256514040.db2.gz QMYOMWCJSYOYRO-UHFFFAOYSA-N -1 1 200.197 1.826 10 30 BDEEMM C=C1CCN(Cc2ncccc2C(=O)[O-])CC1 ZINC000382470930 487542636 /nfs/dbraw/zinc/54/26/36/487542636.db2.gz BHCGDHDMOMQUMR-UHFFFAOYSA-N -1 1 232.283 1.932 10 30 BDEEMM C=CCN(Cc1ncccc1C(=O)[O-])C1CC1 ZINC000382544823 487545606 /nfs/dbraw/zinc/54/56/06/487545606.db2.gz YGPWCJGYQKJKSM-UHFFFAOYSA-N -1 1 232.283 1.930 10 30 BDEEMM C#CCN(CC(=O)[O-])C[C@]1(C)CCCS1 ZINC000327602176 951117238 /nfs/dbraw/zinc/11/72/38/951117238.db2.gz JAJWSPFHGFILMX-NSHDSACASA-N -1 1 227.329 1.292 10 30 BDEEMM Cc1cc(O)c2c(c1)C(=O)C([O-])=CC2=O ZINC000013335062 178197528 /nfs/dbraw/zinc/19/75/28/178197528.db2.gz KVXSFHXUTPSVOY-UHFFFAOYSA-N -1 1 204.181 1.522 10 30 BDEEMM Cc1cc(=O)[n-]c(SC[C@H](C)C#N)n1 ZINC000036986692 347997552 /nfs/dbraw/zinc/99/75/52/347997552.db2.gz XMLQJFPYZPWVHD-ZCFIWIBFSA-N -1 1 209.274 1.330 10 30 BDEEMM N#Cc1cccnc1Sc1nccc(=O)[n-]1 ZINC000034937239 351351150 /nfs/dbraw/zinc/35/11/50/351351150.db2.gz ZOEBKNAVCGACCY-UHFFFAOYSA-N -1 1 230.252 1.188 10 30 BDEEMM Cc1cc2nc(C(N)=N[O-])oc2c(C)c1 ZINC000675057828 538480914 /nfs/dbraw/zinc/48/09/14/538480914.db2.gz KJSYRXBIPGDRHP-UHFFFAOYSA-N -1 1 205.217 1.539 10 30 BDEEMM N#Cc1cc(Br)cc2c([O-])coc21 ZINC000237984525 360299557 /nfs/dbraw/zinc/29/95/57/360299557.db2.gz YLURKQLDLOCXCR-UHFFFAOYSA-N -1 1 238.040 1.896 10 30 BDEEMM Cc1cnc(C(=O)N[C@H]2CCC[C@H]2C#N)c([O-])c1 ZINC000408371130 386491937 /nfs/dbraw/zinc/49/19/37/386491937.db2.gz VMYKBBCQEAKOFJ-UWVGGRQHSA-N -1 1 245.282 1.518 10 30 BDEEMM COC(=O)Cc1cc([O-])c(C#N)cc1C(F)F ZINC000575387468 386950092 /nfs/dbraw/zinc/95/00/92/386950092.db2.gz IBGCHRYQZCPVQB-UHFFFAOYSA-N -1 1 241.193 1.917 10 30 BDEEMM COC(=O)Cc1c([O-])cc(C(F)F)cc1C#N ZINC000575387803 388471848 /nfs/dbraw/zinc/47/18/48/388471848.db2.gz OWOPLQZUPLCRRK-UHFFFAOYSA-N -1 1 241.193 1.917 10 30 BDEEMM C#CCN[C@@H](C#N)c1ccc([O-])c(Cl)c1 ZINC000051963246 166191036 /nfs/dbraw/zinc/19/10/36/166191036.db2.gz OWLRPUMNFCPFPH-JTQLQIEISA-N -1 1 220.659 1.833 10 30 BDEEMM CC1=C([O-])C(=O)c2c(C=O)c(Cl)[nH]c2C1=O ZINC000004622290 168088245 /nfs/dbraw/zinc/08/82/45/168088245.db2.gz OMXBQKCIQLIDJH-UHFFFAOYSA-N -1 1 239.614 1.535 10 30 BDEEMM CCNC(=O)COc1ccccc1/C(C)=N/[O-] ZINC000019519262 170068829 /nfs/dbraw/zinc/06/88/29/170068829.db2.gz QBXWRTJSCCNGGW-NTEUORMPSA-N -1 1 236.271 1.400 10 30 BDEEMM C[C@@H]1CCc2cc(C#N)c(=O)[n-]c2[C@@H]1C ZINC000049812434 176239142 /nfs/dbraw/zinc/23/91/42/176239142.db2.gz SJJARFAHUJNCMQ-HTQZYQBOSA-N -1 1 202.257 1.932 10 30 BDEEMM C[C@H]1CCc2cc(C#N)c(=O)[n-]c2[C@H]1C ZINC000049812437 177209300 /nfs/dbraw/zinc/20/93/00/177209300.db2.gz SJJARFAHUJNCMQ-YUMQZZPRSA-N -1 1 202.257 1.932 10 30 BDEEMM N#C[C@H]1CCC[C@@H]1NC(=O)c1ncccc1[O-] ZINC000408334239 488071445 /nfs/dbraw/zinc/07/14/45/488071445.db2.gz MSNURJOPEFMWKB-BDAKNGLRSA-N -1 1 231.255 1.209 10 30 BDEEMM CC(C)c1ccc(S(=O)(=O)[N-]C(N)=O)cc1 ZINC000026481457 519838339 /nfs/dbraw/zinc/83/83/39/519838339.db2.gz XAEPQTLDVJBUOO-UHFFFAOYSA-N -1 1 242.300 1.371 10 30 BDEEMM CC(C)c1ccc(S(=O)(=O)N=C(N)[O-])cc1 ZINC000026481457 519838340 /nfs/dbraw/zinc/83/83/40/519838340.db2.gz XAEPQTLDVJBUOO-UHFFFAOYSA-N -1 1 242.300 1.371 10 30 BDEEMM COC(=O)[C@@H]1CC(=N[O-])c2ccccc21 ZINC000242592204 523669965 /nfs/dbraw/zinc/66/99/65/523669965.db2.gz OMGZOHFJDXEXSS-SECBINFHSA-N -1 1 205.213 1.525 10 30 BDEEMM N#C[C@H]1CCC[C@@H]1[N-]C(=O)C(F)(F)C(F)F ZINC000226699337 640790450 /nfs/dbraw/zinc/79/04/50/640790450.db2.gz OYJFDNRQWKFTQK-RITPCOANSA-N -1 1 238.184 1.695 10 30 BDEEMM C#CC[C@@H](COC)NCc1ccc(C(=O)[O-])o1 ZINC000716846847 977859369 /nfs/dbraw/zinc/85/93/69/977859369.db2.gz MRXLZVIXIXASTC-VIFPVBQESA-N -1 1 237.255 1.106 10 30 BDEEMM C#CCN(CC(=O)[O-])C[C@@]1(C)CCCS1 ZINC000327602175 951118118 /nfs/dbraw/zinc/11/81/18/951118118.db2.gz JAJWSPFHGFILMX-LLVKDONJSA-N -1 1 227.329 1.292 10 30 BDEEMM C#C[C@](C)(CC)NCc1cccc(C(=O)[O-])n1 ZINC000384173315 971914495 /nfs/dbraw/zinc/91/44/95/971914495.db2.gz NMLNRJWURPEFIV-CYBMUJFWSA-N -1 1 232.283 1.671 10 30 BDEEMM C[C@@H]1CN(CC2(C#N)CC2)CC[C@@H]1C(=O)[O-] ZINC000709440490 955009223 /nfs/dbraw/zinc/00/92/23/955009223.db2.gz WWQPWJGYQHZRAC-ZJUUUORDSA-N -1 1 222.288 1.333 10 30 BDEEMM C#CCN(Cc1ccc(C(=O)[O-])o1)C(C)C ZINC000688815649 976195154 /nfs/dbraw/zinc/19/51/54/976195154.db2.gz ZXCJBYIZTBEDGI-UHFFFAOYSA-N -1 1 221.256 1.821 10 30 BDEEMM C=CC[C@H](CC)NCC(F)(F)C(=O)[O-] ZINC000685956485 538902798 /nfs/dbraw/zinc/90/27/98/538902798.db2.gz VFJSTUKXHVASAA-ZETCQYMHSA-N -1 1 207.220 1.651 10 30 BDEEMM N#Cc1ccccc1Sc1nccc(=O)[n-]1 ZINC000034957985 187257251 /nfs/dbraw/zinc/25/72/51/187257251.db2.gz MKQCEESQCSCWFN-UHFFFAOYSA-N -1 1 229.264 1.793 10 30 BDEEMM CCc1cnc(-c2cc(C#N)c(=O)[n-]c2C)o1 ZINC000165466361 343556396 /nfs/dbraw/zinc/55/63/96/343556396.db2.gz AQMVIPGWTYEWLS-UHFFFAOYSA-N -1 1 229.239 1.772 10 30 BDEEMM C#CCN[C@](CC)(C(=O)[O-])c1ccc(C)cc1 ZINC000041730754 166191960 /nfs/dbraw/zinc/19/19/60/166191960.db2.gz HSTLEQKLQLDOCB-AWEZNQCLSA-N -1 1 231.295 1.908 10 30 BDEEMM Cc1ccc(-c2cc(=S)[n-]c(=O)n2CC#N)o1 ZINC000409439400 343847382 /nfs/dbraw/zinc/84/73/82/343847382.db2.gz RPQFSIATTQKGLG-UHFFFAOYSA-N -1 1 247.279 1.624 10 30 BDEEMM N#CCn1c(=O)[n-]c(=S)cc1-c1ccsc1 ZINC000409440491 343852243 /nfs/dbraw/zinc/85/22/43/343852243.db2.gz XBZLNTXJDZPZGV-UHFFFAOYSA-N -1 1 249.320 1.784 10 30 BDEEMM N#CCn1c(=O)[n-]c(=S)cc1-c1ccccn1 ZINC000409440532 343852409 /nfs/dbraw/zinc/85/24/09/343852409.db2.gz XIZKUWUMXYGMIQ-UHFFFAOYSA-N -1 1 244.279 1.118 10 30 BDEEMM C=CCn1c(=O)[n-]c(=S)cc1-c1ccco1 ZINC000409440688 343852878 /nfs/dbraw/zinc/85/28/78/343852878.db2.gz YPIFQIFCPGTGDP-UHFFFAOYSA-N -1 1 234.280 1.978 10 30 BDEEMM N#Cc1ccc(NCc2nn[n-]n2)cc1Cl ZINC000061846506 181124626 /nfs/dbraw/zinc/12/46/26/181124626.db2.gz OANFXPZEBIGBJP-UHFFFAOYSA-N -1 1 234.650 1.337 10 30 BDEEMM O=C(C#CBr)[N-]OC1CCCC1 ZINC000306606808 372045795 /nfs/dbraw/zinc/04/57/95/372045795.db2.gz SEPYLCARHXIHLC-UHFFFAOYSA-N -1 1 232.077 1.333 10 30 BDEEMM COC(=O)Cc1cc(C#N)c([O-])cc1C(F)F ZINC000575387775 386956171 /nfs/dbraw/zinc/95/61/71/386956171.db2.gz OCZDRVNEOZUNTD-UHFFFAOYSA-N -1 1 241.193 1.917 10 30 BDEEMM CCOC(=O)Cc1cc(C#N)c(CC)cc1[O-] ZINC000575386275 386948798 /nfs/dbraw/zinc/94/87/98/386948798.db2.gz LSVXACXJIXRYFV-UHFFFAOYSA-N -1 1 233.267 1.932 10 30 BDEEMM COC(=O)Cc1ccc([O-])c(C(F)F)c1C#N ZINC000575387474 386949316 /nfs/dbraw/zinc/94/93/16/386949316.db2.gz IYFCCLNNNOZNLY-UHFFFAOYSA-N -1 1 241.193 1.917 10 30 BDEEMM Cc1cc(-c2ccncc2)c(C#N)c(=O)[n-]1 ZINC000075620439 388661024 /nfs/dbraw/zinc/66/10/24/388661024.db2.gz HUSPZAOWLCDIIE-UHFFFAOYSA-N -1 1 211.224 1.617 10 30 BDEEMM CC1=C([O-])c2c(O)ccc(O)c2C(=O)C1=O ZINC000014815145 168088823 /nfs/dbraw/zinc/08/88/23/168088823.db2.gz YWAFPBDUACLSIJ-UHFFFAOYSA-N -1 1 220.180 1.309 10 30 biogenic,in-vitro BDEEMM COc1cccc(C=Nn2cn[n-]c2=S)c1 ZINC000038204741 175241774 /nfs/dbraw/zinc/24/17/74/175241774.db2.gz KVCXWYWVQYTUOK-SDQBBNPISA-N -1 1 234.284 1.831 10 30 BDEEMM C[C@@H]1CN(Cc2cccnc2C#N)C[C@@H]1C(=O)[O-] ZINC000104211189 176307135 /nfs/dbraw/zinc/30/71/35/176307135.db2.gz UNPGHUNCJLGDHO-KOLCDFICSA-N -1 1 245.282 1.106 10 30 BDEEMM CC(C)C(=O)C1=C([O-])OC(C)(C)OC1=O ZINC000100228932 519448215 /nfs/dbraw/zinc/44/82/15/519448215.db2.gz FZKJQNLTVRXRKY-UHFFFAOYSA-N -1 1 214.217 1.291 10 30 BDEEMM O=C1C(=O)C(CN2CCC2)=C([O-])c2ccccc21 ZINC000031739190 527129065 /nfs/dbraw/zinc/12/90/65/527129065.db2.gz RWCNXUPLFTXADU-UHFFFAOYSA-N -1 1 243.262 1.583 10 30 BDEEMM C[C@H]1CN(CC2(C#N)CC2)CC[C@@H]1C(=O)[O-] ZINC000709440484 955008742 /nfs/dbraw/zinc/00/87/42/955008742.db2.gz WWQPWJGYQHZRAC-UWVGGRQHSA-N -1 1 222.288 1.333 10 30 BDEEMM C#CCN(CCC(C)(C)CC)CC(=O)[O-] ZINC000696708029 968961267 /nfs/dbraw/zinc/96/12/67/968961267.db2.gz VUDBKSPNWZNLAD-UHFFFAOYSA-N -1 1 211.305 1.833 10 30 BDEEMM C=CCCCCNCC(F)(F)C(=O)[O-] ZINC000685957393 538904126 /nfs/dbraw/zinc/90/41/26/538904126.db2.gz WZBVYHUBDUBQHK-UHFFFAOYSA-N -1 1 207.220 1.652 10 30 BDEEMM O=C([O-])/C=C/C(=O)c1cc(F)ccc1O ZINC000028580565 187255640 /nfs/dbraw/zinc/25/56/40/187255640.db2.gz JBQBYXOFVKGSKI-ONEGZZNKSA-N -1 1 210.160 1.355 10 30 BDEEMM N#CCn1c(=O)[n-]c(=S)cc1-c1ccccc1 ZINC000409437400 343842686 /nfs/dbraw/zinc/84/26/86/343842686.db2.gz GEGVHCJXURRPPK-UHFFFAOYSA-N -1 1 243.291 1.723 10 30 BDEEMM CCOC(=O)Cc1cccc(C#N)c1[O-] ZINC000238260541 344352742 /nfs/dbraw/zinc/35/27/42/344352742.db2.gz PNSMUQSDDANMIS-UHFFFAOYSA-N -1 1 205.213 1.369 10 30 BDEEMM N#Cc1ccc(CC(=O)[O-])c(C(F)(F)F)c1O ZINC000514276051 344911818 /nfs/dbraw/zinc/91/18/18/344911818.db2.gz ULQUTOKMNGWHRP-UHFFFAOYSA-N -1 1 245.156 1.910 10 30 BDEEMM COc1cccc(C(=O)C=C(O)C(=O)[O-])c1 ZINC000101673213 187301225 /nfs/dbraw/zinc/30/12/25/187301225.db2.gz DIDGNCXCBYYBEA-POHAHGRESA-N -1 1 222.196 1.404 10 30 BDEEMM CC([O-])=C1C(=O)ON=C1c1ccccc1 ZINC000136035678 345471014 /nfs/dbraw/zinc/47/10/14/345471014.db2.gz SOBQDLUJYIKHSU-SECBINFHSA-N -1 1 203.197 1.153 10 30 BDEEMM N#C[C@@H]1CCC[C@@H]1NC(=O)c1cncc([O-])c1 ZINC000111742464 350285166 /nfs/dbraw/zinc/28/51/66/350285166.db2.gz DMGKPQWTIYKJPQ-KWQFWETISA-N -1 1 231.255 1.209 10 30 BDEEMM C#CCON=c1[n-]cc(Cl)cc1F ZINC000307512337 352632211 /nfs/dbraw/zinc/63/22/11/352632211.db2.gz MLRBYKOVRABPAC-UHFFFAOYSA-N -1 1 200.600 1.851 10 30 BDEEMM COC(=O)c1cc(C#N)c(Cl)cc1[O-] ZINC000306608095 360550796 /nfs/dbraw/zinc/55/07/96/360550796.db2.gz VLPGRLKPYFXHGM-UHFFFAOYSA-N -1 1 211.604 1.704 10 30 BDEEMM Cc1cc(Br)c([O-])c(/C=N/N)c1 ZINC000306147663 371988288 /nfs/dbraw/zinc/98/82/88/371988288.db2.gz ANGOCTQFLWRCMA-NYYWCZLTSA-N -1 1 229.077 1.756 10 30 BDEEMM N#CCn1c(=O)[n-]c(=S)cc1-c1ccco1 ZINC000409437457 383848469 /nfs/dbraw/zinc/84/84/69/383848469.db2.gz GYKCRFBXFMXALR-UHFFFAOYSA-N -1 1 233.252 1.316 10 30 BDEEMM CCOc1cc([O-])c(C#N)cc1CC#N ZINC000575643576 386581614 /nfs/dbraw/zinc/58/16/14/386581614.db2.gz BFMFGHYCZZBHLB-UHFFFAOYSA-N -1 1 202.213 1.729 10 30 BDEEMM 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