smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C#CCN1CCC(C)(C)CC1 60313620 537862974 /nfs/dbraw/zinc/86/29/74/537862974.db2.gz VTTSYCSMXOZFGP-UHFFFAOYSA-N 0 3 151.253 1.742 50 30 ADEAHN COC[C@H](N)c1cccc(C#N)c1 104662597 537954911 /nfs/dbraw/zinc/95/49/11/537954911.db2.gz VRQTVZNPCDOWSI-JTQLQIEISA-N 0 3 176.219 1.204 50 30 ADEAHN COC[C@@H](N)c1cccc(C#N)c1 104662599 537954921 /nfs/dbraw/zinc/95/49/21/537954921.db2.gz VRQTVZNPCDOWSI-SNVBAGLBSA-N 0 3 176.219 1.204 50 30 ADEAHN C=C(C)[C@](C)(O)C#CCN(CC)CC 2485647 673925313 /nfs/dbraw/zinc/92/53/13/673925313.db2.gz DLMKNOVJWMVIGR-GFCCVEGCSA-N 0 3 195.306 1.659 50 30 ADEAHN C=C(C)[C@@](C)(O)C#CCN(CC)CC 2485645 673925662 /nfs/dbraw/zinc/92/56/62/673925662.db2.gz DLMKNOVJWMVIGR-LBPRGKRZSA-N 0 3 195.306 1.659 50 30 ADEAHN c1ccc(CN2CC[C@H]3O[C@H]3C2)cc1 203450340 582503764 /nfs/dbraw/zinc/50/37/64/582503764.db2.gz JFKIYXNTBUQZJM-NEPJUHHUSA-N 0 3 189.258 1.660 50 30 ADEAHN ON=C1CCCC[C@H]1N1CCCC1 255981824 582546073 /nfs/dbraw/zinc/54/60/73/582546073.db2.gz JSTVMSJJYIKISG-SNVBAGLBSA-N 0 3 182.267 1.855 50 30 ADEAHN ON=C1CCCC[C@@H]1N1CCCC1 255981823 582546113 /nfs/dbraw/zinc/54/61/13/582546113.db2.gz JSTVMSJJYIKISG-JTQLQIEISA-N 0 3 182.267 1.855 50 30 ADEAHN N#Cc1cccc([C@H](N)CF)c1 238685274 582574379 /nfs/dbraw/zinc/57/43/79/582574379.db2.gz XLLZDBOXYLFJOB-SECBINFHSA-N 0 3 164.183 1.528 50 30 ADEAHN C=C(C)CNCc1ccnn1C 70904771 490018024 /nfs/dbraw/zinc/01/80/24/490018024.db2.gz CUYURPZJYWGAAG-UHFFFAOYSA-N 0 3 165.240 1.086 50 30 ADEAHN CC#CCN(CC)CC(C)(C)O 83825835 491025339 /nfs/dbraw/zinc/02/53/39/491025339.db2.gz FIVLBNUKPSRATL-UHFFFAOYSA-N 0 3 169.268 1.103 50 30 ADEAHN CNCc1cc(C#N)cs1 86500159 491029142 /nfs/dbraw/zinc/02/91/42/491029142.db2.gz QKKWDSKROVKXIO-UHFFFAOYSA-N 0 3 152.222 1.339 50 30 ADEAHN C#CCCCOc1ccc(CN)cn1 263624940 491045908 /nfs/dbraw/zinc/04/59/08/491045908.db2.gz VJULQBNGWWGYSG-UHFFFAOYSA-N 0 3 190.246 1.333 50 30 ADEAHN Cc1cc(/N=C/N(C)C)no1 4300291 342990441 /nfs/dbraw/zinc/99/04/41/342990441.db2.gz VTHSLCDEONMVBI-VMPITWQZSA-N 0 3 153.185 1.204 50 30 ADEAHN CN(C)Cc1cccc(C#N)c1 4825381 342996201 /nfs/dbraw/zinc/99/62/01/342996201.db2.gz CWBMFVGIEVNOTQ-UHFFFAOYSA-N 0 3 160.220 1.620 50 30 ADEAHN CCC(CC)NCCC#N 20199613 343068868 /nfs/dbraw/zinc/06/88/68/343068868.db2.gz MWQQQTMDMMVPQA-UHFFFAOYSA-N 0 3 140.230 1.678 50 30 in-vitro ADEAHN C(#CC1CC1)CN1CCCCC1 22015103 343077603 /nfs/dbraw/zinc/07/76/03/343077603.db2.gz XRAVQMHYRDLKCR-UHFFFAOYSA-N 0 3 163.264 1.886 50 30 ADEAHN CC1(C)CCCC(C#N)C1=O 95619029 343684379 /nfs/dbraw/zinc/68/43/79/343684379.db2.gz LYOMCTAJOYDNIW-ZETCQYMHSA-N 0 3 151.209 1.905 50 30 in-vitro ADEAHN CC1(C)CCCC(C#N)C1=O 95619028 343684392 /nfs/dbraw/zinc/68/43/92/343684392.db2.gz LYOMCTAJOYDNIW-SSDOTTSWSA-N 0 3 151.209 1.905 50 30 in-vitro ADEAHN C#CC(C)(C)NCCC(=O)/C(C)=C/C 19594814 166013065 /nfs/dbraw/zinc/01/30/65/166013065.db2.gz BRYKIEZOFNCPOG-UXBLZVDNSA-N 0 3 193.290 1.913 50 30 ADEAHN C#CCCCC#CCN(C)C 1829890 166015957 /nfs/dbraw/zinc/01/59/57/166015957.db2.gz HNEUORUGNRARMU-UHFFFAOYSA-N 0 3 149.237 1.355 50 30 ADEAHN C#CCN(C)Cc1ccccc1 53084618 166017665 /nfs/dbraw/zinc/01/76/65/166017665.db2.gz DPWPWRLQFGFJFI-UHFFFAOYSA-N 0 3 159.232 1.752 50 30 world ADEAHN C#CCN1CCC(C)CC1 41635689 166020072 /nfs/dbraw/zinc/02/00/72/166020072.db2.gz DKCIBPHGBBYNBA-UHFFFAOYSA-N 0 3 137.226 1.352 50 30 in-vitro ADEAHN C#CCN[C@@H](C)[C@H](O)c1ccccc1 19874304 166023507 /nfs/dbraw/zinc/02/35/07/166023507.db2.gz KMOIUKZBKVNBOP-JQWIXIFHSA-N 0 3 189.258 1.331 50 30 ADEAHN C#CCN[C@@H](C)[C@@H](O)c1ccccc1 19874300 166024169 /nfs/dbraw/zinc/02/41/69/166024169.db2.gz KMOIUKZBKVNBOP-CMPLNLGQSA-N 0 3 189.258 1.331 50 30 ADEAHN C#CCNCc1ccc(OC)cc1 54958183 166024194 /nfs/dbraw/zinc/02/41/94/166024194.db2.gz JZGHMJGUTONMCK-UHFFFAOYSA-N 0 3 175.231 1.418 50 30 in-vitro ADEAHN C#CCNCc1ccc(C)cc1 54958181 166024582 /nfs/dbraw/zinc/02/45/82/166024582.db2.gz HXBIXZMNCWBMHH-UHFFFAOYSA-N 0 3 159.232 1.718 50 30 in-vitro ADEAHN C#CCNCc1ccccc1 19312725 166025122 /nfs/dbraw/zinc/02/51/22/166025122.db2.gz LDYBFSGEBHSTOQ-UHFFFAOYSA-N 0 3 145.205 1.409 50 30 in-vitro ADEAHN C#CCNCc1ccc(F)cc1 19875343 166025140 /nfs/dbraw/zinc/02/51/40/166025140.db2.gz ZFPBOTMQBZSPNT-UHFFFAOYSA-N 0 3 163.195 1.549 50 30 in-vitro ADEAHN C#CCN[C@@H](C)c1ccccc1 19459484 166025183 /nfs/dbraw/zinc/02/51/83/166025183.db2.gz UKYMPSBRJNWAAY-JTQLQIEISA-N 0 3 159.232 1.970 50 30 in-vitro ADEAHN C#CCN[C@H](C)c1ccccc1 19459482 166025999 /nfs/dbraw/zinc/02/59/99/166025999.db2.gz UKYMPSBRJNWAAY-SNVBAGLBSA-N 0 3 159.232 1.970 50 30 in-vitro ADEAHN C#CCN[C@H]1CCc2ccccc21 19875505 166026285 /nfs/dbraw/zinc/02/62/85/166026285.db2.gz RUOKEQAAGRXIBM-LBPRGKRZSA-N 0 3 171.243 1.897 50 30 in-vivo ADEAHN C#CCN[C@@H]1CCc2ccccc21 19875504 166026681 /nfs/dbraw/zinc/02/66/81/166026681.db2.gz RUOKEQAAGRXIBM-GFCCVEGCSA-N 0 3 171.243 1.897 50 30 biogenic,fda ADEAHN C#CCN[C@H](C)[C@H](O)c1ccccc1 19874302 166026762 /nfs/dbraw/zinc/02/67/62/166026762.db2.gz KMOIUKZBKVNBOP-PWSUYJOCSA-N 0 3 189.258 1.331 50 30 ADEAHN C#CCN[C@H](C)[C@@H](O)c1ccccc1 19874298 166027789 /nfs/dbraw/zinc/02/77/89/166027789.db2.gz KMOIUKZBKVNBOP-ZYHUDNBSSA-N 0 3 189.258 1.331 50 30 ADEAHN C#CCOc1ccccc1CN 20083476 166029663 /nfs/dbraw/zinc/02/96/63/166029663.db2.gz ZZJKDLUFTVPJGN-UHFFFAOYSA-N 0 3 161.204 1.157 50 30 in-vitro ADEAHN C#CCOc1ccccc1CNC 20083790 166029970 /nfs/dbraw/zinc/02/99/70/166029970.db2.gz PJPJERGJAVJLHY-UHFFFAOYSA-N 0 3 175.231 1.418 50 30 in-vitro ADEAHN C#C[C@H](N)c1ccccc1 32501210 166038925 /nfs/dbraw/zinc/03/89/25/166038925.db2.gz WTZFFHKYDKHUSG-VIFPVBQESA-N 0 3 131.178 1.320 50 30 in-vitro ADEAHN C#C[C@H](N)Cc1ccccc1 39250338 166039933 /nfs/dbraw/zinc/03/99/33/166039933.db2.gz NWWUPXXMVARFJI-JTQLQIEISA-N 0 3 145.205 1.190 50 30 ADEAHN C#Cc1cncc([C@@H]2CCCN2C)c1 3826943 166043672 /nfs/dbraw/zinc/04/36/72/166043672.db2.gz NUPUDYKEEJNZRG-LBPRGKRZSA-N 0 3 186.258 1.830 50 30 in-man ADEAHN C(#CCN1CCCC1)CN1CCCC1 1599821 166044104 /nfs/dbraw/zinc/04/41/04/166044104.db2.gz JSUAJTLKVREZHV-UHFFFAOYSA-N 0 3 192.306 1.181 50 30 in-vitro ADEAHN C(/C=C/c1ccccc1)=N/n1cnnc1 12408860 166044300 /nfs/dbraw/zinc/04/43/00/166044300.db2.gz HIQAKCUTUJDMGW-UQAUATQKSA-N 0 3 198.229 1.825 50 30 ADEAHN C(=C/c1ccccc1)\C=N\n1cnnc1 2695824 166044544 /nfs/dbraw/zinc/04/45/44/166044544.db2.gz HIQAKCUTUJDMGW-CUJDEGIUSA-N 0 3 198.229 1.825 50 30 ADEAHN C(#Cc1ccccc1)CNC1CC1 16451156 166045083 /nfs/dbraw/zinc/04/50/83/166045083.db2.gz DBYVRWAREVKLLQ-UHFFFAOYSA-N 0 3 171.243 1.790 50 30 ADEAHN CC(N=NC(=N)N)C1CCCCC1 95351165 166052770 /nfs/dbraw/zinc/05/27/70/166052770.db2.gz AXOXSZKPGFUZHL-KPKJPENVSA-N 0 3 182.271 1.426 50 30 ADEAHN CC(=NNC(=N)N)c1ccc(F)cc1 4758765 166053576 /nfs/dbraw/zinc/05/35/76/166053576.db2.gz GGDSOBGHZGCGGX-AWNIVKPZSA-N 0 3 194.213 1.033 50 30 ADEAHN C/C(CN1CCCCC1)=N\O 5105002 166056785 /nfs/dbraw/zinc/05/67/85/166056785.db2.gz UUQTWPVYYBAXPW-CMDGGOBGSA-N 0 3 156.229 1.322 50 30 ADEAHN CC(=N)Nc1ccc([N+](=O)[O-])cc1 13138804 166057937 /nfs/dbraw/zinc/05/79/37/166057937.db2.gz FTMKJEGLDYVQPA-UHFFFAOYSA-N 0 3 179.179 1.603 50 30 ADEAHN C=C(C)C(=O)OCCN(CC)CC 1653054 166113682 /nfs/dbraw/zinc/11/36/82/166113682.db2.gz SJIXRGNQPBQWMK-UHFFFAOYSA-N 0 3 185.267 1.448 50 30 in-vitro ADEAHN C=C(C)CC1(O)CCN(C)CC1 4342662 166117837 /nfs/dbraw/zinc/11/78/37/166117837.db2.gz NFQWKGWEOHFCAN-UHFFFAOYSA-N 0 3 169.268 1.409 50 30 ADEAHN C=C(C)CN1CCC(O)CC1 41366894 166119120 /nfs/dbraw/zinc/11/91/20/166119120.db2.gz VBUNSNULDRZBEB-UHFFFAOYSA-N 0 3 155.241 1.019 50 30 ADEAHN C=C(C)CN(CC(N)=O)CC(C)C 69443987 166119332 /nfs/dbraw/zinc/11/93/32/166119332.db2.gz QXODQGIMEIGUEO-UHFFFAOYSA-N 0 3 184.283 1.006 50 30 ADEAHN C=C(C)CN1CCC(CC(N)=O)CC1 65575449 166120169 /nfs/dbraw/zinc/12/01/69/166120169.db2.gz ZQXLCKJXVRRXOJ-UHFFFAOYSA-N 0 3 196.294 1.150 50 30 ADEAHN C=C(C)CN1CCC(C(=O)NC)CC1 69443991 166120207 /nfs/dbraw/zinc/12/02/07/166120207.db2.gz BZRLEOCQGAGHAH-UHFFFAOYSA-N 0 3 196.294 1.021 50 30 ADEAHN C=C(C)C1OC(=O)C=C1OC 71773999 166128892 /nfs/dbraw/zinc/12/88/92/166128892.db2.gz MFTHCVVPOOJCCD-QMMMGPOBSA-N 0 3 154.165 1.018 50 30 ADEAHN C=C(C)C1OC(=O)C=C1OC 71773998 166131499 /nfs/dbraw/zinc/13/14/99/166131499.db2.gz MFTHCVVPOOJCCD-MRVPVSSYSA-N 0 3 154.165 1.018 50 30 ADEAHN C=C(Cl)CNCCCOC 95917818 166135606 /nfs/dbraw/zinc/13/56/06/166135606.db2.gz XSLCEBRUWNOXLG-UHFFFAOYSA-N 0 3 163.648 1.365 50 30 ADEAHN C=C1CCN(C)CC1 5966226 166146173 /nfs/dbraw/zinc/14/61/73/166146173.db2.gz XOLRMKKIFJFIOV-UHFFFAOYSA-N 0 3 111.188 1.268 50 30 in-vitro ADEAHN C=CCC1(O)CCN(C)CC1 4343212 166164922 /nfs/dbraw/zinc/16/49/22/166164922.db2.gz WDDSVBJDUGHBMW-UHFFFAOYSA-N 0 3 155.241 1.019 50 30 ADEAHN C=CCN(CC=C)C(=O)[C@H](N)C(C)C 19484106 166172435 /nfs/dbraw/zinc/17/24/35/166172435.db2.gz FSHNYEFUSFUQPW-SNVBAGLBSA-N 0 3 196.294 1.170 50 30 ADEAHN C=CCN(CC=C)CCS 5193470 166172685 /nfs/dbraw/zinc/17/26/85/166172685.db2.gz 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/nfs/dbraw/zinc/17/93/90/166179390.db2.gz VTPHNNZBUNFVAD-YLARODJSSA-N 0 3 182.267 1.733 50 30 ADEAHN C=CCN1C[C@@H](C)/C(=N/O)C[C@@H]1C 13688003 166179458 /nfs/dbraw/zinc/17/94/58/166179458.db2.gz VTPHNNZBUNFVAD-KKKOKTMOSA-N 0 3 182.267 1.733 50 30 ADEAHN C=CCN1C[C@H](C)/C(=N\O)C[C@H]1C 4765251 166179566 /nfs/dbraw/zinc/17/95/66/166179566.db2.gz VTPHNNZBUNFVAD-KECLLJLKSA-N 0 3 182.267 1.733 50 30 ADEAHN C=CCN1C[C@@H](C)/C(=N/O)C[C@H]1C 13687999 166180258 /nfs/dbraw/zinc/18/02/58/166180258.db2.gz VTPHNNZBUNFVAD-CMDNNSEDSA-N 0 3 182.267 1.733 50 30 ADEAHN C=CCN1C[C@H](C)/C(=N\O)C[C@@H]1C 4765253 166180559 /nfs/dbraw/zinc/18/05/59/166180559.db2.gz VTPHNNZBUNFVAD-UXOBFIJVSA-N 0 3 182.267 1.733 50 30 ADEAHN C=CCN1C[C@@H](C)/C(=N\O)C[C@@H]1C 4480447 166181216 /nfs/dbraw/zinc/18/12/16/166181216.db2.gz VTPHNNZBUNFVAD-DUXYUNCLSA-N 0 3 182.267 1.733 50 30 ADEAHN C=CCNC(=O)CN(C)[C@H](C)C1CC1 65564439 166183167 /nfs/dbraw/zinc/18/31/67/166183167.db2.gz CGAJITLVJNVZAX-SECBINFHSA-N 0 3 196.294 1.019 50 30 ADEAHN C=CCNC(=O)CN(C)C1CCCC1 58418048 166183791 /nfs/dbraw/zinc/18/37/91/166183791.db2.gz BYHRQDRBEMZWTO-UHFFFAOYSA-N 0 3 196.294 1.163 50 30 ADEAHN C=CCNC/C=C(/C)Cl 12955156 166185086 /nfs/dbraw/zinc/18/50/86/166185086.db2.gz IDSFSVHTUSYKTJ-DAXSKMNVSA-N 0 3 145.633 1.905 50 30 ADEAHN C=CCNCc1cccc(OC)c1 8494668 166186741 /nfs/dbraw/zinc/18/67/41/166186741.db2.gz BSQKVHKXGOEWBP-UHFFFAOYSA-N 0 3 177.247 1.971 50 30 in-vitro ADEAHN C=CCNCc1ccccc1 16138399 166187253 /nfs/dbraw/zinc/18/72/53/166187253.db2.gz RHUCQDQRNUUMKY-UHFFFAOYSA-N 0 3 147.221 1.962 50 30 in-vitro ADEAHN C=CCNCc1ccc(OC)cc1 6603006 166187272 /nfs/dbraw/zinc/18/72/72/166187272.db2.gz RWUUVIFIVMIGJA-UHFFFAOYSA-N 0 3 177.247 1.971 50 30 in-vitro ADEAHN C=CCNCCC(F)(F)F 59016030 166187766 /nfs/dbraw/zinc/18/77/66/166187766.db2.gz CFIAPUWIUVKHND-UHFFFAOYSA-N 0 3 153.147 1.714 50 30 in-vitro ADEAHN C=CCNCc1cccc(C#N)c1 19875776 166188090 /nfs/dbraw/zinc/18/80/90/166188090.db2.gz APXXCLRLVMXMRK-UHFFFAOYSA-N 0 3 172.231 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