smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name NC(=O)N=S(=O)([O-])c1ccc(N)cc1 ZINC000000053961 181184411 /nfs/dbraw/zinc/18/44/11/181184411.db2.gz WVAKABMNNSMCDK-UHFFFAOYSA-N -1 0 215.234 -0.170 50 30 world BBEARM N#Cc1cn(N2CCCCC2)c(=O)[n-]c1=O ZINC000000167820 181161691 /nfs/dbraw/zinc/16/16/91/181161691.db2.gz MINGVSNUGMBYHH-UHFFFAOYSA-N -1 0 220.232 -0.058 50 30 BBEARM COc1cccc(-n2nc(C#N)c(=O)[n-]c2=O)c1 ZINC000000169467 175239820 /nfs/dbraw/zinc/23/98/20/175239820.db2.gz SIYWHTQVJXYSNQ-UHFFFAOYSA-N -1 0 244.210 -0.199 50 30 BBEARM N#Cc1nn(-c2ccc(F)cc2)c(=O)[n-]c1=O ZINC000000169471 388608269 /nfs/dbraw/zinc/60/82/69/388608269.db2.gz ISWRTNVTUXQOIZ-UHFFFAOYSA-N -1 0 232.174 -0.068 50 30 BBEARM CCOC(=O)Cn1cc(C#N)c(=O)[n-]c1=O ZINC000000169749 170236729 /nfs/dbraw/zinc/23/67/29/170236729.db2.gz HNNVFEZYLHUIIP-UHFFFAOYSA-N -1 0 223.188 -0.616 50 30 BBEARM N#Cc1nn(-c2ccccc2)c(=O)[n-]c1=O ZINC000000170586 369368393 /nfs/dbraw/zinc/36/83/93/369368393.db2.gz ROQHNTYEGUCQQA-UHFFFAOYSA-N -1 0 214.184 -0.208 50 30 BBEARM COc1ccc(-n2nc(C#N)c(=O)[n-]c2=O)cc1 ZINC000000170592 175044535 /nfs/dbraw/zinc/04/45/35/175044535.db2.gz JQZMCCKFZPMHSX-UHFFFAOYSA-N -1 0 244.210 -0.199 50 30 BBEARM C=CCn1c(=O)c(C(C)=O)c([O-])[nH]c1=S ZINC000000477893 166350306 /nfs/dbraw/zinc/35/03/06/166350306.db2.gz WVXPLRGGKFJXDJ-LURJTMIESA-N -1 0 226.257 -0.379 50 30 BBEARM C=CCn1c(=O)c(C(C)=O)c([O-])[nH]c1=S ZINC000000477894 166350907 /nfs/dbraw/zinc/35/09/07/166350907.db2.gz WVXPLRGGKFJXDJ-ZCFIWIBFSA-N -1 0 226.257 -0.379 50 30 BBEARM CC(C)(CO)n1cc(C#N)c(=O)[n-]c1=O ZINC000000481100 369395419 /nfs/dbraw/zinc/39/54/19/369395419.db2.gz HIIUMGUZCPAKHQ-UHFFFAOYSA-N -1 0 209.205 -0.864 50 30 BBEARM O=C1NC(=O)C(=N[N-]c2nccs2)C(=O)N1 ZINC000000997218 342695673 /nfs/dbraw/zinc/69/56/73/342695673.db2.gz CBRSVOSQEYUQIL-UHFFFAOYSA-N -1 0 239.216 -0.723 50 30 BBEARM CCOC(=O)/C(=N/[O-])c1nn2cnnc2s1 ZINC000001017783 170180021 /nfs/dbraw/zinc/18/00/21/170180021.db2.gz PYDSBGHGUFSITG-NYYWCZLTSA-N -1 0 241.232 -0.073 50 30 BBEARM CC(=O)O/N=C/c1no[n+]([O-])c1/C=N/[O-] ZINC000001052691 187244824 /nfs/dbraw/zinc/24/48/24/187244824.db2.gz SFQUMYIFYVHHKY-VPVKMOQPSA-N -1 0 214.137 -0.987 50 30 BBEARM C/C(=N\[O-])c1nnn(-c2nonc2N)c1C ZINC000001238589 383891662 /nfs/dbraw/zinc/89/16/62/383891662.db2.gz WZPMTRTVYOYPNM-XCVCLJGOSA-N -1 0 223.196 -0.261 50 30 BBEARM C=CCn1c(=O)[nH]c([O-])c(C(C)=O)c1=O ZINC000001270227 353122974 /nfs/dbraw/zinc/12/29/74/353122974.db2.gz FWTJSMKUGQXZDS-UHFFFAOYSA-N -1 0 210.189 -0.369 50 30 BBEARM O=C([O-])CN1C(=O)CS/C1=N\n1cnnc1 ZINC000001398911 383897190 /nfs/dbraw/zinc/89/71/90/383897190.db2.gz ZBHPLZHLBZHZAS-YFHOEESVSA-N -1 0 241.232 -0.943 50 30 BBEARM O=C1[N-]C(=O)C(=Nc2nccs2)C(=O)N1 ZINC000001958911 359591210 /nfs/dbraw/zinc/59/12/10/359591210.db2.gz BZYODKMXMAAGNO-UHFFFAOYSA-N -1 0 224.201 -0.418 50 30 BBEARM CCOC(=O)CO/N=C(/C(=O)[O-])c1cc[nH]n1 ZINC000002025912 170227996 /nfs/dbraw/zinc/22/79/96/170227996.db2.gz HWVWHAMUHWPKPD-XYOKQWHBSA-N -1 0 241.203 -0.222 50 30 BBEARM O=C(NCCO)/C(=N\[O-])c1ccccc1 ZINC000002250018 384129281 /nfs/dbraw/zinc/12/92/81/384129281.db2.gz LEJLBOQAEULYKA-XFXZXTDPSA-N -1 0 208.217 -0.027 50 30 BBEARM COCCCn1cc(C#N)c(=O)[n-]c1=O ZINC000002555709 174266578 /nfs/dbraw/zinc/26/65/78/174266578.db2.gz QXTVFHWPTHLGGJ-UHFFFAOYSA-N -1 0 209.205 -0.555 50 30 BBEARM C=CCN1C(=O)[C@@H](CC(=O)[O-])NC1=S ZINC000002584888 166350698 /nfs/dbraw/zinc/35/06/98/166350698.db2.gz PSDKYSUVIHFRFC-RXMQYKEDSA-N -1 0 214.246 -0.268 50 30 BBEARM N#Cc1ccccc1S(=O)(=O)NCC(=O)[O-] ZINC000002615929 181150200 /nfs/dbraw/zinc/15/02/00/181150200.db2.gz FFCZGKASBBKMFO-UHFFFAOYSA-N -1 0 240.240 -0.079 50 30 BBEARM N#Cc1ccc(S(=O)(=O)NCC(=O)[O-])cc1 ZINC000002643710 188101244 /nfs/dbraw/zinc/10/12/44/188101244.db2.gz FDHUUEBQWGBPMV-UHFFFAOYSA-N -1 0 240.240 -0.079 50 30 BBEARM N=Nc1nnc2c3ccccc3c(NN)c-2[n-]1 ZINC000002745834 181185665 /nfs/dbraw/zinc/18/56/65/181185665.db2.gz QEOPZCGBLJEKHY-VGOFMYFVSA-N -1 0 227.231 -0.151 50 30 BBEARM O=C1[N-]C(=O)C(=NNc2ccccc2)C(=O)N1 ZINC000002819814 342727217 /nfs/dbraw/zinc/72/72/17/342727217.db2.gz RRKIMTQCCLGPHD-UHFFFAOYSA-N -1 0 232.199 -0.180 50 30 BBEARM N#Cc1cn(-c2cccnc2)c(=O)[n-]c1=O ZINC000003116865 181161375 /nfs/dbraw/zinc/16/13/75/181161375.db2.gz SGGRKQCEMAIOQM-UHFFFAOYSA-N -1 0 214.184 -0.208 50 30 BBEARM CC1(C)C(C#N)=C([O-])NC(=S)[C@H]1C(N)=O ZINC000003625156 386647778 /nfs/dbraw/zinc/64/77/78/386647778.db2.gz UFTFQIFBGSKUDT-CRCLSJGQSA-N -1 0 225.273 -0.289 50 30 BBEARM CC1(C)C(C#N)=C([O-])NC(=S)[C@H]1C(N)=O ZINC000003625159 168004803 /nfs/dbraw/zinc/00/48/03/168004803.db2.gz UFTFQIFBGSKUDT-RFZPGFLSSA-N -1 0 225.273 -0.289 50 30 BBEARM N#Cc1cccc(S(=O)(=O)NCC(=O)[O-])c1 ZINC000003887631 181143558 /nfs/dbraw/zinc/14/35/58/181143558.db2.gz IBTHZKXOXSLPET-UHFFFAOYSA-N -1 0 240.240 -0.079 50 30 BBEARM CC(=NNc1nnc(C)c(=O)[n-]1)C(=O)[O-] ZINC000003945047 188332794 /nfs/dbraw/zinc/33/27/94/188332794.db2.gz NZSYRPJMGWWXKA-WMZJFQQLSA-N -1 0 211.181 -0.654 50 30 BBEARM CCOC(=O)CON=C(C(=O)[O-])c1cc[nH]n1 ZINC000004086036 170227588 /nfs/dbraw/zinc/22/75/88/170227588.db2.gz HWVWHAMUHWPKPD-WQLSENKSSA-N -1 0 241.203 -0.222 50 30 BBEARM C=CCN1C(=O)C(=O)N(CC(=O)[O-])C1=O ZINC000004205356 166351405 /nfs/dbraw/zinc/35/14/05/166351405.db2.gz XABBHYHQTYQXIQ-UHFFFAOYSA-N -1 0 212.161 -0.952 50 30 BBEARM C=CCN1C(=O)[C@H](CC(=O)[O-])NC1=S ZINC000004298423 166350255 /nfs/dbraw/zinc/35/02/55/166350255.db2.gz PSDKYSUVIHFRFC-YFKPBYRVSA-N -1 0 214.246 -0.268 50 30 BBEARM CNC(=O)C(C#N)=N[N-]c1[nH]cnc1[N+](=O)[O-] ZINC000004468895 173211414 /nfs/dbraw/zinc/21/14/14/173211414.db2.gz AQPJVCXCOGCUDX-UUILKARUSA-N -1 0 237.179 -0.645 50 30 BBEARM O=C1Nc2ccccc2C1=N[N-]c1nn[nH]n1 ZINC000004498980 384381853 /nfs/dbraw/zinc/38/18/53/384381853.db2.gz XEXLCDODRYLRCH-UHFFFAOYSA-N -1 0 229.203 -0.032 50 30 BBEARM CC(=NNc1nc(C)cc(=O)[nH]1)C(=O)[O-] ZINC000004877351 188156600 /nfs/dbraw/zinc/15/66/00/188156600.db2.gz WRWMCDGJBXKZQH-WZUFQYTHSA-N -1 0 210.193 -0.627 50 30 in-vitro BBEARM Oc1ccc(CN=Nc2nnn[n-]2)c(O)c1O ZINC000004947550 183267337 /nfs/dbraw/zinc/26/73/37/183267337.db2.gz ZFRVAKGMZZQHFK-YCRREMRBSA-N -1 0 236.191 -0.238 50 30 BBEARM O=c1[n-][nH]c(=O)n1N=Cc1ccc([N+](=O)[O-])cc1 ZINC000004990335 343273630 /nfs/dbraw/zinc/27/36/30/343273630.db2.gz SACXHUJMDZHPBE-BJMVGYQFSA-N -1 0 249.186 -0.345 50 30 BBEARM C[NH+](C)CCNC(=O)/C(=N\[O-])c1ccccn1 ZINC000005018106 384093007 /nfs/dbraw/zinc/09/30/07/384093007.db2.gz DUZRXEWYMHBFIF-UVTDQMKNSA-N -1 0 236.275 -0.062 50 30 BBEARM COC(=O)[C@H]1C([O-])=C(C(N)=O)C(=O)C[C@H]1C ZINC000005322172 387489928 /nfs/dbraw/zinc/48/99/28/387489928.db2.gz LPIIDZGXDSGVRA-INEUFUBQSA-N -1 0 227.216 -0.318 50 30 BBEARM COC(=O)[C@@H]1C([O-])=C(C(N)=O)C(=O)C[C@H]1C ZINC000005322183 360485861 /nfs/dbraw/zinc/48/58/61/360485861.db2.gz LPIIDZGXDSGVRA-XINAWCOVSA-N -1 0 227.216 -0.318 50 30 BBEARM COC(=O)[C@H]1C([O-])=C(C(N)=O)C(=O)C[C@@H]1C ZINC000005322206 360485625 /nfs/dbraw/zinc/48/56/25/360485625.db2.gz LPIIDZGXDSGVRA-UJURSFKZSA-N -1 0 227.216 -0.318 50 30 BBEARM COC(=O)[C@@H]1C([O-])=C(C(N)=O)C(=O)C[C@@H]1C ZINC000005322212 360485874 /nfs/dbraw/zinc/48/58/74/360485874.db2.gz LPIIDZGXDSGVRA-NJGYIYPDSA-N -1 0 227.216 -0.318 50 30 BBEARM CC(=O)Nc1n[n-]c(S(C)(=O)=O)n1 ZINC000005458450 188277540 /nfs/dbraw/zinc/27/75/40/188277540.db2.gz GHETWLORERYLSK-UHFFFAOYSA-N -1 0 204.211 -0.184 50 30 BBEARM CC(=O)ON=c1[n-]cnc2no[n+]([O-])c21 ZINC000005562727 187300125 /nfs/dbraw/zinc/30/01/25/187300125.db2.gz SAYQESSSXKGSLB-UHFFFAOYSA-N -1 0 211.137 -0.859 50 30 BBEARM Cc1c(C#N)c(=O)[n-]c(=O)n1C[C@@H]1CCCO1 ZINC000005724013 347083531 /nfs/dbraw/zinc/08/35/31/347083531.db2.gz SMRYUSMTGAHRSW-QMMMGPOBSA-N -1 0 235.243 -0.104 50 30 BBEARM Cc1c(C#N)c(=O)[n-]c(=O)n1C[C@H]1CCCO1 ZINC000005724017 347082815 /nfs/dbraw/zinc/08/28/15/347082815.db2.gz SMRYUSMTGAHRSW-MRVPVSSYSA-N -1 0 235.243 -0.104 50 30 BBEARM O=C1[N-]C(=S)NC(=O)C1=NNc1ccccc1 ZINC000005819189 384132006 /nfs/dbraw/zinc/13/20/06/384132006.db2.gz UKSLIDYPLMTZMJ-UHFFFAOYSA-N -1 0 248.267 -0.015 50 30 BBEARM Nc1nonc1/C(=N\[O-])NC(=O)C(F)(F)F ZINC000006320732 387364232 /nfs/dbraw/zinc/36/42/32/387364232.db2.gz WGGWHJAYJXAJMS-UHFFFAOYSA-N -1 0 239.113 -0.534 50 30 BBEARM CC(=O)C(=N[N-]c1nc[nH]c1C(N)=O)C(C)=O ZINC000006493446 342778497 /nfs/dbraw/zinc/77/84/97/342778497.db2.gz QQGNCSJVAYAOJZ-UHFFFAOYSA-N -1 0 237.219 -0.546 50 30 BBEARM O=c1[n-][nH]c(=O)n1N=Cc1ccccc1O ZINC000006513754 384156084 /nfs/dbraw/zinc/15/60/84/384156084.db2.gz GZEHKQWTQKDJFR-BJMVGYQFSA-N -1 0 220.188 -0.548 50 30 BBEARM CN(C)c1ccc(C=Nn2c(=O)[n-][nH]c2=O)cc1 ZINC000006533584 187930643 /nfs/dbraw/zinc/93/06/43/187930643.db2.gz GSABEPSWNUHYKE-KPKJPENVSA-N -1 0 247.258 -0.187 50 30 BBEARM Cc1n(O)c2c([n+]1[O-])/C(=N/[O-])C=C/C2=N\O ZINC000006557117 385719530 /nfs/dbraw/zinc/71/95/30/385719530.db2.gz AZFUMKGEAGEYSZ-NXZHAISVSA-N -1 0 224.176 -0.406 50 30 BBEARM O=C1[N-]C(=O)C(=NNc2ccc(O)cc2)C(=O)N1 ZINC000006863164 342785049 /nfs/dbraw/zinc/78/50/49/342785049.db2.gz RUQAZIFVMVELJS-UHFFFAOYSA-N -1 0 248.198 -0.474 50 30 BBEARM Nc1nnnn1/N=C/c1ccccc1C(=O)[O-] ZINC000006884433 181815476 /nfs/dbraw/zinc/81/54/76/181815476.db2.gz XMXBKSJXRHDYOY-VZUCSPMQSA-N -1 0 232.203 -0.164 50 30 BBEARM CCOC(=O)C(C#N)=N[N-]c1nn[nH]n1 ZINC000009434459 170181391 /nfs/dbraw/zinc/18/13/91/170181391.db2.gz RMXGHRRSAYCDQS-XBXARRHUSA-N -1 0 209.169 -0.946 50 30 BBEARM Nc1nonc1/C(=N/[O-])NCc1cccnc1 ZINC000012374816 384317833 /nfs/dbraw/zinc/31/78/33/384317833.db2.gz LJAVKNLPIJIEJV-UHFFFAOYSA-N -1 0 234.219 -0.028 50 30 BBEARM Cn1cc(C(=O)[O-])c(C(=O)NCCS)n1 ZINC000012397351 343094085 /nfs/dbraw/zinc/09/40/85/343094085.db2.gz XMZFSTJZYXJKKY-UHFFFAOYSA-N -1 0 229.261 -0.222 50 30 BBEARM N#Cc1c(N2CCOCC2)nc(N)[n-]c1=O ZINC000012505667 132321373 /nfs/dbraw/zinc/32/13/73/132321373.db2.gz LZANAKURZDJLJF-UHFFFAOYSA-N -1 0 221.220 -0.527 50 30 BBEARM [O-]/N=C1\CC2(Cc3nonc31)OCCO2 ZINC000013130088 384349512 /nfs/dbraw/zinc/34/95/12/384349512.db2.gz NJJZHNHMKRHNOL-WEVVVXLNSA-N -1 0 211.177 -0.063 50 30 BBEARM Cc1nonc1C1=NNC(=N\O)/C1=N\[O-] ZINC000013810301 342872160 /nfs/dbraw/zinc/87/21/60/342872160.db2.gz XIUHTKHCIDAZCM-UHFFFAOYSA-N -1 0 210.153 -0.697 50 30 BBEARM O=C1[N-]C(=O)C(=NNc2cccnc2)C(=O)N1 ZINC000015957069 342903759 /nfs/dbraw/zinc/90/37/59/342903759.db2.gz ROYLCVMZJYFWGK-UHFFFAOYSA-N -1 0 233.187 -0.785 50 30 BBEARM O=C(/C=N/O)NCCCN1CCOCC1 ZINC000018161654 384941037 /nfs/dbraw/zinc/94/10/37/384941037.db2.gz PWYSNBTWGLQLER-DHZHZOJOSA-N -1 0 215.253 -0.715 50 30 BBEARM O=C1CCCC(=O)C1=CNCCS(=O)(=O)[O-] ZINC000020123475 347406636 /nfs/dbraw/zinc/40/66/36/347406636.db2.gz HXNVENLLTFBHJE-UHFFFAOYSA-N -1 0 247.272 -0.330 50 30 BBEARM CO/N=C(/C(=O)[O-])c1nsc(N)n1 ZINC000021992431 173491485 /nfs/dbraw/zinc/49/14/85/173491485.db2.gz OSIJZKVBQPTIMT-KRXBUXKQSA-N -1 0 202.195 -0.445 50 30 BBEARM O=C([O-])/C(=N\O)c1cn2cccnc2n1 ZINC000023550107 645829786 /nfs/dbraw/zinc/82/97/86/645829786.db2.gz ORZOKIGUYMRLFY-WDZFZDKYSA-N -1 0 206.161 -0.008 50 30 BBEARM CCOC(=O)C(=CNCC(=O)[O-])C(C)=O ZINC000024979583 170179940 /nfs/dbraw/zinc/17/99/40/170179940.db2.gz ZUOFRJANHBYZFX-DAXSKMNVSA-N -1 0 215.205 -0.303 50 30 BBEARM CC(=O)ON[C@@H](Cc1c[nH]cn1)C(=O)[O-] ZINC000025628715 188356466 /nfs/dbraw/zinc/35/64/66/188356466.db2.gz UZPURUBLTOVTLR-ZETCQYMHSA-N -1 0 213.193 -0.527 50 30 BBEARM CC(=O)ON[C@H](Cc1c[nH]cn1)C(=O)[O-] ZINC000025628723 398125782 /nfs/dbraw/zinc/12/57/82/398125782.db2.gz UZPURUBLTOVTLR-SSDOTTSWSA-N -1 0 213.193 -0.527 50 30 BBEARM [O-]/N=C/c1c[n+]([O-])c2ccccc2[n+]1[O-] ZINC000025757245 183318735 /nfs/dbraw/zinc/31/87/35/183318735.db2.gz UBQYCBVOJMEZDX-BJMVGYQFSA-N -1 0 205.173 -0.085 50 30 BBEARM CC(=NNc1nc2n[nH]cc2c(=O)[nH]1)C(=O)[O-] ZINC000036636121 187249807 /nfs/dbraw/zinc/24/98/07/187249807.db2.gz QPIOJEJNSFKONP-BASWHVEKSA-N -1 0 236.191 -0.481 50 30 BBEARM Nc1nnnn1/N=C/c1cc([N+](=O)[O-])ccc1[O-] ZINC000038166326 384077785 /nfs/dbraw/zinc/07/77/85/384077785.db2.gz PPETWAZKRNBPRP-ONNFQVAWSA-N -1 0 249.190 -0.249 50 30 BBEARM CCO/N=C(\C(=O)[O-])c1nsc(N)n1 ZINC000038586996 188117089 /nfs/dbraw/zinc/11/70/89/188117089.db2.gz UFTDZEXQFNFPFR-OQFOIZHKSA-N -1 0 216.222 -0.055 50 30 BBEARM CN1CCN(c2[nH]c(=O)[n-]c(=O)c2C#N)CC1 ZINC000046088728 411153166 /nfs/dbraw/zinc/15/31/66/411153166.db2.gz UCDNRXXWMBWURF-UHFFFAOYSA-N -1 0 235.247 -0.901 50 30 BBEARM N#Cc1c(=O)[n-]c(=O)[nH]c1N1CCOCC1 ZINC000046089205 634523233 /nfs/dbraw/zinc/52/32/33/634523233.db2.gz BOHUXQDKGSOZCC-UHFFFAOYSA-N -1 0 222.204 -0.404 50 30 BBEARM COCCNc1[nH]c(=O)[n-]c(=O)c1C#N ZINC000046089207 634522925 /nfs/dbraw/zinc/52/29/25/634522925.db2.gz PYFXXHYATFGALR-UHFFFAOYSA-N -1 0 210.193 -0.595 50 30 BBEARM COCCCNc1[nH]c(=O)[n-]c(=O)c1C#N ZINC000046089209 491079924 /nfs/dbraw/zinc/07/99/24/491079924.db2.gz BEIDOBHKLOJWJN-UHFFFAOYSA-N -1 0 224.220 -0.204 50 30 BBEARM N#Cc1c(=O)[n-]c(=O)[nH]c1N1CCCC1 ZINC000046089211 491079922 /nfs/dbraw/zinc/07/99/22/491079922.db2.gz LZOQUJZAHINOJI-UHFFFAOYSA-N -1 0 206.205 -0.053 50 30 BBEARM N#Cc1c(=O)[n-]c(=O)[nH]c1NC[C@H]1CCCO1 ZINC000046089277 490165010 /nfs/dbraw/zinc/16/50/10/490165010.db2.gz WHAPFGZVMLYXSJ-ZCFIWIBFSA-N -1 0 236.231 -0.062 50 30 BBEARM N#Cc1c(=O)[n-]c(=O)[nH]c1NC[C@@H]1CCCO1 ZINC000046089279 490164954 /nfs/dbraw/zinc/16/49/54/490164954.db2.gz WHAPFGZVMLYXSJ-LURJTMIESA-N -1 0 236.231 -0.062 50 30 BBEARM Cc1c(C#N)n(CCCO)c(=O)[n-]c1=O ZINC000075278180 356937656 /nfs/dbraw/zinc/93/76/56/356937656.db2.gz LUGUJYSMMBTODZ-UHFFFAOYSA-N -1 0 209.205 -0.901 50 30 BBEARM N#Cc1ccc(NCc2n[nH]c(=O)[n-]2)nc1 ZINC000089794195 181124439 /nfs/dbraw/zinc/12/44/39/181124439.db2.gz UZOQDHPFTGEMAK-UHFFFAOYSA-N -1 0 216.204 -0.023 50 30 BBEARM CCOC(=O)C(C#N)=NN=c1[n-]nc[nH]1 ZINC000095629848 170181494 /nfs/dbraw/zinc/18/14/94/170181494.db2.gz BMTBZVZAQCMGRX-WZUFQYTHSA-N -1 0 208.181 -0.341 50 30 BBEARM O=C([O-])C(=CNC1=[NH+]CCS1)C(=O)[O-] ZINC000097756671 384554089 /nfs/dbraw/zinc/55/40/89/384554089.db2.gz CYBJMBDYGDZDLY-UHFFFAOYSA-N -1 0 216.218 -0.268 50 30 BBEARM Cc1cc(=O)n2[n-]cc(C(N)=NO)c2n1 ZINC000100004588 178201929 /nfs/dbraw/zinc/20/19/29/178201929.db2.gz ZRWITXMFKJEXNN-UHFFFAOYSA-N -1 0 207.193 -0.162 50 30 BBEARM N#Cc1c(N)[n-]n2c1nnc(C1CC1)c2=O ZINC000100160055 181077673 /nfs/dbraw/zinc/07/76/73/181077673.db2.gz YULDPUDVVVYPEU-UHFFFAOYSA-N -1 0 216.204 -0.251 50 30 BBEARM Cc1n(O)c2c([n+]1[O-])/C(=N/[O-])C=C/C2=N/O ZINC000100342066 384636539 /nfs/dbraw/zinc/63/65/39/384636539.db2.gz AZFUMKGEAGEYSZ-VTBWALSUSA-N -1 0 224.176 -0.406 50 30 BBEARM O=c1[nH][n-]c(-c2ccccc2O)c1[N+](=O)[O-] ZINC000100386931 384637814 /nfs/dbraw/zinc/63/78/14/384637814.db2.gz MVWNPHCNGAUCOY-MRVPVSSYSA-N -1 0 221.172 -0.129 50 30 BBEARM O=c1[nH][n-]c(-c2ccccc2O)c1[N+](=O)[O-] ZINC000100386934 384637706 /nfs/dbraw/zinc/63/77/06/384637706.db2.gz MVWNPHCNGAUCOY-QMMMGPOBSA-N -1 0 221.172 -0.129 50 30 BBEARM Nc1nonc1/C(=N/[O-])N1CCOCC1 ZINC000100400412 384639405 /nfs/dbraw/zinc/63/94/05/384639405.db2.gz MCHLTVLEDZYRMX-CLFYSBASSA-N -1 0 213.197 -0.880 50 30 BBEARM NS(=O)(=O)c1ccc(NC(=O)/C=N/[O-])cc1 ZINC000100428265 384640303 /nfs/dbraw/zinc/64/03/03/384640303.db2.gz LCRHHKLOWBYJRD-BJMVGYQFSA-N -1 0 243.244 -0.268 50 30 BBEARM O=C([O-])CCCNC=C1C(=O)CNC1=O ZINC000100432650 182438545 /nfs/dbraw/zinc/43/85/45/182438545.db2.gz RMGDSSFMIGNTJT-XQRVVYSFSA-N -1 0 212.205 -0.976 50 30 BBEARM Cc1nc2c(C#N)c[n-]n2c(=O)c1CCO ZINC000100485141 384823156 /nfs/dbraw/zinc/82/31/56/384823156.db2.gz IYMPTPWYYALESH-UHFFFAOYSA-N -1 0 218.216 -0.263 50 30 BBEARM CCOC(=O)Cc1cc(=O)n2[n-]cc(C#N)c2n1 ZINC000100629305 170235184 /nfs/dbraw/zinc/23/51/84/170235184.db2.gz IMJQEURISPKUQJ-UHFFFAOYSA-N -1 0 246.226 0.000 50 30 BBEARM Cn1c2nc(N=[N+]=[N-])nc-2c([O-])n(C)c1=O ZINC000101392465 386644275 /nfs/dbraw/zinc/64/42/75/386644275.db2.gz JOZXKYQGJPHRPF-UHFFFAOYSA-N -1 0 221.180 -0.098 50 30 BBEARM C#CCNC(=O)c1c(C(C)C)[n-]n(C)c1=O ZINC000101910949 386797343 /nfs/dbraw/zinc/79/73/43/386797343.db2.gz QGNJZURYNXVEPA-QMMMGPOBSA-N -1 0 221.260 -0.164 50 30 BBEARM C#CCNC(=O)c1c(C(C)C)[n-]n(C)c1=O ZINC000101910951 387007104 /nfs/dbraw/zinc/00/71/04/387007104.db2.gz QGNJZURYNXVEPA-MRVPVSSYSA-N -1 0 221.260 -0.164 50 30 BBEARM Cc1[n-]n(C)c(=O)c1N=Nc1nc[nH]c1C(N)=O ZINC000102571558 168134676 /nfs/dbraw/zinc/13/46/76/168134676.db2.gz HTZHQXFMDAHJRX-WLRTZDKTSA-N -1 0 249.234 -0.876 50 30 BBEARM O=C([O-])CCNC(=O)C1N=CC=CC1=O ZINC000104261469 410930613 /nfs/dbraw/zinc/93/06/13/410930613.db2.gz IERFNAMKHKCUSG-HJWRWDBZSA-N -1 0 210.189 -0.013 50 30 BBEARM COCCS(=O)(=O)[N-]c1n[nH]c(C)c1C#N ZINC000180708178 174372597 /nfs/dbraw/zinc/37/25/97/174372597.db2.gz BXTFYKVPMOLBDP-UHFFFAOYSA-N -1 0 244.276 -0.022 50 30 BBEARM CCCNC(NC)=C(C(=O)[O-])[N+](=O)[O-] ZINC000222156167 411447369 /nfs/dbraw/zinc/44/73/69/411447369.db2.gz MKTDZESBKWXEHL-AATRIKPKSA-N -1 0 203.198 -0.264 50 30 BBEARM O=C([O-])CN1C(=O)CSC1=Nn1cnnc1 ZINC000252428343 370028033 /nfs/dbraw/zinc/02/80/33/370028033.db2.gz ZBHPLZHLBZHZAS-UHFFFAOYSA-N -1 0 241.232 -0.943 50 30 BBEARM CNC(=O)C(C#N)=N[N-]c1[nH]cnc1[N+](=O)[O-] ZINC000252590186 363914376 /nfs/dbraw/zinc/91/43/76/363914376.db2.gz AQPJVCXCOGCUDX-UHFFFAOYSA-N -1 0 237.179 -0.645 50 30 BBEARM Cc1[n-]n(C)c(=O)c1N=Nc1nc[nH]c1C(N)=O ZINC000252609529 364012685 /nfs/dbraw/zinc/01/26/85/364012685.db2.gz HTZHQXFMDAHJRX-UHFFFAOYSA-N -1 0 249.234 -0.876 50 30 BBEARM CCOC(=O)C(=N[O-])c1nn2cnnc2s1 ZINC000252624917 364289142 /nfs/dbraw/zinc/28/91/42/364289142.db2.gz PYDSBGHGUFSITG-UHFFFAOYSA-N -1 0 241.232 -0.073 50 30 BBEARM CN(C)c1nc2ncc(C=N[O-])nc2c(=O)[nH]1 ZINC000253531362 388610310 /nfs/dbraw/zinc/61/03/10/388610310.db2.gz BJKPPERWOSJGRR-UHFFFAOYSA-N -1 0 234.219 -0.001 50 30 BBEARM CCON=C(C(=O)[O-])c1nsc(N)n1 ZINC000256004022 538703181 /nfs/dbraw/zinc/70/31/81/538703181.db2.gz UFTDZEXQFNFPFR-UHFFFAOYSA-N -1 0 216.222 -0.055 50 30 BBEARM N#CC1(C(=O)[O-])CCS(=O)(=O)CC1 ZINC000307122448 538045249 /nfs/dbraw/zinc/04/52/49/538045249.db2.gz LSWZPNXPMVFIRH-UHFFFAOYSA-N -1 0 203.219 -0.210 50 30 BBEARM Cn1ccnc(NC/C([O-])=N/CC2CC2)c1=O ZINC000329420418 412134014 /nfs/dbraw/zinc/13/40/14/412134014.db2.gz FESRHBUUPWQYRA-UHFFFAOYSA-N -1 0 236.275 0.559 50 30 BBEARM C=CCN1C(=O)C(=N[O-])c2cccc(Cl)c21 ZINC000334159452 136265099 /nfs/dbraw/zinc/26/50/99/136265099.db2.gz YQGKXMINKPZGER-UHFFFAOYSA-O -1 0 237.666 -0.356 50 30 BBEARM C=CCN1C[C@H](C(=O)NCC(=O)[O-])CCC1=O ZINC000534592103 323154553 /nfs/dbraw/zinc/15/45/53/323154553.db2.gz ILIUVNRKMFGXTK-MRVPVSSYSA-N -1 0 240.259 -0.388 50 30 BBEARM C=CCN1C[C@@H](C(=O)NCC(=O)[O-])CCC1=O ZINC000534592104 323154622 /nfs/dbraw/zinc/15/46/22/323154622.db2.gz ILIUVNRKMFGXTK-QMMMGPOBSA-N -1 0 240.259 -0.388 50 30 BBEARM