smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1ccc2c(c1)C(=O)/C(=N\O)C(=O)N2 ZINC000006382684 178942981 /nfs/dbraw/zinc/94/29/81/178942981.db2.gz OSVDZADHTINBOK-XYOKQWHBSA-N 0 1 204.185 0.960 40 30 BCEBMN O=C1c2ccccc2NC1=Nn1cnnc1 ZINC000006229499 353591328 /nfs/dbraw/zinc/59/13/28/353591328.db2.gz YDOQZIKHRHCCSJ-UHFFFAOYSA-N 0 1 213.200 0.748 40 30 BCEBMN O=CC(C=O)=NNc1ccccc1[N+](=O)[O-] ZINC000016450472 384456640 /nfs/dbraw/zinc/45/66/40/384456640.db2.gz FMCYSCMCGKCQKV-UHFFFAOYSA-N 0 1 221.172 0.761 40 30 BCEBMN CN(/N=C\c1ccccn1)C1=NCCN1 ZINC000017253849 172292552 /nfs/dbraw/zinc/29/25/52/172292552.db2.gz XLZDQPPQHAVPIQ-ZSOIEALJSA-N 0 1 203.249 0.307 40 30 BCEBMN COc1cc(C=NNC2=NCCN2)ccc1O ZINC000003592916 342734928 /nfs/dbraw/zinc/73/49/28/342734928.db2.gz SZFBDODDCDWPPU-VGOFMYFVSA-N 0 1 234.259 0.284 40 30 BCEBMN N#Cc1c[nH]c(=O)n(Cc2ccccc2)c1=O ZINC000409438636 344462794 /nfs/dbraw/zinc/46/27/94/344462794.db2.gz DIPVSXBBCHWNQT-UHFFFAOYSA-N 0 1 227.223 0.457 40 30 BCEBMN N#C[C@H]1C(=O)NC(=O)C[C@H]1c1ccccc1 ZINC000001591885 181067140 /nfs/dbraw/zinc/06/71/40/181067140.db2.gz IYURKDRUWCARNP-VHSXEESVSA-N 0 1 214.224 0.956 40 30 BCEBMN O=C(Nc1nn[nH]n1)c1ncccc1Cl ZINC000028262127 384944263 /nfs/dbraw/zinc/94/42/63/384944263.db2.gz BJOZYQHAQSLKLL-UHFFFAOYSA-N 0 1 224.611 0.884 40 30 BCEBMN C=CCOC[C@H]1NCCc2ncn(C)c21 ZINC000096260284 386598560 /nfs/dbraw/zinc/59/85/60/386598560.db2.gz HSISCAWMPWIHEX-SNVBAGLBSA-N 0 1 207.277 0.810 40 30 BCEBMN C=CCc1c(C)nc(N2CCN(C)CC2)[nH]c1=O ZINC000013611843 132243624 /nfs/dbraw/zinc/24/36/24/132243624.db2.gz HUOGCAWMJNXGMW-UHFFFAOYSA-N 0 1 248.330 0.559 40 30 BCEBMN COc1cc([N+](=O)[O-])cc(/C=N/N)c1O ZINC000016194944 175017659 /nfs/dbraw/zinc/01/76/59/175017659.db2.gz OUFPYKDBKWFVJB-ONNFQVAWSA-N 0 1 211.177 0.602 40 30 BCEBMN CCN(CC)C(=O)[C@H]1CCC[N@@H+](C[C@H]2CO2)C1 ZINC000242723212 491121736 /nfs/dbraw/zinc/12/17/36/491121736.db2.gz YGUBCZRDZZKDSF-RYUDHWBXSA-N 0 1 240.347 0.966 40 30 BCEBMN CC[N@H+]1CCC[C@H]1Cn1cc(C#N)c(=O)[n-]c1=O ZINC000094342862 343785174 /nfs/dbraw/zinc/78/51/74/343785174.db2.gz SMBJETLFGWKAHL-JTQLQIEISA-N 0 1 248.286 0.305 40 30 BCEBMN N#Cc1ccc(-c2cc[n+]([O-])cc2)[nH]c1=O ZINC000005530628 181094802 /nfs/dbraw/zinc/09/48/02/181094802.db2.gz IKJBLVYLPBYBJM-UHFFFAOYSA-N 0 1 213.196 0.547 40 30 BCEBMN O=c1[nH]c(C(F)(F)F)ccc1[N+](=O)[O-] ZINC000213772527 368415357 /nfs/dbraw/zinc/41/53/57/368415357.db2.gz SKWZMWCFTZXGMK-VKHMYHEASA-N 0 1 208.095 0.731 40 30 BCEBMN C#C[C@H]1C[N@@H+]2CC[C@H]1C[C@@H]2CNC(=O)COC ZINC000008300765 372545027 /nfs/dbraw/zinc/54/50/27/372545027.db2.gz XRKLDXBWZOEAOM-SDDRHHMPSA-N 0 1 236.315 0.093 40 30 biogenic,in-vitro BCEBMN O=CC(=CO)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000102247340 384702187 /nfs/dbraw/zinc/70/21/87/384702187.db2.gz DFQRFRHMAHLVJO-UHFFFAOYSA-N 0 1 238.155 0.984 40 30 BCEBMN COCCNC(=N)Nc1ncccc1[N+](=O)[O-] ZINC000225242100 174083578 /nfs/dbraw/zinc/08/35/78/174083578.db2.gz ZKYFKRYWFIAVJI-UHFFFAOYSA-N 0 1 239.235 0.363 40 30 BCEBMN Nc1ccccc1N[NH2+]c1cc(=O)[n-][nH]1 ZINC000016450209 342911044 /nfs/dbraw/zinc/91/10/44/342911044.db2.gz LMEAKQSJKSSTOA-UHFFFAOYSA-N 0 1 205.221 0.019 40 30 BCEBMN NCc1ncc(C#CCn2cccn2)cn1 ZINC000585145483 343881301 /nfs/dbraw/zinc/88/13/01/343881301.db2.gz XBQAPORFHZTNOL-UHFFFAOYSA-N 0 1 213.244 0.184 40 30 BCEBMN O=[N+]([O-])c1ccc(CC=CN=Nc2nn[nH]n2)o1 ZINC000006472954 346649457 /nfs/dbraw/zinc/64/94/57/346649457.db2.gz XUJMZFFOJVUBGL-RPFQBYKKSA-N 0 1 249.190 0.812 40 30 BCEBMN Cc1cc(O)ccc1C=NNC1=NCCN1 ZINC000299888284 352549833 /nfs/dbraw/zinc/54/98/33/352549833.db2.gz DBFDJRMPJGXVPU-UHFFFAOYSA-N 0 1 218.260 0.583 40 30 BCEBMN O=Cc1ccc(CN=Nc2nn[nH]n2)cc1 ZINC000004087526 384040387 /nfs/dbraw/zinc/04/03/87/384040387.db2.gz UYHBMZCASXEYQL-BJMVGYQFSA-N 0 1 216.204 0.458 40 30 BCEBMN C=CCn1c(C#N)cc(N)c1N1CCN(C)CC1 ZINC000225869115 384902556 /nfs/dbraw/zinc/90/25/56/384902556.db2.gz HNKPPYZRYSMCRT-UHFFFAOYSA-N 0 1 245.330 0.880 40 30 BCEBMN Cc1n[nH]c(=S)n(N=Cc2ccncc2)c1=O ZINC000006685095 385133994 /nfs/dbraw/zinc/13/39/94/385133994.db2.gz BPIALWGAZHKQJG-WUXMJOGZSA-N 0 1 247.283 0.887 40 30 BCEBMN CC(C)(C)/C(=N\O)[C@H](CO)S(C)(=O)=O ZINC000096524664 385274643 /nfs/dbraw/zinc/27/46/43/385274643.db2.gz BCTWKIRYJTYNNJ-XFIBDXMASA-N 0 1 223.294 0.268 40 30 BCEBMN CCS(=O)(=O)[C@@H](CO)/C(=N\O)C(C)(C)C ZINC000096524703 385274908 /nfs/dbraw/zinc/27/49/08/385274908.db2.gz UPAYLKYSSNPEBL-IVJKGPJYSA-N 0 1 237.321 0.658 40 30 BCEBMN CCS(=O)(=O)[C@H](CO)/C(=N/O)C1CC1 ZINC000096524708 385275558 /nfs/dbraw/zinc/27/55/58/385275558.db2.gz LGCODGDQHGMGGB-BDGYDECCSA-N 0 1 221.278 0.022 40 30 BCEBMN N#CCOc1ccccc1/C=C1/NC(=O)NC1=O ZINC000409059676 385465908 /nfs/dbraw/zinc/46/59/08/385465908.db2.gz WQMORQSACAPIBH-VQHVLOKHSA-N 0 1 243.222 0.769 40 30 BCEBMN C=CCOC[C@@H]1NCCc2ncn(C)c21 ZINC000096260283 386598739 /nfs/dbraw/zinc/59/87/39/386598739.db2.gz HSISCAWMPWIHEX-JTQLQIEISA-N 0 1 207.277 0.810 40 30 BCEBMN O=C([C@@H]1CCCCN1C[C@H]1CO1)N1CCCC1 ZINC000252486233 388653407 /nfs/dbraw/zinc/65/34/07/388653407.db2.gz GYYUVPZHYSIIAV-RYUDHWBXSA-N 0 1 238.331 0.862 40 30 BCEBMN CCOC(C)=Nc1[nH]c(C)nc1C(N)=O ZINC000001558578 170179024 /nfs/dbraw/zinc/17/90/24/170179024.db2.gz NYMHFJHPZPMFLF-AWNIVKPZSA-N 0 1 210.237 0.903 40 30 BCEBMN CCOC(C)=Nn1c(C)nc2[nH]ncc2c1=O ZINC000005501951 170179082 /nfs/dbraw/zinc/17/90/82/170179082.db2.gz BLRCKYMIRNCHES-VGOFMYFVSA-N 0 1 235.247 0.646 40 30 BCEBMN Cc1nc(N2CCN(C)CC2)ccc1/C=N/O ZINC000072224637 259322050 /nfs/dbraw/zinc/32/20/50/259322050.db2.gz AJDIUTOZWHPCFY-UKTHLTGXSA-N 0 1 234.303 0.950 40 30 BCEBMN NCc1ncc(C#CCn2ccnc2)cn1 ZINC000585144966 343880577 /nfs/dbraw/zinc/88/05/77/343880577.db2.gz BGYBBIDNKFZIBR-UHFFFAOYSA-N 0 1 213.244 0.184 40 30 BCEBMN N#CCOc1ccccc1CN=Nc1nn[nH]n1 ZINC000004714566 181043715 /nfs/dbraw/zinc/04/37/15/181043715.db2.gz FKFWIRLPAAKMFZ-KPKJPENVSA-N 0 1 243.230 0.548 40 30 BCEBMN N#C[C@H]1C(=O)NC(=O)C[C@@H]1c1ccccc1 ZINC000001591884 181067866 /nfs/dbraw/zinc/06/78/66/181067866.db2.gz IYURKDRUWCARNP-NXEZZACHSA-N 0 1 214.224 0.956 40 30 BCEBMN N=C(Nc1ncccc1[N+](=O)[O-])NC1CC1 ZINC000225240689 181180251 /nfs/dbraw/zinc/18/02/51/181180251.db2.gz LHJLMMRQFQAOFA-UHFFFAOYSA-N 0 1 221.220 0.879 40 30 BCEBMN COC[C@@H]1CCCN(C/C(N)=N/O)C1 ZINC000234726235 357820860 /nfs/dbraw/zinc/82/08/60/357820860.db2.gz BYKOQDNTKLIEAL-MRVPVSSYSA-N 0 1 201.270 0.091 40 30 BCEBMN CN(C)C(=O)[C@H]1CCCCN1C[C@H]1CO1 ZINC000109690149 369519044 /nfs/dbraw/zinc/51/90/44/369519044.db2.gz XNLZACRAAZUECN-VHSXEESVSA-N 0 1 212.293 0.328 40 30 BCEBMN CN(C)C(=O)[C@@H]1CCCCN1C[C@H]1CO1 ZINC000109690145 369519111 /nfs/dbraw/zinc/51/91/11/369519111.db2.gz XNLZACRAAZUECN-UWVGGRQHSA-N 0 1 212.293 0.328 40 30 BCEBMN CC1=C(C)[C@@H](N(C)C)CS(=O)(=O)O1 ZINC000031769250 168087050 /nfs/dbraw/zinc/08/70/50/168087050.db2.gz CQHWEDWERYTTDF-QMMMGPOBSA-N 0 1 205.279 0.571 40 30 BCEBMN CCCN1CCN(c2ncc(C#N)cn2)CC1 ZINC000096511737 385252741 /nfs/dbraw/zinc/25/27/41/385252741.db2.gz IDGFPFZWZJJTKY-UHFFFAOYSA-N 0 1 231.303 0.880 40 30 BCEBMN CCOC(C)=Nn1c(C)nc2[nH]ncc2c1=O ZINC000001589357 170179174 /nfs/dbraw/zinc/17/91/74/170179174.db2.gz BLRCKYMIRNCHES-AUWJEWJLSA-N 0 1 235.247 0.646 40 30 BCEBMN Cc1ccc(CN=Nc2nn[nH]n2)cc1[N+](=O)[O-] ZINC000005417490 178358752 /nfs/dbraw/zinc/35/87/52/178358752.db2.gz AZOOTVXYYWFTCR-BJMVGYQFSA-N 0 1 247.218 0.862 40 30 BCEBMN C=CC(C)(C)NC(=O)C=C(O)CC(=O)OC ZINC000001708571 355912962 /nfs/dbraw/zinc/91/29/62/355912962.db2.gz CZRDQLHICZHPNB-UHFFFAOYSA-N 0 1 227.260 0.590 40 30 BCEBMN COCCn1c(O)cc(C)c(C#N)c1=O ZINC000011765555 388708925 /nfs/dbraw/zinc/70/89/25/388708925.db2.gz WJWHGLNUYRGFQF-UHFFFAOYSA-N 0 1 208.217 0.380 40 30 BCEBMN Cn1c(C#N)cc(N)c1N1CCN(C)CC1 ZINC000225868916 173095102 /nfs/dbraw/zinc/09/51/02/173095102.db2.gz ASVPWGABOCWAHB-UHFFFAOYSA-N 0 1 219.292 0.231 40 30 BCEBMN N=C(N)NN=Cc1ccc(-n2ccnn2)cc1 ZINC000255188733 526817319 /nfs/dbraw/zinc/81/73/19/526817319.db2.gz LEOWNLHMQVGAQW-VGOFMYFVSA-N 0 1 229.247 0.084 40 30 BCEBMN CN(C)C(=O)ON1c2ccccc2C[C@H](N)C1=O ZINC000091297437 384115406 /nfs/dbraw/zinc/11/54/06/384115406.db2.gz GTGFQRUCAOHJGM-VIFPVBQESA-N 0 1 249.270 0.516 40 30 BCEBMN COc1cc(C=NNC2=NCCN2)ccc1O ZINC000104313168 384821205 /nfs/dbraw/zinc/82/12/05/384821205.db2.gz SZFBDODDCDWPPU-AUWJEWJLSA-N 0 1 234.259 0.284 40 30 BCEBMN CCN1CCN(c2ncc(C#N)cn2)CC1 ZINC000096511736 385251729 /nfs/dbraw/zinc/25/17/29/385251729.db2.gz BXWHMJRRZFIRBS-UHFFFAOYSA-N 0 1 217.276 0.490 40 30 BCEBMN N#CCC(=O)N1CCN(C2CCCC2)CC1 ZINC000052062886 385320016 /nfs/dbraw/zinc/32/00/16/385320016.db2.gz YXKNKLVDUDJRGS-UHFFFAOYSA-N 0 1 221.304 0.987 40 30 BCEBMN CCS(=O)(=O)C/C(=N/O)c1ccc(N)cc1 ZINC000096524456 385275534 /nfs/dbraw/zinc/27/55/34/385275534.db2.gz DYRUYKDNIVBNAZ-BENRWUELSA-N 0 1 242.300 0.882 40 30 BCEBMN C=CCN1CCC2(CN(S(=O)(=O)CC)C2)C1 ZINC000096202493 166353665 /nfs/dbraw/zinc/35/36/65/166353665.db2.gz JPIMWYNIVXSHMF-UHFFFAOYSA-N 0 1 244.360 0.530 40 30 BCEBMN Cc1ccc(C(=O)Nc2nn[nH]n2)nc1 ZINC000028259980 178352051 /nfs/dbraw/zinc/35/20/51/178352051.db2.gz GDGUAKQIYLPKSU-UHFFFAOYSA-N 0 1 204.193 0.539 40 30 BCEBMN Cc1cc(N2CCN(C)CC2)ncc1/C=N/O ZINC000072223592 259321618 /nfs/dbraw/zinc/32/16/18/259321618.db2.gz VMNAZKCBQGFZBD-NTEUORMPSA-N 0 1 234.303 0.950 40 30 BCEBMN Cc1nc(NCc2cccnc2)c(C#N)c(=O)[nH]1 ZINC000008144603 180020845 /nfs/dbraw/zinc/02/08/45/180020845.db2.gz NZXHFDXOCVIYLO-UHFFFAOYSA-N 0 1 241.254 0.957 40 30 in-man BCEBMN O=c1[nH]c(C(F)(F)F)ccc1[N+](=O)[O-] ZINC000213772472 368415881 /nfs/dbraw/zinc/41/58/81/368415881.db2.gz SKWZMWCFTZXGMK-GSVOUGTGSA-N 0 1 208.095 0.731 40 30 BCEBMN COC(=O)c1ccc(CN=Nc2nn[nH]n2)cc1 ZINC000006228872 384147632 /nfs/dbraw/zinc/14/76/32/384147632.db2.gz RQZNUDAEENDGHJ-IZZDOVSWSA-N 0 1 246.230 0.432 40 30 BCEBMN CC(C)N1CCN(c2ncc(C#N)cn2)CC1 ZINC000096511738 385252060 /nfs/dbraw/zinc/25/20/60/385252060.db2.gz MPPPERKASQGWMT-UHFFFAOYSA-N 0 1 231.303 0.879 40 30 BCEBMN N#CCC(=O)N1CCC(N2CCOCC2)CC1 ZINC000409425251 343818747 /nfs/dbraw/zinc/81/87/47/343818747.db2.gz FOSFPQFBYZWPFT-UHFFFAOYSA-N 0 1 237.303 0.223 40 30 BCEBMN Cc1nc(C(N)=NO)c2c(F)cccn12 ZINC000409442160 343857202 /nfs/dbraw/zinc/85/72/02/343857202.db2.gz TVMRWSYLCQYUDG-UHFFFAOYSA-N 0 1 208.196 0.876 40 30 BCEBMN CCN1CCN(c2c(N)cc(C#N)n2C)CC1 ZINC000225869478 350377004 /nfs/dbraw/zinc/37/70/04/350377004.db2.gz PMYGQYGMVDSDRG-UHFFFAOYSA-N 0 1 233.319 0.621 40 30 BCEBMN C#CCOc1ccc(/C=C2\NC(=O)NC2=O)cc1 ZINC000004591993 353529701 /nfs/dbraw/zinc/52/97/01/353529701.db2.gz QRXPKHHRHINWSQ-FLIBITNWSA-N 0 1 242.234 0.879 40 30 BCEBMN CN(C)C(=O)ON1c2ccccc2C[C@@H](N)C1=O ZINC000091297438 384114300 /nfs/dbraw/zinc/11/43/00/384114300.db2.gz GTGFQRUCAOHJGM-SECBINFHSA-N 0 1 249.270 0.516 40 30 BCEBMN CN(C)C(=O)C(C#N)c1cc(Cl)ncn1 ZINC000165682061 172385124 /nfs/dbraw/zinc/38/51/24/172385124.db2.gz NQSZPTXBUJLCRP-ZCFIWIBFSA-N 0 1 224.651 0.825 40 30 BCEBMN C#C[C@H]1C[N@@H+]2CC[C@H]1C[C@@H]2CNC(=O)C1CC1 ZINC000008300762 566483736 /nfs/dbraw/zinc/48/37/36/566483736.db2.gz JIJSKOLOZZSELQ-WCFLWFBJSA-N 0 1 232.327 0.856 40 30 biogenic,in-vitro BCEBMN C=CCc1cccc(C=NNC(=N)NO)c1O ZINC000005813470 342770277 /nfs/dbraw/zinc/77/02/77/342770277.db2.gz VVKDCAGLNBNUSB-QPEQYQDCSA-N 0 1 234.259 0.958 40 30 BCEBMN O=C(Nc1nn[nH]n1)c1cc([N+](=O)[O-])ccn1 ZINC000028259985 343128171 /nfs/dbraw/zinc/12/81/71/343128171.db2.gz QFEQWXIDZAGXHS-UHFFFAOYSA-N 0 1 235.163 0.139 40 30 BCEBMN NC(=NO)C(=NO)c1nc2ccccc2[nH]1 ZINC000105450576 181211407 /nfs/dbraw/zinc/21/14/07/181211407.db2.gz VTMVVEXHGRUJIM-QPEQYQDCSA-N 0 1 219.204 0.488 40 30 BCEBMN N#Cc1c(N)cc(N)nc1N1CCCC1 ZINC000044018782 384441816 /nfs/dbraw/zinc/44/18/16/384441816.db2.gz ADHIOVIUDGLTII-UHFFFAOYSA-N 0 1 203.249 0.718 40 30 BCEBMN CN1CCN(c2ccc(/C=N/O)cn2)CC1 ZINC000072225521 385113076 /nfs/dbraw/zinc/11/30/76/385113076.db2.gz 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