smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCCC[NH+](CCC#N)CCCC 1691274 342959143 /nfs/dbraw/zinc/95/91/43/342959143.db2.gz XNHGXTPCDNEDCH-UHFFFAOYSA-N 1 0 182.311 2.802 50 30 in-vitro AFEARO CCCCCCCC[n+]1ccn(C)c1 49757351 343276615 /nfs/dbraw/zinc/27/66/15/343276615.db2.gz WXMVWUBWIHZLMQ-UHFFFAOYSA-N 1 0 195.330 2.673 50 30 in-vitro AFEARO CCCCCCCCOCCC[NH3+] 100064439 343710149 /nfs/dbraw/zinc/71/01/49/343710149.db2.gz RDCAZFAKCIEASQ-UHFFFAOYSA-N 1 0 187.327 2.712 50 30 in-vitro AFEARO C#CCCCCCCC#CC[NH+](C)C 1782899 166015985 /nfs/dbraw/zinc/01/59/85/166015985.db2.gz GJPGTGGTTIELAS-UHFFFAOYSA-N 1 0 191.318 2.525 50 30 AFEARO C#CC[NH+](CCCC)CCCC 19594765 166020015 /nfs/dbraw/zinc/02/00/15/166020015.db2.gz XTEBRELWTGWYDE-UHFFFAOYSA-N 1 0 167.296 2.522 50 30 in-vitro AFEARO C(#Cc1ccccc1)C[NH+]1CCCCC1 1240297 166044200 /nfs/dbraw/zinc/04/42/00/166044200.db2.gz PJMAQEATSLLDCR-UHFFFAOYSA-N 1 0 199.297 2.524 50 30 AFEARO C(#Cc1ccccc1)C[NH2+]C1CCCC1 13942015 166045342 /nfs/dbraw/zinc/04/53/42/166045342.db2.gz QQSSYVJZNJRSSM-UHFFFAOYSA-N 1 0 199.297 2.570 50 30 AFEARO C/[NH+]=C/c1ccc(C(C)C)cc1 6377339 166072384 /nfs/dbraw/zinc/07/23/84/166072384.db2.gz LHQHJLHXHFUHCF-XYOKQWHBSA-N 1 0 161.248 2.859 50 30 AFEARO C=C(C)C[N+](C)(C)[C@H]1C=CCCC1 2285958 166125060 /nfs/dbraw/zinc/12/50/60/166125060.db2.gz ISPVFAWESZEJNE-LBPRGKRZSA-N 1 0 180.315 2.748 50 30 AFEARO C=C(C)C[N+](C)(C)[C@@H]1C=CCCC1 2285957 166125771 /nfs/dbraw/zinc/12/57/71/166125771.db2.gz ISPVFAWESZEJNE-GFCCVEGCSA-N 1 0 180.315 2.748 50 30 AFEARO C=C(C)[C@H]1CC[C@H](C)[C@@H]([NH2+]C)C1 44123823 166128601 /nfs/dbraw/zinc/12/86/01/166128601.db2.gz YNRLAXGIZSJAKU-DCAQKATOSA-N 1 0 167.296 2.587 50 30 AFEARO C=C(C)[C@H]1CC[C@@H](C)[C@@H]([NH2+]C)C1 44123818 166129434 /nfs/dbraw/zinc/12/94/34/166129434.db2.gz YNRLAXGIZSJAKU-VWYCJHECSA-N 1 0 167.296 2.587 50 30 AFEARO C=C(C)[C@H]([NH3+])c1ccc(F)c(F)c1 86025154 166129968 /nfs/dbraw/zinc/12/99/68/166129968.db2.gz KPUZIFKPEXQWEJ-JTQLQIEISA-N 1 0 183.201 2.541 50 30 in-vitro AFEARO C=C(C)c1cccc(C(C)(C)[NH3+])c1 34349761 166131329 /nfs/dbraw/zinc/13/13/29/166131329.db2.gz DWDJGSQWSMJSGV-UHFFFAOYSA-N 1 0 175.275 2.914 50 30 AFEARO C=C1CCCCC[C@H]1C[N+](C)(C)C 71786347 166146113 /nfs/dbraw/zinc/14/61/13/166146113.db2.gz HFSXDNGQEFTWSV-LBPRGKRZSA-N 1 0 182.331 2.829 50 30 AFEARO C=C1CCCCC[C@@H]1C[N+](C)(C)C 71786348 166146611 /nfs/dbraw/zinc/14/66/11/166146611.db2.gz HFSXDNGQEFTWSV-GFCCVEGCSA-N 1 0 182.331 2.829 50 30 AFEARO C=C1CC[NH+](Cc2ccccc2)CC1 2382993 166147524 /nfs/dbraw/zinc/14/75/24/166147524.db2.gz ZRZQISCXGOINND-UHFFFAOYSA-N 1 0 187.286 2.839 50 30 AFEARO C=CC(C)(C)[NH2+]C(C)(C)CC 2389307 166161879 /nfs/dbraw/zinc/16/18/79/166161879.db2.gz BMDISKTZXDELHS-UHFFFAOYSA-N 1 0 155.285 2.729 50 30 AFEARO C=CCC([NH3+])(CC=C)c1ccccc1 2573371 166164264 /nfs/dbraw/zinc/16/42/64/166164264.db2.gz ZZAIICBSZOFPLR-UHFFFAOYSA-N 1 0 187.286 2.993 50 30 in-vitro AFEARO C=CCC1(CC=C)CCCC[NH2+]1 4513129 166164612 /nfs/dbraw/zinc/16/46/12/166164612.db2.gz VPCIEXIKGLCPRS-UHFFFAOYSA-N 1 0 165.280 2.651 50 30 in-vitro AFEARO C=CCCCOCC[C@@H]1CCCC[NH2+]1 42771734 166167733 /nfs/dbraw/zinc/16/77/33/166167733.db2.gz ZTLNWCJQNFUSHX-LBPRGKRZSA-N 1 0 197.322 2.501 50 30 AFEARO C=CCCCOCC[C@H]1CCCC[NH2+]1 42771738 166168426 /nfs/dbraw/zinc/16/84/26/166168426.db2.gz ZTLNWCJQNFUSHX-GFCCVEGCSA-N 1 0 197.322 2.501 50 30 AFEARO C=CCC[C@@H]([NH3+])c1ccccc1 70594176 166170019 /nfs/dbraw/zinc/17/00/19/166170019.db2.gz LWUOUJBBEWZNPM-LLVKDONJSA-N 1 0 161.248 2.653 50 30 in-vitro AFEARO C=CCC[C@H]([NH3+])c1ccccc1 70594175 166170723 /nfs/dbraw/zinc/17/07/23/166170723.db2.gz LWUOUJBBEWZNPM-NSHDSACASA-N 1 0 161.248 2.653 50 30 in-vitro AFEARO C=CC[NH+](CC=C)C1CCCCC1 4673432 166173037 /nfs/dbraw/zinc/17/30/37/166173037.db2.gz OQPJPTHRWIALLQ-UHFFFAOYSA-N 1 0 179.307 2.993 50 30 AFEARO C=CC[N@H+](Cc1cccs1)C1CC1 58198002 166174887 /nfs/dbraw/zinc/17/48/87/166174887.db2.gz WHIXRQYONPJUKF-UHFFFAOYSA-N 1 0 193.315 2.899 50 30 AFEARO C=CC[N@@H+]1CC[C@H](c2ccccc2)C1 1294274 166179584 /nfs/dbraw/zinc/17/95/84/166179584.db2.gz QJJJYMFYBIMRBM-ZDUSSCGKSA-N 1 0 187.286 2.662 50 30 AFEARO C=CC[N@@H+]1CC[C@@H](c2ccccc2)C1 1294270 166180463 /nfs/dbraw/zinc/18/04/63/166180463.db2.gz QJJJYMFYBIMRBM-CYBMUJFWSA-N 1 0 187.286 2.662 50 30 AFEARO C=CC[NH2+]C1CCCCCCC1 19875740 166185466 /nfs/dbraw/zinc/18/54/66/166185466.db2.gz YOUMYWCRQRYICW-UHFFFAOYSA-N 1 0 167.296 2.875 50 30 in-vitro AFEARO C=CC[NH2+]C(C)(C)CC(C)(C)C 48349153 166186194 /nfs/dbraw/zinc/18/61/94/166186194.db2.gz USKZMJVRAFDVJK-UHFFFAOYSA-N 1 0 169.312 2.977 50 30 AFEARO C=CC[NH2+]Cc1ccc(Cl)s1 3444642 166186976 /nfs/dbraw/zinc/18/69/76/166186976.db2.gz GCSHWICQDNLLHX-UHFFFAOYSA-N 1 0 187.695 2.677 50 30 in-vitro AFEARO C=CC[NH2+]CCSc1ccccc1 19094368 166187494 /nfs/dbraw/zinc/18/74/94/166187494.db2.gz BGEHFVIOFPSTOL-UHFFFAOYSA-N 1 0 193.315 2.554 50 30 in-vitro AFEARO C=CC[NH2+]Cc1ccc(SC)cc1 8496851 166187508 /nfs/dbraw/zinc/18/75/08/166187508.db2.gz DSVGQNPMYMLJMJ-UHFFFAOYSA-N 1 0 193.315 2.684 50 30 in-vitro AFEARO C=CC[NH2+]Cc1ccc(CC)cc1 8337965 166187552 /nfs/dbraw/zinc/18/75/52/166187552.db2.gz VOXQMDLWYRORLG-UHFFFAOYSA-N 1 0 175.275 2.525 50 30 in-vitro AFEARO C=CC[NH2+]Cc1ccc(Cl)cc1 6855872 166188218 /nfs/dbraw/zinc/18/82/18/166188218.db2.gz MXLWFBBJEPONGS-UHFFFAOYSA-N 1 0 181.666 2.616 50 30 AFEARO C=CC[NH2+]C[C@H](C)c1ccccc1 10475015 166188235 /nfs/dbraw/zinc/18/82/35/166188235.db2.gz OZIGWMJEBFDCNQ-NSHDSACASA-N 1 0 175.275 2.566 50 30 AFEARO C=CC[NH2+]C[C@@H](C)c1ccccc1 10475017 166188491 /nfs/dbraw/zinc/18/84/91/166188491.db2.gz OZIGWMJEBFDCNQ-LLVKDONJSA-N 1 0 175.275 2.566 50 30 AFEARO C=CC[NH2+]Cc1ccccc1Cl 6855935 166189172 /nfs/dbraw/zinc/18/91/72/166189172.db2.gz NIPYYZYFRCKOKL-UHFFFAOYSA-N 1 0 181.666 2.616 50 30 in-vitro AFEARO C=CC[NH2+][C@@H](C)c1ccccc1 2386538 166190445 /nfs/dbraw/zinc/19/04/45/166190445.db2.gz GGNXWCWCESEPFK-JTQLQIEISA-N 1 0 161.248 2.523 50 30 AFEARO C=CCNc1cc(C)nc(C(C)C)n1 4050781 166193139 /nfs/dbraw/zinc/19/31/39/166193139.db2.gz YVKZDSPCXSISOD-UHFFFAOYSA-N 1 0 191.278 2.506 50 30 AFEARO C=CC[NH2+][C@H](C)c1ccccc1 2386537 166193437 /nfs/dbraw/zinc/19/34/37/166193437.db2.gz GGNXWCWCESEPFK-SNVBAGLBSA-N 1 0 161.248 2.523 50 30 AFEARO C=CC[C@@H](C#Cc1ccccc1)[NH+](C)C 2258856 166198341 /nfs/dbraw/zinc/19/83/41/166198341.db2.gz JNNCNNLHVBNIMH-AWEZNQCLSA-N 1 0 199.297 2.544 50 30 AFEARO C=CCSC1=[NH+]C(C)(C)C=C(C)N1 4039872 166198417 /nfs/dbraw/zinc/19/84/17/166198417.db2.gz SRQOZGZXFNFEPR-UHFFFAOYSA-N 1 0 196.319 2.547 50 30 AFEARO C=CC[C@@H]1C=C(C)C[C@@H](CC=C)[NH2+]1 1807060 166199460 /nfs/dbraw/zinc/19/94/60/166199460.db2.gz BDKVHGIIDKMPBK-VXGBXAGGSA-N 1 0 177.291 2.815 50 30 AFEARO C=CC[C@@H]1C=C(C=C)C[C@@H](CC=C)[NH2+]1 4992628 166200062 /nfs/dbraw/zinc/20/00/62/166200062.db2.gz KBXHPBIUZZCCJG-CHWSQXEVSA-N 1 0 189.302 2.982 50 30 AFEARO C=CC[C@@H]([NH3+])c1ccccc1Cl 44138973 166200223 /nfs/dbraw/zinc/20/02/23/166200223.db2.gz PTIDTACXPPQDAI-SNVBAGLBSA-N 1 0 181.666 2.916 50 30 AFEARO C=CC[C@@H]([NH3+])c1cccc(Cl)c1 42395123 166200525 /nfs/dbraw/zinc/20/05/25/166200525.db2.gz BNOZYJCSAYGWOT-SNVBAGLBSA-N 1 0 181.666 2.916 50 30 AFEARO C=CC[C@@H]1Cc2ccccc2[C@@H](C)[NH2+]1 19905398 166202313 /nfs/dbraw/zinc/20/23/13/166202313.db2.gz BQGFHMSIUNANNJ-ZYHUDNBSSA-N 1 0 187.286 2.838 50 30 AFEARO C=CC[C@@H]1Cc2ccccc2[C@H](C)[NH2+]1 19905396 166202351 /nfs/dbraw/zinc/20/23/51/166202351.db2.gz BQGFHMSIUNANNJ-CMPLNLGQSA-N 1 0 187.286 2.838 50 30 AFEARO C=CC[C@@]1(/C=C/C)CCCC[NH2+]1 4127162 166202432 /nfs/dbraw/zinc/20/24/32/166202432.db2.gz WFNRZTJIVDMBJL-SOZJPDODSA-N 1 0 165.280 2.651 50 30 AFEARO C=CC[C@H](C#Cc1ccccc1)[NH+](C)C 2258857 166202540 /nfs/dbraw/zinc/20/25/40/166202540.db2.gz JNNCNNLHVBNIMH-CQSZACIVSA-N 1 0 199.297 2.544 50 30 AFEARO C=CC[C@H]([NH3+])c1ccccc1Cl 44138971 166203319 /nfs/dbraw/zinc/20/33/19/166203319.db2.gz PTIDTACXPPQDAI-JTQLQIEISA-N 1 0 181.666 2.916 50 30 AFEARO C=CC[C@H]([NH3+])c1cccc(Cl)c1 42395119 166203999 /nfs/dbraw/zinc/20/39/99/166203999.db2.gz BNOZYJCSAYGWOT-JTQLQIEISA-N 1 0 181.666 2.916 50 30 AFEARO C=CC[C@H]1Cc2ccccc2[C@H](C)[NH2+]1 19905392 166204961 /nfs/dbraw/zinc/20/49/61/166204961.db2.gz BQGFHMSIUNANNJ-JQWIXIFHSA-N 1 0 187.286 2.838 50 30 AFEARO C=CC[C@H]1C=C(C=C)C[C@H](CC=C)[NH2+]1 2597423 166205073 /nfs/dbraw/zinc/20/50/73/166205073.db2.gz KBXHPBIUZZCCJG-STQMWFEESA-N 1 0 189.302 2.982 50 30 AFEARO C=CC[C@H]1CC(C)=C[C@@H](CC=C)[NH2+]1 4141404 166205119 /nfs/dbraw/zinc/20/51/19/166205119.db2.gz BDKVHGIIDKMPBK-NEPJUHHUSA-N 1 0 177.291 2.815 50 30 AFEARO C=CC[C@H]1C=C(C=C)C[C@@H](CC=C)[NH2+]1 4992627 166205148 /nfs/dbraw/zinc/20/51/48/166205148.db2.gz KBXHPBIUZZCCJG-QWHCGFSZSA-N 1 0 189.302 2.982 50 30 AFEARO C=CC[C@]1(/C=C/C)CCCC[NH2+]1 4127165 166205440 /nfs/dbraw/zinc/20/54/40/166205440.db2.gz WFNRZTJIVDMBJL-VUQUXZKVSA-N 1 0 165.280 2.651 50 30 AFEARO C=CC[C@H]1C=C(C)C[C@H](CC=C)[NH2+]1 2571746 166205459 /nfs/dbraw/zinc/20/54/59/166205459.db2.gz BDKVHGIIDKMPBK-RYUDHWBXSA-N 1 0 177.291 2.815 50 30 in-vitro AFEARO C=CC[C@H]1C=C(C)C[C@@H](CC=C)[NH2+]1 4141403 166205521 /nfs/dbraw/zinc/20/55/21/166205521.db2.gz BDKVHGIIDKMPBK-NWDGAFQWSA-N 1 0 177.291 2.815 50 30 AFEARO C=CC[C@H]1CC(C=C)=C[C@@H](CC=C)[NH2+]1 4992629 166205814 /nfs/dbraw/zinc/20/58/14/166205814.db2.gz KBXHPBIUZZCCJG-OLZOCXBDSA-N 1 0 189.302 2.982 50 30 AFEARO C=CC[C@H]1C=CC[C@H](CC=C)[N+]1(C)C 4320777 166206087 /nfs/dbraw/zinc/20/60/87/166206087.db2.gz IAZILPDUJDGUJD-STQMWFEESA-N 1 0 192.326 2.912 50 30 AFEARO C=CC[C@H]1Cc2ccccc2[C@@H](C)[NH2+]1 19905394 166206103 /nfs/dbraw/zinc/20/61/03/166206103.db2.gz BQGFHMSIUNANNJ-PWSUYJOCSA-N 1 0 187.286 2.838 50 30 AFEARO C=CC[n+]1c(C)ccc2ccc(C)cc21 18194417 166206579 /nfs/dbraw/zinc/20/65/79/166206579.db2.gz VBEZABWYIOEOHY-UHFFFAOYSA-N 1 0 198.289 2.930 50 30 AFEARO C=CCc1c(C)[nH+]c2ccccc2c1N 518092 166206839 /nfs/dbraw/zinc/20/68/39/166206839.db2.gz ZRAGHXHGPPWNSM-UHFFFAOYSA-N 1 0 198.269 2.854 50 30 biogenic AFEARO C=CC[Si](C)(C)[NH+](CC)CC 170162164 166207058 /nfs/dbraw/zinc/20/70/58/166207058.db2.gz AGFVQXSUESKCTB-UHFFFAOYSA-N 1 0 171.360 2.719 50 30 AFEARO C=C[C@@H](C)C1([C@H](C)C=C)CCC[NH2+]1 12284801 166212905 /nfs/dbraw/zinc/21/29/05/166212905.db2.gz YDPYYBBFZHBWCS-GHMZBOCLSA-N 1 0 179.307 2.753 50 30 AFEARO C=C[C@H](C)C1([C@@H](C)C=C)CCC[NH2+]1 6007568 166217744 /nfs/dbraw/zinc/21/77/44/166217744.db2.gz YDPYYBBFZHBWCS-QWRGUYRKSA-N 1 0 179.307 2.753 50 30 AFEARO C=C[C@H](C)[C@@]1([C@H](C)C=C)CCC[NH2+]1 239433613 166218938 /nfs/dbraw/zinc/21/89/38/166218938.db2.gz YDPYYBBFZHBWCS-GDNZZTSVSA-N 1 0 179.307 2.753 50 30 AFEARO CC#CC[N+](C)(C)CCCCCC 1822668 166228911 /nfs/dbraw/zinc/22/89/11/166228911.db2.gz NAXCDCGRJVSOKJ-UHFFFAOYSA-N 1 0 182.331 2.666 50 30 AFEARO CC(C)(C)/N=C\C=N/C(C)(C)C 100758218 166342901 /nfs/dbraw/zinc/34/29/01/166342901.db2.gz HACCVLBYBQLWMC-OXAWKVHCSA-N 1 0 168.284 2.725 50 30 AFEARO CC(C)(C)/N=C/C=N/C(C)(C)C 5350806 166342941 /nfs/dbraw/zinc/34/29/41/166342941.db2.gz HACCVLBYBQLWMC-MKICQXMISA-N 1 0 168.284 2.725 50 30 AFEARO CC(C)(C)CC(C)(C)[NH2+]CCC#N 2528068 166348349 /nfs/dbraw/zinc/34/83/49/166348349.db2.gz NJRROXHFUFARLU-UHFFFAOYSA-N 1 0 182.311 2.704 50 30 in-vitro AFEARO CCCC/[NH+]=C\c1ccccc1 100177140 166837008 /nfs/dbraw/zinc/83/70/08/166837008.db2.gz IADUISXJUXDNFB-BENRWUELSA-N 1 0 161.248 2.906 50 30 AFEARO CCCCCCC[NH2+]CC 1844841 166850183 /nfs/dbraw/zinc/85/01/83/166850183.db2.gz IUZZLNVABCISOI-UHFFFAOYSA-N 1 0 143.274 2.566 50 30 in-vitro AFEARO CCCCCCCCSC(N)=[NH2+] 1661215 166850280 /nfs/dbraw/zinc/85/02/80/166850280.db2.gz VBTYZGFHHOXNGB-UHFFFAOYSA-N 1 0 188.340 2.974 50 30 AFEARO CCCCCCC[C@H](C)[NH3+] 2518332 166850911 /nfs/dbraw/zinc/85/09/11/166850911.db2.gz ALXIFCUEJWCQQL-VIFPVBQESA-N 1 0 143.274 2.694 50 30 in-vitro AFEARO CCCCCCC[C@@H](C)C[NH3+] 100588070 166851528 /nfs/dbraw/zinc/85/15/28/166851528.db2.gz YUHZZTIELHYAAB-SNVBAGLBSA-N 1 0 157.301 2.942 50 30 in-vitro AFEARO CCC[NH2+][C@@H](C)c1cccc(C#N)c1 37184402 166995361 /nfs/dbraw/zinc/99/53/61/166995361.db2.gz HTZWOCDXFZIESA-JTQLQIEISA-N 1 0 188.274 2.619 50 30 AFEARO CCC[S@+](C)Cc1ccccc1 4666842 167095870 /nfs/dbraw/zinc/09/58/70/167095870.db2.gz UUDYANGLQXIKEH-GFCCVEGCSA-N 1 0 181.324 2.845 50 30 AFEARO CCC[S@@+](C)Cc1ccccc1 8387013 167097694 /nfs/dbraw/zinc/09/76/94/167097694.db2.gz UUDYANGLQXIKEH-LBPRGKRZSA-N 1 0 181.324 2.845 50 30 AFEARO CC[NH+](CC)CCCCCCC#N 2507900 167166433 /nfs/dbraw/zinc/16/64/33/167166433.db2.gz ZTWBNXMVYJDZOX-UHFFFAOYSA-N 1 0 182.311 2.802 50 30 AFEARO CC[N@H+](CCC#N)C1CCCCC1 19519210 167176856 /nfs/dbraw/zinc/17/68/56/167176856.db2.gz MCPIGQQNAJMBQI-UHFFFAOYSA-N 1 0 180.295 2.555 50 30 AFEARO CC[P+](CC)(CC)CCC#N 4798862 167714294 /nfs/dbraw/zinc/71/42/94/167714294.db2.gz GTVXYWZWKOPUDG-UHFFFAOYSA-N 1 0 172.232 2.977 50 30 AFEARO CSC(=[NH2+])Nc1cccc(C)c1C 16981559 168297290 /nfs/dbraw/zinc/29/72/90/168297290.db2.gz RXROREOVXQSIAJ-UHFFFAOYSA-N 1 0 194.303 2.613 50 30 AFEARO C[C@@H](CC#N)[NH2+]C1CCCCCC1 37871371 168334641 /nfs/dbraw/zinc/33/46/41/168334641.db2.gz JBLFNHZIMWDURE-JTQLQIEISA-N 1 0 180.295 2.601 50 30 in-vitro AFEARO Cc1cc(Cl)ccc1/[NH+]=C/N(C)C 18062316 168760252 /nfs/dbraw/zinc/76/02/52/168760252.db2.gz STUSTWKEFDQFFZ-KPKJPENVSA-N 1 0 196.681 2.870 50 30 in-vitro AFEARO Clc1cccc(NC2=[NH+]CCC2)c1 2637898 169024590 /nfs/dbraw/zinc/02/45/90/169024590.db2.gz RBFUTIGQFLMMKP-UHFFFAOYSA-N 1 0 194.665 2.753 50 30 AFEARO CCCCCCCCC[NH3+] 1545435 170997688 /nfs/dbraw/zinc/99/76/88/170997688.db2.gz FJDUDHYHRVPMJZ-UHFFFAOYSA-N 1 0 143.274 2.696 50 30 in-vitro AFEARO CCCCCCCC[NH+](C)C 1691725 171000777 /nfs/dbraw/zinc/00/07/77/171000777.db2.gz UQKAOOAFEFCDGT-UHFFFAOYSA-N 1 0 157.301 2.909 50 30 AFEARO CCCCCCCC[NH2+]C 1841218 171002908 /nfs/dbraw/zinc/00/29/08/171002908.db2.gz SEGJNMCIMOLEDM-UHFFFAOYSA-N 1 0 143.274 2.566 50 30 AFEARO N#CCC[N@@H+]1CCCC2(CCCC2)C1 1894467 171003819 /nfs/dbraw/zinc/00/38/19/171003819.db2.gz BJTPKCKLQOEFNU-UHFFFAOYSA-N 1 0 192.306 2.556 50 30 AFEARO CCCCCCCCC[NH2+]C 2169385 171004793 /nfs/dbraw/zinc/00/47/93/171004793.db2.gz OZIXTIPURXIEMB-UHFFFAOYSA-N 1 0 157.301 2.956 50 30 in-vitro AFEARO N#CCC[NH2+]C1CCCCCCC1 2528053 171006793 /nfs/dbraw/zinc/00/67/93/171006793.db2.gz PSEDZQTYVJRVRK-UHFFFAOYSA-N 1 0 180.295 2.603 50 30 in-vitro AFEARO CCCCCCCC[NH2+]CCC#N 2528069 171006923 /nfs/dbraw/zinc/00/69/23/171006923.db2.gz AFXXFNVAHYRPIZ-UHFFFAOYSA-N 1 0 182.311 2.850 50 30 in-vitro AFEARO CCCCCCCCC(N)=[NH2+] 2547507 171007027 /nfs/dbraw/zinc/00/70/27/171007027.db2.gz OQDRWVFVLQMVRE-UHFFFAOYSA-N 1 0 156.273 2.673 50 30 AFEARO C[S+](C)C(C)(C)Cc1ccccc1 4566111 171014166 /nfs/dbraw/zinc/01/41/66/171014166.db2.gz KOEJXIPHSZVHJH-UHFFFAOYSA-N 1 0 195.351 2.886 50 30 AFEARO O=[N+](Cc1ccccc1)c1ccccc1 16102086 171030549 /nfs/dbraw/zinc/03/05/49/171030549.db2.gz ZEAUJQWDPKRESH-UHFFFAOYSA-N 1 0 197.237 2.948 50 30 AFEARO CCC/C=[NH+]/CCCC 16892235 171031337 /nfs/dbraw/zinc/03/13/37/171031337.db2.gz GMYLJUMIAPOWOO-VQHVLOKHSA-N 1 0 127.231 2.657 50 30 AFEARO CC(C)/[NH+]=C/c1ccccc1 18061682 171032635 /nfs/dbraw/zinc/03/26/35/171032635.db2.gz GVDZNWFGNHAZCX-DHZHZOJOSA-N 1 0 147.221 2.514 50 30 AFEARO CCC/[NH+]=C\c1ccccc1 18062468 171032877 /nfs/dbraw/zinc/03/28/77/171032877.db2.gz DFROALYLRQTARX-LUAWRHEFSA-N 1 0 147.221 2.516 50 30 AFEARO CC(C)/N=C/c1cccs1 44122726 171088813 /nfs/dbraw/zinc/08/88/13/171088813.db2.gz PLGVWWBRXOBPFK-RMKNXTFCSA-N 1 0 153.250 2.575 50 30 AFEARO O=[N+](Cc1ccccc1)c1ccccc1 70463508 171105828 /nfs/dbraw/zinc/10/58/28/171105828.db2.gz ZEAUJQWDPKRESH-KAMYIIQDSA-N 1 0 197.237 2.948 50 30 in-vitro AFEARO C[n+]1c(N=[N+]=[N-])ccc2ccccc21 73817655 171111968 /nfs/dbraw/zinc/11/19/68/171111968.db2.gz GAYNNJBEJRZHBE-UHFFFAOYSA-N 1 0 185.210 2.606 50 30 AFEARO CCC/[NH+]=C/c1ccccc1 95617085 171136821 /nfs/dbraw/zinc/13/68/21/171136821.db2.gz DFROALYLRQTARX-PKNBQFBNSA-N 1 0 147.221 2.516 50 30 in-vitro AFEARO CC(C)/[NH+]=C\c1ccccc1 100086713 171143824 /nfs/dbraw/zinc/14/38/24/171143824.db2.gz GVDZNWFGNHAZCX-FLIBITNWSA-N 1 0 147.221 2.514 50 30 AFEARO CCCC#CC[NH+](C(C)C)C(C)C 1666133 171163028 /nfs/dbraw/zinc/16/30/28/171163028.db2.gz XRWOVFCDJJMDPS-UHFFFAOYSA-N 1 0 181.323 2.909 50 30 AFEARO C[Si](C)(C)/[NH+]=C/c1ccccc1 170161501 171166097 /nfs/dbraw/zinc/16/60/97/171166097.db2.gz ATGAAABKKYCMRZ-PKNBQFBNSA-N 1 0 177.323 2.940 50 30 AFEARO SCC[NH2+]C1CCCCCCC1 96027234 171198829 /nfs/dbraw/zinc/19/88/29/171198829.db2.gz NWLOQGQRBIBIHL-UHFFFAOYSA-N 1 0 187.352 2.619 50 30 AFEARO C[S+]=c1cc(C)sc(C)c1 4823187 171204523 /nfs/dbraw/zinc/20/45/23/171204523.db2.gz QWEHGWJQDZZQDI-UHFFFAOYSA-N 1 0 171.310 2.609 50 30 AFEARO C#CC[N@@H+]1CCCC2(CCCCC2)C1 1294857 171206945 /nfs/dbraw/zinc/20/69/45/171206945.db2.gz PGBPPYJWYVDBHZ-UHFFFAOYSA-N 1 0 191.318 2.666 50 30 AFEARO CCC#CC[NH+](C(C)C)C(C)C 1666132 171207539 /nfs/dbraw/zinc/20/75/39/171207539.db2.gz ZRBOPLZSEMNPTI-UHFFFAOYSA-N 1 0 167.296 2.519 50 30 AFEARO C[N+](C)=C/C=C(\Cl)c1ccccc1 2156510 171207795 /nfs/dbraw/zinc/20/77/95/171207795.db2.gz AITWTWXVEQBNJP-FLIBITNWSA-N 1 0 194.685 2.609 50 30 AFEARO CCC/N=C(/C)c1ccccc1O 17039953 171211208 /nfs/dbraw/zinc/21/12/08/171211208.db2.gz YVFXJXHNKBAXQW-XFXZXTDPSA-N 1 0 177.247 2.611 50 30 AFEARO C=CCCCCCCCC[NH3+] 34518913 171212756 /nfs/dbraw/zinc/21/27/56/171212756.db2.gz PNZIEPZTTIEZBY-UHFFFAOYSA-N 1 0 155.285 2.862 50 30 in-vitro AFEARO N#CCC[N@@H+]1CCC[C@@H]2CCCC[C@H]21 35159939 171216340 /nfs/dbraw/zinc/21/63/40/171216340.db2.gz NNZUNUKJWGUGKW-NWDGAFQWSA-N 1 0 192.306 2.555 50 30 AFEARO N#CCC[N@@H+]1CCC[C@@H]2CCCC[C@@H]21 35159940 171216451 /nfs/dbraw/zinc/21/64/51/171216451.db2.gz NNZUNUKJWGUGKW-RYUDHWBXSA-N 1 0 192.306 2.555 50 30 AFEARO N#CCC[N@@H+]1CCC[C@H]2CCCC[C@@H]21 35159942 171216820 /nfs/dbraw/zinc/21/68/20/171216820.db2.gz NNZUNUKJWGUGKW-NEPJUHHUSA-N 1 0 192.306 2.555 50 30 AFEARO N#CCC[N@@H+]1CCC[C@H]2CCCC[C@H]21 35159941 171217143 /nfs/dbraw/zinc/21/71/43/171217143.db2.gz NNZUNUKJWGUGKW-VXGBXAGGSA-N 1 0 192.306 2.555 50 30 AFEARO C=C(C)[C@@H]([NH3+])c1ccc(F)c(F)c1 86025160 171222927 /nfs/dbraw/zinc/22/29/27/171222927.db2.gz KPUZIFKPEXQWEJ-SNVBAGLBSA-N 1 0 183.201 2.541 50 30 in-vitro AFEARO N#Cc1ccc(Nc2cc[nH+]cc2)cc1 140396757 325623792 /nfs/dbraw/zinc/62/37/92/325623792.db2.gz SIXJSNRPFGHLTB-UHFFFAOYSA-N 1 0 195.225 2.697 50 30 AFEARO O=[N+](Cc1ccco1)c1ccccc1 116162 342927273 /nfs/dbraw/zinc/92/72/73/342927273.db2.gz WQJCQUFEPWCYAW-XFXZXTDPSA-N 1 0 187.198 2.541 50 30 AFEARO CCCCCCCC[NH2+]CCS 1730423 342963169 /nfs/dbraw/zinc/96/31/69/342963169.db2.gz LFOQSNPZUHPCHH-UHFFFAOYSA-N 1 0 189.368 2.866 50 30 AFEARO CCCCCCCn1ccc(=[NH2+])cc1 1737823 342963411 /nfs/dbraw/zinc/96/34/11/342963411.db2.gz HUYPSCQORIFAKE-UHFFFAOYSA-N 1 0 192.306 2.938 50 30 AFEARO CCCCCCC[C@@H](C)[NH3+] 2515942 342973673 /nfs/dbraw/zinc/97/36/73/342973673.db2.gz ALXIFCUEJWCQQL-SECBINFHSA-N 1 0 143.274 2.694 50 30 in-vitro AFEARO CC[S+](CC)Cc1ccccc1 4666841 342993559 /nfs/dbraw/zinc/99/35/59/342993559.db2.gz CRGCARQLSLHZCG-UHFFFAOYSA-N 1 0 181.324 2.845 50 30 AFEARO CCCC/[NH+]=C/c1ccccc1 18208525 343048374 /nfs/dbraw/zinc/04/83/74/343048374.db2.gz IADUISXJUXDNFB-ZRDIBKRKSA-N 1 0 161.248 2.906 50 30 AFEARO CCC[NH2+][C@H](C)c1cccc(C#N)c1 37184403 343162435 /nfs/dbraw/zinc/16/24/35/343162435.db2.gz HTZWOCDXFZIESA-SNVBAGLBSA-N 1 0 188.274 2.619 50 30 AFEARO C[C@H](CC#N)[NH2+]C1CCCCCC1 37871372 343179447 /nfs/dbraw/zinc/17/94/47/343179447.db2.gz JBLFNHZIMWDURE-SNVBAGLBSA-N 1 0 180.295 2.601 50 30 in-vitro AFEARO C=CC[C@@H]([NH3+])c1ccc2ccccc2n1 63076004 343401106 /nfs/dbraw/zinc/40/11/06/343401106.db2.gz RRVJLNBNCMPXAG-LLVKDONJSA-N 1 0 198.269 2.811 50 30 AFEARO C=CC[C@H]([NH3+])c1ccc2ccccc2n1 63076003 343401175 /nfs/dbraw/zinc/40/11/75/343401175.db2.gz RRVJLNBNCMPXAG-NSHDSACASA-N 1 0 198.269 2.811 50 30 AFEARO CN(C)/C=[NH+]\c1ccc(Cl)cc1 100256602 343714148 /nfs/dbraw/zinc/71/41/48/343714148.db2.gz ZPTXBCJETBDOAT-XFFZJAGNSA-N 1 0 182.654 2.561 50 30 AFEARO CCCCCCC[C@H](C)C[NH3+] 100588075 343718902 /nfs/dbraw/zinc/71/89/02/343718902.db2.gz YUHZZTIELHYAAB-JTQLQIEISA-N 1 0 157.301 2.942 50 30 in-vitro AFEARO CCCCCCCCOCC[NH2+]C 100923885 343721160 /nfs/dbraw/zinc/72/11/60/343721160.db2.gz LLUDOCUSCUKDAZ-UHFFFAOYSA-N 1 0 187.327 2.583 50 30 AFEARO CCC/C=[NH+]/C(C)(C)C 138492884 343988841 /nfs/dbraw/zinc/98/88/41/343988841.db2.gz IQQAQKRUBBGOPB-VQHVLOKHSA-N 1 0 127.231 2.656 50 30 AFEARO c1ccc(C[S+]2CCCC2)cc1 5662659 351346465 /nfs/dbraw/zinc/34/64/65/351346465.db2.gz AOQAYBCERCSGDQ-UHFFFAOYSA-N 1 0 179.308 2.599 50 30 AFEARO C=CC[C@H]([NH3+])c1c(F)cccc1F 78678227 351628307 /nfs/dbraw/zinc/62/83/07/351628307.db2.gz LDYOVZPXGRWLIE-VIFPVBQESA-N 1 0 183.201 2.541 50 30 AFEARO C=CC[C@@H]([NH3+])c1c(F)cccc1F 78678229 351628358 /nfs/dbraw/zinc/62/83/58/351628358.db2.gz LDYOVZPXGRWLIE-SECBINFHSA-N 1 0 183.201 2.541 50 30 AFEARO C=CC[C@@H]([NH3+])c1cccc(F)c1F 95659999 351672071 /nfs/dbraw/zinc/67/20/71/351672071.db2.gz HKAZTZVIDUPTOL-SECBINFHSA-N 1 0 183.201 2.541 50 30 AFEARO C=CC[C@H]([NH3+])c1cccc(F)c1F 95673217 351672088 /nfs/dbraw/zinc/67/20/88/351672088.db2.gz HKAZTZVIDUPTOL-VIFPVBQESA-N 1 0 183.201 2.541 50 30 AFEARO CC(C)C[C@@H]([NH3+])c1cccc(C#N)c1 260801334 351886979 /nfs/dbraw/zinc/88/69/79/351886979.db2.gz VQAQAONIJMWWKK-GFCCVEGCSA-N 1 0 188.274 2.604 50 30 AFEARO CC(C)C[C@H]([NH3+])c1cccc(C#N)c1 260801336 351886998 /nfs/dbraw/zinc/88/69/98/351886998.db2.gz VQAQAONIJMWWKK-LBPRGKRZSA-N 1 0 188.274 2.604 50 30 AFEARO C=C/C=C1\C=CC[C@@H](CC=C)[NH2+]1 334163405 518655557 /nfs/dbraw/zinc/65/55/57/518655557.db2.gz QYPNLDWBGJMBGD-CDCCAWJDSA-N 1 0 161.248 2.551 50 30 AFEARO C=C/C=C1\C=CC[C@H](CC=C)[NH2+]1 334163410 518657849 /nfs/dbraw/zinc/65/78/49/518657849.db2.gz QYPNLDWBGJMBGD-RUYJGKKWSA-N 1 0 161.248 2.551 50 30 AFEARO O=[N+](Cc1ccccc1)c1ccccc1 400554 534460337 /nfs/dbraw/zinc/46/03/37/534460337.db2.gz ZEAUJQWDPKRESH-SDNWHVSQSA-N 1 0 197.237 2.948 50 30 AFEARO CCc1ccc(C(=N[N+]#N)NO)cc1 685939439 537813038 /nfs/dbraw/zinc/81/30/38/537813038.db2.gz HFCXMWQQDLSOAL-XFXZXTDPSA-N 1 0 190.206 2.695 50 30 AFEARO N#[N+]N=C(NO)c1ccc(Cl)cc1 220693216 538194526 /nfs/dbraw/zinc/19/45/26/538194526.db2.gz FPLPVIPCGOIOKS-YRNVUSSQSA-N 1 0 196.597 2.786 50 30 AFEARO N#[N+]N=C(NO)c1cccc(Cl)c1 306741144 538309453 /nfs/dbraw/zinc/30/94/53/538309453.db2.gz UJAWYDOQOQQYDV-YRNVUSSQSA-N 1 0 196.597 2.786 50 30 AFEARO N#[N+]N=C(NO)c1ccccc1Cl 306834656 538311547 /nfs/dbraw/zinc/31/15/47/538311547.db2.gz RQCDJYJBEXLGJW-YRNVUSSQSA-N 1 0 196.597 2.786 50 30 AFEARO C[N@H+](CC#CC1CC1)C1CCCCC1 15635858 674078692 /nfs/dbraw/zinc/07/86/92/674078692.db2.gz AVTODHVPXXEXIF-UHFFFAOYSA-N 1 0 191.318 2.664 50 30 AFEARO C#CC1CC[NH+](Cc2ccccc2)CC1 137938544 486946504 /nfs/dbraw/zinc/94/65/04/486946504.db2.gz TWTPXXZOWHPMKC-UHFFFAOYSA-N 1 0 199.297 2.532 50 30 AFEARO