smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc([C@@H]2OC2(C(N)=O)C(N)=O)cc1 ZINC000000027679 175186466 /nfs/dbraw/zinc/18/64/66/175186466.db2.gz NKSCIUBVCYWTNP-QMMMGPOBSA-N 0 0 236.227 -0.524 50 30 BBEARN COc1ccc([C@H]2OC2(C(N)=O)C(N)=O)cc1 ZINC000000027680 175199126 /nfs/dbraw/zinc/19/91/26/175199126.db2.gz NKSCIUBVCYWTNP-MRVPVSSYSA-N 0 0 236.227 -0.524 50 30 BBEARN C=CCn1c(N(C)C)nc2c1c(=O)[nH]c(=O)n2C ZINC000000079496 355890992 /nfs/dbraw/zinc/89/09/92/355890992.db2.gz ZMNHTANGIBEQQG-UHFFFAOYSA-N 0 0 249.274 -0.325 50 30 BBEARN C=CCn1c(NC)nc2c1c(=O)[nH]c(=O)n2C ZINC000000079502 188407139 /nfs/dbraw/zinc/40/71/39/188407139.db2.gz FVGKLOAHTZYIAY-UHFFFAOYSA-N 0 0 235.247 -0.349 50 30 BBEARN CC1=C[C@@]2(O)OCCN(CCO)C2=CC1=O ZINC000000079737 168126125 /nfs/dbraw/zinc/12/61/25/168126125.db2.gz YXMHFHWBMRABDD-LLVKDONJSA-N 0 0 225.244 -0.588 50 30 BBEARN CC1=C[C@]2(O)OCCN(CCO)C2=CC1=O ZINC000000079739 168132269 /nfs/dbraw/zinc/13/22/69/168132269.db2.gz YXMHFHWBMRABDD-NSHDSACASA-N 0 0 225.244 -0.588 50 30 BBEARN COC(=O)c1cc(/C=N/NC(N)=S)cn1C ZINC000000112788 383827271 /nfs/dbraw/zinc/82/72/71/383827271.db2.gz YVUHBVANPBIOPP-NYYWCZLTSA-N 0 0 240.288 -0.021 50 30 BBEARN C=CCn1c(=O)n(CC=C)c(=O)n(CC=C)c1=O ZINC000000119291 191942970 /nfs/dbraw/zinc/94/29/70/191942970.db2.gz KOMNUTZXSVSERR-UHFFFAOYSA-N 0 0 249.270 -0.270 50 30 biogenic,in-vitro BBEARN N#Cc1cnc2c(C(N)=O)cnn2c1N ZINC000000124441 188158402 /nfs/dbraw/zinc/15/84/02/188158402.db2.gz USNHLAKYMPSYBR-UHFFFAOYSA-N 0 0 202.177 -0.718 50 30 BBEARN CC1(C)C(=O)N(O)C(C)(C)C(=O)N1O ZINC000000135789 383833848 /nfs/dbraw/zinc/83/38/48/383833848.db2.gz CKULDOGZGMGAMT-UHFFFAOYSA-N 0 0 202.210 -0.007 50 30 BBEARN CCOc1nc(C#N)nc(N2CCOCC2)n1 ZINC000000141449 132312859 /nfs/dbraw/zinc/31/28/59/132312859.db2.gz HRQYWOOZOXTWOR-UHFFFAOYSA-N 0 0 235.247 -0.021 50 30 BBEARN COC(=O)c1cnc([S@@](=O)CC#N)n1C ZINC000000150048 173907751 /nfs/dbraw/zinc/90/77/51/173907751.db2.gz LIKLQDDFSWXHJX-OAHLLOKOSA-N 0 0 227.245 -0.162 50 30 BBEARN CN1CCN(c2ncc(C#N)c(N)n2)CC1 ZINC000000159647 536425672 /nfs/dbraw/zinc/42/56/72/536425672.db2.gz JVINSPXXPZUMTH-UHFFFAOYSA-N 0 0 218.264 -0.318 50 30 BBEARN N#Cc1cnc(N2CCOCC2)nc1N ZINC000000159663 132312776 /nfs/dbraw/zinc/31/27/76/132312776.db2.gz ICZKCFHKBVSIMZ-UHFFFAOYSA-N 0 0 205.221 -0.233 50 30 BBEARN N#Cc1nccnc1S(=O)(=O)CCO ZINC000000168044 181175484 /nfs/dbraw/zinc/17/54/84/181175484.db2.gz KUGAJDWFSHBJDW-UHFFFAOYSA-N 0 0 213.218 -0.886 50 30 BBEARN C=CCN1C(=O)[C@H](CC(N)=O)NC1=S ZINC000000178377 166350847 /nfs/dbraw/zinc/35/08/47/166350847.db2.gz HKDDXEJYNMYALW-YFKPBYRVSA-N 0 0 213.262 -0.867 50 30 BBEARN CCOC(=O)Cn1cnc(=O)c(C#N)c1C ZINC000000178954 170237474 /nfs/dbraw/zinc/23/74/74/170237474.db2.gz QHDYAYBKQJPNDE-UHFFFAOYSA-N 0 0 221.216 -0.014 50 30 BBEARN Nc1nnnn1/N=C/c1ccc(O)c(O)c1 ZINC000000188947 642751187 /nfs/dbraw/zinc/75/11/87/642751187.db2.gz PYWHKPALRYQGHA-ONNFQVAWSA-N 0 0 220.192 -0.451 50 30 BBEARN COC(=O)CNc1cc[nH]c(=O)c1C#N ZINC000000218718 369371333 /nfs/dbraw/zinc/37/13/33/369371333.db2.gz JQACFMAFJLHQPN-UHFFFAOYSA-N 0 0 207.189 -0.169 50 30 BBEARN COC(=O)Cn1cnc(=O)c(C#N)c1C ZINC000000235497 369373109 /nfs/dbraw/zinc/37/31/09/369373109.db2.gz VVZLCPIGDMJYMM-UHFFFAOYSA-N 0 0 207.189 -0.404 50 30 BBEARN Nc1nnnn1/N=C/c1ccc2c(c1)OCO2 ZINC000000240902 383968930 /nfs/dbraw/zinc/96/89/30/383968930.db2.gz LKGQCJDNYJZZQF-NYYWCZLTSA-N 0 0 232.203 -0.134 50 30 BBEARN Nc1nnnn1/N=C/c1ccccc1O ZINC000000242132 383848599 /nfs/dbraw/zinc/84/85/99/383848599.db2.gz HQSBKHBBFQATAJ-BJMVGYQFSA-N 0 0 204.193 -0.157 50 30 BBEARN COc1cc(/C=N/n2nnnc2N)ccc1O ZINC000000242134 344657393 /nfs/dbraw/zinc/65/73/93/344657393.db2.gz ZKCZMQUNGUECKE-VZUCSPMQSA-N 0 0 234.219 -0.148 50 30 BBEARN CCOC(=O)c1cnn2c1nnc(C#N)c2N ZINC000000250357 170304486 /nfs/dbraw/zinc/30/44/86/170304486.db2.gz ODZNYDIAWWYJNK-UHFFFAOYSA-N 0 0 232.203 -0.245 50 30 BBEARN C=C(C)Cn1c(N)nc2c1c(=O)[nH]c(=O)n2C ZINC000000266862 191943317 /nfs/dbraw/zinc/94/33/17/191943317.db2.gz HATYSZAHWWDGDB-UHFFFAOYSA-N 0 0 235.247 -0.418 50 30 BBEARN Nc1nnnn1/N=C/c1cccc(O)c1 ZINC000000269429 383995977 /nfs/dbraw/zinc/99/59/77/383995977.db2.gz IRUURIPRUATDGG-BJMVGYQFSA-N 0 0 204.193 -0.157 50 30 BBEARN CC(=O)C(C(C)=O)=C(N)N1CCOCC1 ZINC000000274675 383999377 /nfs/dbraw/zinc/99/93/77/383999377.db2.gz CMLMRFBGLCCOSX-UHFFFAOYSA-N 0 0 212.249 -0.333 50 30 BBEARN Nc1nnnn1/N=C\c1ccc(O)cc1 ZINC000000281757 384007437 /nfs/dbraw/zinc/00/74/37/384007437.db2.gz KFHIRLBEHFSPGI-YHYXMXQVSA-N 0 0 204.193 -0.157 50 30 BBEARN Nc1nnnn1/N=C/c1ccc(O)cc1 ZINC000000281760 383851889 /nfs/dbraw/zinc/85/18/89/383851889.db2.gz KFHIRLBEHFSPGI-BJMVGYQFSA-N 0 0 204.193 -0.157 50 30 BBEARN C=CCn1c(N)nc2c1c(=O)n(C)c(=O)n2C ZINC000000287509 188225052 /nfs/dbraw/zinc/22/50/52/188225052.db2.gz QIKXOTWWYHNILL-UHFFFAOYSA-N 0 0 235.247 -0.798 50 30 BBEARN C=CCn1c(NC)nc2c1c(=O)n(C)c(=O)n2C ZINC000000287515 355893418 /nfs/dbraw/zinc/89/34/18/355893418.db2.gz MYCRDMWSOWOCDX-UHFFFAOYSA-N 0 0 249.274 -0.339 50 30 BBEARN O=C1C=C[C@]2(O)OCCN(CCO)C2=C1 ZINC000000307981 642766983 /nfs/dbraw/zinc/76/69/83/642766983.db2.gz UHTNOKOFIALYMI-JTQLQIEISA-N 0 0 211.217 -0.978 50 30 BBEARN O=C1C=C[C@@]2(O)OCCN(CCO)C2=C1 ZINC000000307982 644125747 /nfs/dbraw/zinc/12/57/47/644125747.db2.gz UHTNOKOFIALYMI-SNVBAGLBSA-N 0 0 211.217 -0.978 50 30 BBEARN CCn1c(=O)c(C(=O)CC#N)c(N)n(C)c1=O ZINC000000340945 344709958 /nfs/dbraw/zinc/70/99/58/344709958.db2.gz KBHLAQHNNCPOPZ-UHFFFAOYSA-N 0 0 236.231 -0.755 50 30 BBEARN C=CCn1c(=O)c2c(ncn2C)n(C)c1=O ZINC000000349954 187300883 /nfs/dbraw/zinc/30/08/83/187300883.db2.gz BTFHIKZOEZREBX-UHFFFAOYSA-N 0 0 220.232 -0.380 50 30 in-vivo BBEARN CNC(=O)C(C#N)=NNc1cccc(C(N)=O)c1 ZINC000000352403 173211150 /nfs/dbraw/zinc/21/11/50/173211150.db2.gz VBUDXDDVSITDFI-CXUHLZMHSA-N 0 0 245.242 -0.177 50 30 BBEARN C=CCn1cnc2c1c(=O)n(C)c(=O)n2C ZINC000000367972 188334468 /nfs/dbraw/zinc/33/44/68/188334468.db2.gz ZGIBYCLLIMGXEZ-UHFFFAOYSA-N 0 0 220.232 -0.380 50 30 in-vivo BBEARN N=C1C(=NO)N[C@H](c2ccccc2)N1O ZINC000000370691 181340549 /nfs/dbraw/zinc/34/05/49/181340549.db2.gz PLILALKCYHEFKT-VIFPVBQESA-N 0 0 206.205 -0.056 50 30 BBEARN CC1(C)O[C@@H]2O[C@@H]([C@H](O)CC#N)[C@H](O)[C@@H]2O1 ZINC000000391399 323234451 /nfs/dbraw/zinc/23/44/51/323234451.db2.gz GIGAVICPRJKAOT-QVWMKHDWSA-N 0 0 229.232 -0.502 50 30 BBEARN CC1(C)O[C@H]2O[C@@H]([C@H](O)CC#N)[C@H](O)[C@H]2O1 ZINC000000391446 188334270 /nfs/dbraw/zinc/33/42/70/188334270.db2.gz GIGAVICPRJKAOT-QMGXLNLGSA-N 0 0 229.232 -0.502 50 30 BBEARN CC1(C)C(C(N)=O)=C(N)NC(=O)[C@H]1C#N ZINC000000393586 168004576 /nfs/dbraw/zinc/00/45/76/168004576.db2.gz LTPUATWSJJQUHX-RFZPGFLSSA-N 0 0 208.221 -0.639 50 30 BBEARN NOC(=O)[C@H]1C2CCC(CC2)[C@H]1C(N)=O ZINC000000401628 356358771 /nfs/dbraw/zinc/35/87/71/356358771.db2.gz KPWQPUDDKXATES-CRYROECRSA-N 0 0 212.249 -0.059 50 30 BBEARN NOC(=O)[C@@H]1C2CCC(CC2)[C@H]1C(N)=O ZINC000000401629 356358932 /nfs/dbraw/zinc/35/89/32/356358932.db2.gz KPWQPUDDKXATES-DWYQZRHDSA-N 0 0 212.249 -0.059 50 30 BBEARN NOC(=O)[C@H]1C2CCC(CC2)[C@@H]1C(N)=O ZINC000000401630 356358776 /nfs/dbraw/zinc/35/87/76/356358776.db2.gz KPWQPUDDKXATES-GHNGIAPOSA-N 0 0 212.249 -0.059 50 30 BBEARN NOC(=O)[C@@H]1C2CCC(CC2)[C@@H]1C(N)=O ZINC000000401631 356358682 /nfs/dbraw/zinc/35/86/82/356358682.db2.gz KPWQPUDDKXATES-RLXKETGRSA-N 0 0 212.249 -0.059 50 30 BBEARN CC(=O)SCC(=O)ON1C(=O)CCC1=O ZINC000000402703 342686688 /nfs/dbraw/zinc/68/66/88/342686688.db2.gz FLCQLSRLQIPNLM-UHFFFAOYSA-N 0 0 231.229 -0.127 50 30 in-vitro BBEARN CS(=O)(=O)N/N=C/c1ccc(O)cc1O ZINC000000431918 397914724 /nfs/dbraw/zinc/91/47/24/397914724.db2.gz KFDTXTFVLXOWOE-WEVVVXLNSA-N 0 0 230.245 -0.019 50 30 BBEARN NC(=O)C1(C(N)=O)O[C@H]1c1ccc(F)cc1 ZINC000000436664 181213722 /nfs/dbraw/zinc/21/37/22/181213722.db2.gz MRXSQRZCQIWMTN-ZETCQYMHSA-N 0 0 224.191 -0.394 50 30 BBEARN NC(=O)C1(C(N)=O)O[C@@H]1c1ccc(F)cc1 ZINC000000436665 181213663 /nfs/dbraw/zinc/21/36/63/181213663.db2.gz MRXSQRZCQIWMTN-SSDOTTSWSA-N 0 0 224.191 -0.394 50 30 BBEARN CC(=O)C(=NNc1c[nH]c(=O)[nH]c1=O)C(C)=O ZINC000000440446 188273193 /nfs/dbraw/zinc/27/31/93/188273193.db2.gz QEKYCLHBGBBEPO-UHFFFAOYSA-N 0 0 238.203 -0.991 50 30 BBEARN Cn1ccc(C(=O)N(CC#N)CC#N)n1 ZINC000000483561 346719646 /nfs/dbraw/zinc/71/96/46/346719646.db2.gz GLZHDCNAGSADQB-UHFFFAOYSA-N 0 0 203.205 -0.091 50 30 BBEARN NC(=O)C1(C(N)=O)O[C@H]1c1ccccc1 ZINC000000492320 181213571 /nfs/dbraw/zinc/21/35/71/181213571.db2.gz MDHLZUKWMWDKGL-ZETCQYMHSA-N 0 0 206.201 -0.533 50 30 BBEARN NC(=O)C1(C(N)=O)O[C@@H]1c1ccccc1 ZINC000000492321 181213947 /nfs/dbraw/zinc/21/39/47/181213947.db2.gz MDHLZUKWMWDKGL-SSDOTTSWSA-N 0 0 206.201 -0.533 50 30 BBEARN CC(=O)O/N=C1\C=Cc2c(no[n+]2[O-])C1=O ZINC000000493837 187299315 /nfs/dbraw/zinc/29/93/15/187299315.db2.gz NFZSJXTYTCVSEP-WEVVVXLNSA-N 0 0 223.144 -0.563 50 30 BBEARN Cc1c(C#N)c(C#N)c(N)n1NC(N)=O ZINC000000500741 346908583 /nfs/dbraw/zinc/90/85/83/346908583.db2.gz JXDNFSBANRRRSG-UHFFFAOYSA-N 0 0 204.193 -0.256 50 30 BBEARN CN(C)c1nc2n(c(=O)n1)[C@H](C#N)CS2 ZINC000000504023 346916493 /nfs/dbraw/zinc/91/64/93/346916493.db2.gz CTKCFEGFSSLCND-RXMQYKEDSA-N 0 0 223.261 -0.125 50 30 BBEARN C=C(C)Cn1c(=O)[nH]c(=O)n(CC(=C)C)c1=O ZINC000000507991 188225544 /nfs/dbraw/zinc/22/55/44/188225544.db2.gz AIOFRKJUNGZPMK-UHFFFAOYSA-N 0 0 237.259 -0.150 50 30 BBEARN Nc1nnnn1/N=C/c1ccc(O)cc1O ZINC000000527663 385455858 /nfs/dbraw/zinc/45/58/58/385455858.db2.gz XAILUTQIKSWQEJ-ONNFQVAWSA-N 0 0 220.192 -0.451 50 30 BBEARN COc1cccc(/C=N/n2nnnc2N)c1O ZINC000000531931 175241483 /nfs/dbraw/zinc/24/14/83/175241483.db2.gz UMZQLVUWWATCST-VZUCSPMQSA-N 0 0 234.219 -0.148 50 30 BBEARN Cc1cccc(/C=N/n2nnnc2N)n1 ZINC000000532344 188273014 /nfs/dbraw/zinc/27/30/14/188273014.db2.gz IPJLRYOKTCAUJX-BJMVGYQFSA-N 0 0 203.209 -0.159 50 30 BBEARN COC(=O)Cn1ccc(N(C)C)c(C#N)c1=O ZINC000000539920 385476306 /nfs/dbraw/zinc/47/63/06/385476306.db2.gz COSDPQIVGBHNIK-UHFFFAOYSA-N 0 0 235.243 -0.041 50 30 BBEARN C=CCn1cnc2c1c(=O)[nH]c(=O)n2C ZINC000000614666 384332050 /nfs/dbraw/zinc/33/20/50/384332050.db2.gz YBOHKDKYZMHOPG-UHFFFAOYSA-N 0 0 206.205 -0.391 50 30 BBEARN CN(C)c1nc(C#N)nc(N2CCOCC2)n1 ZINC000000807704 132313998 /nfs/dbraw/zinc/31/39/98/132313998.db2.gz LOMFFYFUFHZDLX-UHFFFAOYSA-N 0 0 234.263 -0.354 50 30 aggregator BBEARN COCc1cc(C)n(CC(N)=O)c(=O)c1C#N ZINC000000810890 350122294 /nfs/dbraw/zinc/12/22/94/350122294.db2.gz FKFOCSRQSCJFSX-UHFFFAOYSA-N 0 0 235.243 -0.340 50 30 BBEARN C#CCn1cnc2c1c(=O)n(C)c(=O)n2C ZINC000001004419 191113517 /nfs/dbraw/zinc/11/35/17/191113517.db2.gz DKHAOCKWCMAXNV-UHFFFAOYSA-N 0 0 218.216 -0.933 50 30 BBEARN Cn1ccc(/C=N/N=C2/NC(=O)CS2)n1 ZINC000001043097 342696247 /nfs/dbraw/zinc/69/62/47/342696247.db2.gz IQJNUKOIIFRVPM-RUDMXATFSA-N 0 0 223.261 -0.027 50 30 BBEARN C/C(=N\N)c1nnn(-c2nonc2N)c1C ZINC000001054507 350990667 /nfs/dbraw/zinc/99/06/67/350990667.db2.gz NRAPDWNXPOZINK-XCVCLJGOSA-N 0 0 222.212 -0.776 50 30 BBEARN Cn1c(=O)c(C#N)nn(-c2ccc(F)cc2)c1=O ZINC000001392147 353354268 /nfs/dbraw/zinc/35/42/68/353354268.db2.gz MUFDGDYPVONLQI-UHFFFAOYSA-N 0 0 246.201 -0.058 50 30 BBEARN CC1=C(C(=O)C=CN(C)C)C(=O)N[C@]1(C)O ZINC000001399921 188334991 /nfs/dbraw/zinc/33/49/91/188334991.db2.gz VQDUJRGJAOGZOE-MVIFTORASA-N 0 0 224.260 -0.214 50 30 BBEARN CC1=C(C(=O)C=CN(C)C)C(=O)N[C@@]1(C)O ZINC000001399923 188334806 /nfs/dbraw/zinc/33/48/06/188334806.db2.gz VQDUJRGJAOGZOE-QRGHLMKCSA-N 0 0 224.260 -0.214 50 30 BBEARN CCOC(=O)c1ncn2c1nnc(C#N)c2N ZINC000001409207 170309111 /nfs/dbraw/zinc/30/91/11/170309111.db2.gz LTTRHZOBHXBGCZ-UHFFFAOYSA-N 0 0 232.203 -0.245 50 30 BBEARN Cn1c(N)c(C#N)c2snnc2c1=O ZINC000001416919 353529426 /nfs/dbraw/zinc/52/94/26/353529426.db2.gz CFJNEZQWYIXALU-UHFFFAOYSA-N 0 0 207.218 -0.156 50 30 BBEARN N#CCN(CC#N)C(=O)N1CCOCC1 ZINC000001456487 187301359 /nfs/dbraw/zinc/30/13/59/187301359.db2.gz XYMDCWUXBGJXEP-UHFFFAOYSA-N 0 0 208.221 -0.212 50 30 BBEARN 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