smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name N#C[C@@H]1C[N@H+](Cc2ccccc2)CCS1 ZINC000199784964 136269106 /nfs/dbraw/zinc/26/91/06/136269106.db2.gz MHCGQTIRDYNRHK-GFCCVEGCSA-N 1 2 218.325 2.128 40 30 BEEBLO N#C[C@@H]1C[N@@H+](Cc2ccccc2)CCS1 ZINC000199784964 136269107 /nfs/dbraw/zinc/26/91/07/136269107.db2.gz MHCGQTIRDYNRHK-GFCCVEGCSA-N 1 2 218.325 2.128 40 30 BEEBLO CCCCn1c(C#N)ccc1Cn1cc[nH+]c1 ZINC000078404671 169032278 /nfs/dbraw/zinc/03/22/78/169032278.db2.gz WJZRQQFOTTWARY-UHFFFAOYSA-N 1 2 228.299 2.405 40 30 BEEBLO CCC[N@H+](CCC#N)[C@@H]1/C(=N\O)[C@H]2CC[C@@H]1C2 ZINC000100988737 384360077 /nfs/dbraw/zinc/36/00/77/384360077.db2.gz RAZGBHPWQYQJFF-YONCNKBISA-N 1 2 235.331 2.241 40 30 BEEBLO CCC[N@@H+](CCC#N)[C@@H]1/C(=N\O)[C@H]2CC[C@@H]1C2 ZINC000100988737 384360082 /nfs/dbraw/zinc/36/00/82/384360082.db2.gz RAZGBHPWQYQJFF-YONCNKBISA-N 1 2 235.331 2.241 40 30 BEEBLO C=CCNC(=O)Nc1ccc2c(c1)[nH+]c(C)n2C ZINC000409123060 134819309 /nfs/dbraw/zinc/81/93/09/134819309.db2.gz DLQULKLKAAYIIH-UHFFFAOYSA-N 1 2 244.298 2.189 40 30 BEEBLO C[NH+](C)c1ccc(-n2cccc2C#N)cc1 ZINC000223740868 187320421 /nfs/dbraw/zinc/32/04/21/187320421.db2.gz XZBGIWDGIYCCOX-UHFFFAOYSA-N 1 2 211.268 2.415 40 30 BEEBLO C=CCc1ccc2c(C)cc[n+](C)c2c1O ZINC000001686148 347699571 /nfs/dbraw/zinc/69/95/71/347699571.db2.gz QPBHGMYHLUNOSG-UHFFFAOYSA-O 1 2 214.288 2.407 40 30 BEEBLO N[NH+]=C(Nc1ccccc1)Nc1ccccc1 ZINC000006548565 358431840 /nfs/dbraw/zinc/43/18/40/358431840.db2.gz FMRXTXKNPUUASI-UHFFFAOYSA-N 1 2 226.283 2.250 40 30 BEEBLO CCC[C@H]1[NH+]=C(SC)NC(C)=C1C(C)=O ZINC000408732802 384206971 /nfs/dbraw/zinc/20/69/71/384206971.db2.gz ZHQICSPAHGTGRY-SECBINFHSA-N 1 2 226.345 2.340 40 30 BEEBLO CCC[N@H+](CCC#N)[C@H]1/C(=N\O)[C@H]2CC[C@@H]1C2 ZINC000100988735 384359573 /nfs/dbraw/zinc/35/95/73/384359573.db2.gz RAZGBHPWQYQJFF-RZFAJSLLSA-N 1 2 235.331 2.241 40 30 BEEBLO CCC[N@@H+](CCC#N)[C@H]1/C(=N\O)[C@H]2CC[C@@H]1C2 ZINC000100988735 384359577 /nfs/dbraw/zinc/35/95/77/384359577.db2.gz RAZGBHPWQYQJFF-RZFAJSLLSA-N 1 2 235.331 2.241 40 30 BEEBLO CC(C)n1c(C#N)ccc1Cn1cc[nH+]c1 ZINC000078404667 384443457 /nfs/dbraw/zinc/44/34/57/384443457.db2.gz XEQNBXHRKSWBIE-UHFFFAOYSA-N 1 2 214.272 2.185 40 30 BEEBLO O/N=C1\CCC=CCC[C@H]1n1cc[nH+]c1 ZINC000017779146 384492055 /nfs/dbraw/zinc/49/20/55/384492055.db2.gz HGPRTTSYEUREEL-YHQUIPCZSA-N 1 2 205.261 2.385 40 30 BEEBLO O/N=C(/C[NH+]1CCCCC1)c1ccccc1 ZINC000061952995 385148622 /nfs/dbraw/zinc/14/86/22/385148622.db2.gz ONQHVDKNKWGSIH-YPKPFQOOSA-N 1 2 218.300 2.351 40 30 BEEBLO CC1(C)CC2=C(CC3(CC[NH2+]CC3)O2)C(=O)C1 ZINC000205684278 388585165 /nfs/dbraw/zinc/58/51/65/388585165.db2.gz QLXGTMOLZQZKSN-UHFFFAOYSA-N 1 2 235.327 2.172 40 30 BEEBLO Cc1[nH+]cc(/C=N/O)n1Cc1ccccc1 ZINC000017021640 180123333 /nfs/dbraw/zinc/12/33/33/180123333.db2.gz SXQUUVZSSFULCM-RIYZIHGNSA-N 1 2 215.256 2.048 40 30 BEEBLO C[C@](C#N)(CC[NH+]1CCOCC1)c1ccccc1 ZINC000031484777 363185265 /nfs/dbraw/zinc/18/52/65/363185265.db2.gz QOBDYSKUZHDWOI-OAHLLOKOSA-N 1 2 244.338 2.190 40 30 BEEBLO COC(=O)[C@@H]1CCC(Nc2ccc(C)cc2C)=[NH+]1 ZINC000001624934 342706374 /nfs/dbraw/zinc/70/63/74/342706374.db2.gz CMJUHLOCVVHLCK-LBPRGKRZSA-N 1 2 246.310 2.258 40 30 BEEBLO Cc1[nH+]cc(/C=N\O)n1Cc1ccccc1 ZINC000104156586 180122933 /nfs/dbraw/zinc/12/29/33/180122933.db2.gz SXQUUVZSSFULCM-ZSOIEALJSA-N 1 2 215.256 2.048 40 30 BEEBLO N#CC1([NH+]2CCCC2)Cc2ccccc2C1 ZINC000037374897 181029646 /nfs/dbraw/zinc/02/96/46/181029646.db2.gz BKBSQGQWNMTQBU-UHFFFAOYSA-N 1 2 212.296 2.143 40 30 BEEBLO N#Cc1cc2[nH+]c3ccccn3c2cc1C#N ZINC000001422949 181094189 /nfs/dbraw/zinc/09/41/89/181094189.db2.gz FEHLTJAKHOOLMR-UHFFFAOYSA-N 1 2 218.219 2.231 40 30 BEEBLO CCC[C@@H]1[NH+]=C(SC)NC(C)=C1C(C)=O ZINC000408732803 384207659 /nfs/dbraw/zinc/20/76/59/384207659.db2.gz ZHQICSPAHGTGRY-VIFPVBQESA-N 1 2 226.345 2.340 40 30 BEEBLO Cc1cc(N2CCCCC2)[nH+]cc1/C=N/O ZINC000072223489 385113650 /nfs/dbraw/zinc/11/36/50/385113650.db2.gz HJSTZMGAFRQRRA-NTEUORMPSA-N 1 2 219.288 2.188 40 30 BEEBLO COC1=CC(=O)/C(=C/C=C2C=C[NH+](C)C=C2)C=C1 ZINC000334139395 135321592 /nfs/dbraw/zinc/32/15/92/135321592.db2.gz YPRZVCQLMWVCBU-YIXHJXPBSA-N 1 2 241.290 2.481 40 30 BEEBLO CCN(CC)c1[nH+]cc(/C=N/O)cc1C ZINC000072222214 259319928 /nfs/dbraw/zinc/31/99/28/259319928.db2.gz GDGGGVGJASLIEK-MDWZMJQESA-N 1 2 207.277 2.044 40 30 BEEBLO COC(=O)[C@H]1CCC(Nc2ccc(C)cc2C)=[NH+]1 ZINC000005722898 384126907 /nfs/dbraw/zinc/12/69/07/384126907.db2.gz CMJUHLOCVVHLCK-GFCCVEGCSA-N 1 2 246.310 2.258 40 30 BEEBLO CC[NH+](CC)c1c(N)cc(C#N)n1C(C)C ZINC000225863869 386224185 /nfs/dbraw/zinc/22/41/85/386224185.db2.gz ZKPFNSBSNBDASY-UHFFFAOYSA-N 1 2 220.320 2.369 40 30 BEEBLO C(#Cc1ccccc1)[NH2+]CCOc1ccccn1 ZINC000057354911 166226276 /nfs/dbraw/zinc/22/62/76/166226276.db2.gz PVZMQLCRBNPYRV-UHFFFAOYSA-N 1 2 238.290 2.059 40 30 BEEBLO COC1=CC(=O)/C(=C/C=C2/C=CC=C[N@@H+]2C)C=C1 ZINC000334139380 491119344 /nfs/dbraw/zinc/11/93/44/491119344.db2.gz LQVWGLZOPPBFMU-IOAOBRTFSA-N 1 2 241.290 2.481 40 30 BEEBLO COC1=CC(=O)/C(=C/C=C2/C=CC=C[N@H+]2C)C=C1 ZINC000334139380 491119345 /nfs/dbraw/zinc/11/93/45/491119345.db2.gz LQVWGLZOPPBFMU-IOAOBRTFSA-N 1 2 241.290 2.481 40 30 BEEBLO CCCn1c(C#N)ccc1Cn1cc[nH+]c1 ZINC000078404665 384443275 /nfs/dbraw/zinc/44/32/75/384443275.db2.gz VRXUPDRDRPCLKQ-UHFFFAOYSA-N 1 2 214.272 2.015 40 30 BEEBLO CC(C)(C)[NH+]=Cc1n[nH]cc1[Si](C)(C)C ZINC000221833087 386022411 /nfs/dbraw/zinc/02/24/11/386022411.db2.gz IGFIUKNLWJHIDJ-GHXNOFRVSA-N 1 2 223.396 2.172 40 30 BEEBLO CC(C)c1ccc([C@H]2OC([NH3+])C(=O)C2=O)cc1 ZINC000103606133 322911391 /nfs/dbraw/zinc/91/13/91/322911391.db2.gz YLLBTEGOIACVFC-GFCCVEGCSA-N 1 2 233.267 2.136 40 30 BEEBLO Cc1[nH+]c(NC(C)(C)C)ccc1/C=N/O ZINC000072225002 385122032 /nfs/dbraw/zinc/12/20/32/385122032.db2.gz NKWHHLWCKUCBDI-KPKJPENVSA-N 1 2 207.277 2.409 40 30 BEEBLO [NH3+]C1O[C@@H](c2cccc3ccccc32)C(=O)C1=O ZINC000017888241 388594255 /nfs/dbraw/zinc/59/42/55/388594255.db2.gz BNBOMWMQIDWGAE-ZDUSSCGKSA-N 1 2 241.246 2.166 40 30 BEEBLO C=CCN(CC=C)C[NH+](CC=C)CC=C ZINC000019319357 166334355 /nfs/dbraw/zinc/33/43/55/166334355.db2.gz QRNYPGXNCMAPJG-UHFFFAOYSA-N 1 2 206.333 2.292 40 30 BEEBLO CCn1c(C#N)cc(N)c1[NH+]1CCCCCC1 ZINC000225872343 172133193 /nfs/dbraw/zinc/13/31/93/172133193.db2.gz LJZSWGRBIMPGTP-UHFFFAOYSA-N 1 2 232.331 2.342 40 30 BEEBLO CC(=O)[C@@H](C)/C(C)=N/NC(=[NH2+])c1ccccc1 ZINC000408722973 384194442 /nfs/dbraw/zinc/19/44/42/384194442.db2.gz JPUXSXBOFOZYTH-JLBUCRLOSA-N 1 2 231.299 2.203 40 30 BEEBLO COC1=CC(=O)/C(=C\C=C2C=C[NH+](C)C=C2)C=C1 ZINC000334139394 135321728 /nfs/dbraw/zinc/32/17/28/135321728.db2.gz YPRZVCQLMWVCBU-PQMHYQBVSA-N 1 2 241.290 2.481 40 30 BEEBLO CC[NH+](CC)c1c(N)cc(C#N)n1CC(C)C ZINC000225863915 384298317 /nfs/dbraw/zinc/29/83/17/384298317.db2.gz CGGICVVMGUHDKC-UHFFFAOYSA-N 1 2 234.347 2.444 40 30 BEEBLO O/N=C1\CCC=CCC[C@@H]1n1cc[nH+]c1 ZINC000018022298 384494260 /nfs/dbraw/zinc/49/42/60/384494260.db2.gz HGPRTTSYEUREEL-SFSBHYDZSA-N 1 2 205.261 2.385 40 30 BEEBLO C[NH+](C)c1ccc(-n2cccc2C=NO)cc1 ZINC000408952182 385403272 /nfs/dbraw/zinc/40/32/72/385403272.db2.gz KYBJJNRYHPIILA-UHFFFAOYSA-N 1 2 229.283 2.351 40 30 BEEBLO Cc1ccc(N2CC[NH+](CCC#N)CC2)cc1 ZINC000031659670 132294895 /nfs/dbraw/zinc/29/48/95/132294895.db2.gz TUARVANAKBQHJD-UHFFFAOYSA-N 1 2 229.327 2.031 40 30 BEEBLO CC[NH+](CC)c1ccc(NN=C(C#N)C#N)cc1 ZINC000016678542 384464998 /nfs/dbraw/zinc/46/49/98/384464998.db2.gz DFEBKVZMYUNYJF-UHFFFAOYSA-N 1 2 241.298 2.348 40 30 BEEBLO C/C(=N\O)c1cccc[n+]1Cc1ccccc1 ZINC000022913041 384778488 /nfs/dbraw/zinc/77/84/88/384778488.db2.gz UPOPXHUSXNMFSM-UHFFFAOYSA-O 1 2 227.287 2.221 40 30 in-vitro BEEBLO Cc1ccnc(NC(=[NH2+])Nc2cc(C)ccn2)c1 ZINC000031623546 385091132 /nfs/dbraw/zinc/09/11/32/385091132.db2.gz DNQUEUVPQSHJKT-UHFFFAOYSA-N 1 2 241.298 2.152 40 30 BEEBLO CC(C)(C)c1ccc([C@H]2OC([NH3+])C(=O)C2=O)cc1 ZINC000103606142 387452963 /nfs/dbraw/zinc/45/29/63/387452963.db2.gz VORCDGZFZBNAMR-GFCCVEGCSA-N 1 2 247.294 2.310 40 30 BEEBLO Cc1cc(NC(C)(C)C)[nH+]cc1/C=N/O ZINC000072223960 385115928 /nfs/dbraw/zinc/11/59/28/385115928.db2.gz AIGTZBFHYSLJBD-NTUHNPAUSA-N 1 2 207.277 2.409 40 30 BEEBLO O=C(/C=N/O)CCCCCC[NH+]1CCCCC1 ZINC000005018115 385183652 /nfs/dbraw/zinc/18/36/52/385183652.db2.gz NSABKWZEWGAKRC-WYMLVPIESA-N 1 2 240.347 2.452 40 30 BEEBLO CCCn1c(C#N)cc(N)c1[NH+](CC)CC ZINC000225863846 386224550 /nfs/dbraw/zinc/22/45/50/386224550.db2.gz QXDWCPNIJSDKIN-UHFFFAOYSA-N 1 2 220.320 2.198 40 30 BEEBLO Cc1cc(/C=N/O)c[nH+]c1N1CCCCC1 ZINC000072222450 259319974 /nfs/dbraw/zinc/31/99/74/259319974.db2.gz WOYNRGBATNPBFH-NTEUORMPSA-N 1 2 219.288 2.188 40 30 BEEBLO N#C[C@H]1C[N@H+](Cc2ccccc2)CCS1 ZINC000199784985 136269211 /nfs/dbraw/zinc/26/92/11/136269211.db2.gz MHCGQTIRDYNRHK-LBPRGKRZSA-N 1 2 218.325 2.128 40 30 BEEBLO N#C[C@H]1C[N@@H+](Cc2ccccc2)CCS1 ZINC000199784985 136269212 /nfs/dbraw/zinc/26/92/12/136269212.db2.gz MHCGQTIRDYNRHK-LBPRGKRZSA-N 1 2 218.325 2.128 40 30 BEEBLO CC(C)c1ccc([C@@H]2OC([NH3+])C(=O)C2=O)cc1 ZINC000103606137 384363995 /nfs/dbraw/zinc/36/39/95/384363995.db2.gz YLLBTEGOIACVFC-LBPRGKRZSA-N 1 2 233.267 2.136 40 30 BEEBLO CCOc1cccc(/C=[NH+]/CCS)c1O ZINC000017174820 384483017 /nfs/dbraw/zinc/48/30/17/384483017.db2.gz BVCAQHRPUXQEIW-XYOKQWHBSA-N 1 2 225.313 2.140 40 30 BEEBLO Cc1[nH+]c(N2CCCCC2)ccc1/C=N/O ZINC000072224534 385118837 /nfs/dbraw/zinc/11/88/37/385118837.db2.gz BNUJXJMBHSHRFV-UKTHLTGXSA-N 1 2 219.288 2.188 40 30 BEEBLO CCN(CC)c1cc(C)c(/C=N/O)c[nH+]1 ZINC000072223250 259321580 /nfs/dbraw/zinc/32/15/80/259321580.db2.gz UJNXYMFCRLBMGX-MDWZMJQESA-N 1 2 207.277 2.044 40 30 BEEBLO COC1=CC(=O)/C(=C/C=C2\C=CC=C[N@@H+]2C)C=C1 ZINC000334139381 135322130 /nfs/dbraw/zinc/32/21/30/135322130.db2.gz LQVWGLZOPPBFMU-XTUZQTQMSA-N 1 2 241.290 2.481 40 30 BEEBLO COC1=CC(=O)/C(=C/C=C2\C=CC=C[N@H+]2C)C=C1 ZINC000334139381 135322131 /nfs/dbraw/zinc/32/21/31/135322131.db2.gz LQVWGLZOPPBFMU-XTUZQTQMSA-N 1 2 241.290 2.481 40 30 BEEBLO CC(C)Cn1c(C#N)ccc1Cn1cc[nH+]c1 ZINC000078404674 188136273 /nfs/dbraw/zinc/13/62/73/188136273.db2.gz GLAPTNAERNKVCD-UHFFFAOYSA-N 1 2 228.299 2.261 40 30 BEEBLO C[C@@](C#N)(CC[NH+]1CCOCC1)c1ccccc1 ZINC000031484780 368320467 /nfs/dbraw/zinc/32/04/67/368320467.db2.gz QOBDYSKUZHDWOI-HNNXBMFYSA-N 1 2 244.338 2.190 40 30 BEEBLO N#CC1CC[NH+](c2ccc(N)cc2)CC1 ZINC000062153059 132240150 /nfs/dbraw/zinc/24/01/50/132240150.db2.gz HNCIMLFNNDSBRZ-UHFFFAOYSA-N 1 2 201.273 2.009 40 30 BEEBLO C#Cc1ccc(-n2c[nH+]c(C)c2)c(OC)c1 ZINC000095936807 166220175 /nfs/dbraw/zinc/22/01/75/166220175.db2.gz BLCDRDHCECSGCA-UHFFFAOYSA-N 1 2 212.252 2.171 40 30 BEEBLO [NH3+]C1O[C@H](c2cccc3ccccc32)C(=O)C1=O ZINC000103606178 518197284 /nfs/dbraw/zinc/19/72/84/518197284.db2.gz BNBOMWMQIDWGAE-CYBMUJFWSA-N 1 2 241.246 2.166 40 30 BEEBLO CCN(CC)c1ccc(/C=N/O)c(C)[nH+]1 ZINC000072224294 259322226 /nfs/dbraw/zinc/32/22/26/259322226.db2.gz BOGWMARHHRHWGW-XYOKQWHBSA-N 1 2 207.277 2.044 40 30 BEEBLO CCOc1cccc(/C=[NH+]\CCS)c1O ZINC000104265848 384819076 /nfs/dbraw/zinc/81/90/76/384819076.db2.gz BVCAQHRPUXQEIW-WQLSENKSSA-N 1 2 225.313 2.140 40 30 BEEBLO Cc1cc(/C=N/O)c[nH+]c1NC(C)(C)C ZINC000072222916 385112365 /nfs/dbraw/zinc/11/23/65/385112365.db2.gz SEBMYCVAEMIAMB-NTUHNPAUSA-N 1 2 207.277 2.409 40 30 BEEBLO CC(C)(C)c1ccc([C@@H]2OC([NH3+])C(=O)C2=O)cc1 ZINC000103606148 387453002 /nfs/dbraw/zinc/45/30/02/387453002.db2.gz VORCDGZFZBNAMR-LBPRGKRZSA-N 1 2 247.294 2.310 40 30 BEEBLO