smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C=CCC(C[NH3+])(CC=C)CC=C 34867423 537792372 /nfs/dbraw/zinc/79/23/72/537792372.db2.gz RXULCVSKHAEYOC-UHFFFAOYSA-N 1 0 165.280 2.660 40 30 AFEBRO CCCCCCC[NH+](C)C 2038984 342968562 /nfs/dbraw/zinc/96/85/62/342968562.db2.gz LSICDRUYCNGRIF-UHFFFAOYSA-N 1 0 143.274 2.518 40 30 AFEBRO C#CC1([NH+]2CCCCC2)CCCCC1 1737462 166015312 /nfs/dbraw/zinc/01/53/12/166015312.db2.gz BICZRLVUNMLWKJ-UHFFFAOYSA-N 1 0 191.318 2.808 40 30 AFEBRO C#CCCCCCCC[NH+](C)C 5524861 166016546 /nfs/dbraw/zinc/01/65/46/166016546.db2.gz DNROJSCRPWVFSA-UHFFFAOYSA-N 1 0 167.296 2.522 40 30 AFEBRO C#CC[NH2+][C@@H](C)c1ccc(Cl)cc1 19875448 166024147 /nfs/dbraw/zinc/02/41/47/166024147.db2.gz AHDDVRWJMLWUQM-VIFPVBQESA-N 1 0 193.677 2.624 40 30 AFEBRO C#CC[NH2+][C@@H](C)c1ccccc1Cl 19875450 166025037 /nfs/dbraw/zinc/02/50/37/166025037.db2.gz ZWJHIVHEGFFUCO-VIFPVBQESA-N 1 0 193.677 2.624 40 30 AFEBRO C#CC[NH2+][C@@H](C)c1cccc(Cl)c1 19875645 166025468 /nfs/dbraw/zinc/02/54/68/166025468.db2.gz GEBFAFCHVWEUFG-VIFPVBQESA-N 1 0 193.677 2.624 40 30 AFEBRO C#CC[NH2+][C@H](C)c1ccccc1Cl 19875449 166026536 /nfs/dbraw/zinc/02/65/36/166026536.db2.gz ZWJHIVHEGFFUCO-SECBINFHSA-N 1 0 193.677 2.624 40 30 AFEBRO C#CC[NH2+][C@H](C)c1ccc(Cl)cc1 19875447 166027216 /nfs/dbraw/zinc/02/72/16/166027216.db2.gz AHDDVRWJMLWUQM-SECBINFHSA-N 1 0 193.677 2.624 40 30 AFEBRO C#CC[NH2+][C@H](C)c1cccc(Cl)c1 19875644 166027534 /nfs/dbraw/zinc/02/75/34/166027534.db2.gz GEBFAFCHVWEUFG-SECBINFHSA-N 1 0 193.677 2.624 40 30 AFEBRO C#C[C@H](C[C@@H](C)CC(C)(C)C)[NH2+]C 1693465 166039216 /nfs/dbraw/zinc/03/92/16/166039216.db2.gz ADWZMUVGRLHOTD-GHMZBOCLSA-N 1 0 181.323 2.670 40 30 AFEBRO C#C[C@H](C[C@H](C)CC(C)(C)C)[NH2+]C 1693464 166039850 /nfs/dbraw/zinc/03/98/50/166039850.db2.gz ADWZMUVGRLHOTD-WDEREUQCSA-N 1 0 181.323 2.670 40 30 AFEBRO C#C[C@H]([NH+](C)C)C(C)(C)CCCC 31613480 166040026 /nfs/dbraw/zinc/04/00/26/166040026.db2.gz WCBDMDRUNWLPET-NSHDSACASA-N 1 0 181.323 2.766 40 30 AFEBRO C/C(=[NH+]/C(C)(C)C)N1CCCCC1 104210252 166050521 /nfs/dbraw/zinc/05/05/21/166050521.db2.gz AJESXMULDQPRCW-BENRWUELSA-N 1 0 182.311 2.689 40 30 AFEBRO C/C(=[NH+]/C(C)C)c1ccccc1 100086633 166052225 /nfs/dbraw/zinc/05/22/25/166052225.db2.gz AOXHWCPOATWTDN-BENRWUELSA-N 1 0 161.248 2.904 40 30 AFEBRO C/C(=[NH+]\C(C)(C)C)N1CCCCC1 17122836 166053364 /nfs/dbraw/zinc/05/33/64/166053364.db2.gz AJESXMULDQPRCW-ZRDIBKRKSA-N 1 0 182.311 2.689 40 30 AFEBRO C/C(=N\CC1CC1)c1ccccc1O 5177812 166054268 /nfs/dbraw/zinc/05/42/68/166054268.db2.gz UDOJKMLYRLAUPE-UKTHLTGXSA-N 1 0 189.258 2.611 40 30 AFEBRO CC(Nc1ccccc1)=[NH+]C(C)C 17122785 166056217 /nfs/dbraw/zinc/05/62/17/166056217.db2.gz DFSSEWRTOAXOFX-UHFFFAOYSA-N 1 0 176.263 2.735 40 30 AFEBRO C=C(C)C[NH2+][C@@H](C)[C@H](C)CC 51753458 166121810 /nfs/dbraw/zinc/12/18/10/166121810.db2.gz JVPDHFKCCDSVLI-ZJUUUORDSA-N 1 0 155.285 2.587 40 30 AFEBRO C=C(C)C[NH2+][C@H](C)[C@H](C)CC 51753454 166122433 /nfs/dbraw/zinc/12/24/33/166122433.db2.gz JVPDHFKCCDSVLI-NXEZZACHSA-N 1 0 155.285 2.587 40 30 AFEBRO C=C(C)C[NH2+][C@H](C)[C@@H](C)CC 51753456 166122521 /nfs/dbraw/zinc/12/25/21/166122521.db2.gz JVPDHFKCCDSVLI-VHSXEESVSA-N 1 0 155.285 2.587 40 30 AFEBRO C=C(C)C[NH2+][C@@H](C)[C@@H](C)CC 51753459 166122612 /nfs/dbraw/zinc/12/26/12/166122612.db2.gz JVPDHFKCCDSVLI-UWVGGRQHSA-N 1 0 155.285 2.587 40 30 AFEBRO C=C(C)C[NH2+][C@@H]1CCCC[C@@H]1C 41582423 166122844 /nfs/dbraw/zinc/12/28/44/166122844.db2.gz HDWITHZTHXETEU-WDEREUQCSA-N 1 0 167.296 2.731 40 30 AFEBRO C=C(C)C[NH2+][C@H](C)c1ccc(C)o1 49900490 166122977 /nfs/dbraw/zinc/12/29/77/166122977.db2.gz ISMYLEMAHQGEJY-SNVBAGLBSA-N 1 0 179.263 2.815 40 30 AFEBRO C=C(C)C[NH2+][C@@H](C)c1ccc(C)o1 49900491 166123175 /nfs/dbraw/zinc/12/31/75/166123175.db2.gz ISMYLEMAHQGEJY-JTQLQIEISA-N 1 0 179.263 2.815 40 30 AFEBRO C=C(C)C[NH2+][C@H]1CCCC[C@@H]1C 41582421 166123250 /nfs/dbraw/zinc/12/32/50/166123250.db2.gz HDWITHZTHXETEU-QWRGUYRKSA-N 1 0 167.296 2.731 40 30 AFEBRO C=C(C)C[NH2+][C@@H](C)c1ccccc1 41582298 166123453 /nfs/dbraw/zinc/12/34/53/166123453.db2.gz RFCBRLQSZIUFCG-NSHDSACASA-N 1 0 175.275 2.913 40 30 AFEBRO C=C(C)C[NH2+][C@@H]1CCCC[C@H]1C 41582422 166123610 /nfs/dbraw/zinc/12/36/10/166123610.db2.gz HDWITHZTHXETEU-GHMZBOCLSA-N 1 0 167.296 2.731 40 30 AFEBRO C=C(C)C[NH2+][C@H]1CCCC[C@H]1C 41582420 166123683 /nfs/dbraw/zinc/12/36/83/166123683.db2.gz HDWITHZTHXETEU-MNOVXSKESA-N 1 0 167.296 2.731 40 30 AFEBRO C=C(C)C[NH2+][C@H](C)c1ccccc1 41582299 166123771 /nfs/dbraw/zinc/12/37/71/166123771.db2.gz RFCBRLQSZIUFCG-LLVKDONJSA-N 1 0 175.275 2.913 40 30 AFEBRO C=C(CC[NH+](C)C)c1ccccc1 39326105 166134142 /nfs/dbraw/zinc/13/41/42/166134142.db2.gz BHNRHKCRCPZZFP-UHFFFAOYSA-N 1 0 175.275 2.652 40 30 AFEBRO C=C(c1ccccc1)[C@H]1CCC[NH2+]C1 72208083 166138840 /nfs/dbraw/zinc/13/88/40/166138840.db2.gz CXLSCLSPJRRZSP-ZDUSSCGKSA-N 1 0 187.286 2.699 40 30 AFEBRO C=C/C(=[NH+]\C(C)(C)C)N(CC)CC 104241667 166139208 /nfs/dbraw/zinc/13/92/08/166139208.db2.gz NVUYUGVOJADGGA-ZRDIBKRKSA-N 1 0 182.311 2.711 40 30 AFEBRO C=C(c1ccccc1)[C@@H]1CCCC[NH2+]1 72208030 166139312 /nfs/dbraw/zinc/13/93/12/166139312.db2.gz QZWCDANREZAIEK-ZDUSSCGKSA-N 1 0 187.286 2.842 40 30 AFEBRO C=C(c1ccccc1)C1CC[NH2+]CC1 72208116 166139785 /nfs/dbraw/zinc/13/97/85/166139785.db2.gz IKADWBBHRGLHRM-UHFFFAOYSA-N 1 0 187.286 2.699 40 30 AFEBRO C=C(c1ccccc1)[C@H]1CCCC[NH2+]1 72208031 166140283 /nfs/dbraw/zinc/14/02/83/166140283.db2.gz QZWCDANREZAIEK-CYBMUJFWSA-N 1 0 187.286 2.842 40 30 AFEBRO C=C(c1ccccc1)[C@@H]([NH3+])C(C)C 72207933 166140324 /nfs/dbraw/zinc/14/03/24/166140324.db2.gz AFNSEXXQHUANGX-LBPRGKRZSA-N 1 0 175.275 2.683 40 30 AFEBRO C=C(c1ccccc1)[C@H]([NH3+])C(C)C 72207934 166140362 /nfs/dbraw/zinc/14/03/62/166140362.db2.gz AFNSEXXQHUANGX-GFCCVEGCSA-N 1 0 175.275 2.683 40 30 AFEBRO C=C/C(NC(C)C)=[NH+]\c1ccccc1 17123035 166140484 /nfs/dbraw/zinc/14/04/84/166140484.db2.gz NIRKTSQTJKFYMM-UHFFFAOYSA-N 1 0 188.274 2.901 40 30 AFEBRO C=C(c1ccccc1)[C@@H]1CCC[NH2+]C1 72208082 166140636 /nfs/dbraw/zinc/14/06/36/166140636.db2.gz CXLSCLSPJRRZSP-CYBMUJFWSA-N 1 0 187.286 2.699 40 30 AFEBRO C=C/C(=[NH+]/C(C)(C)C)N(CC)CC 104241662 166140660 /nfs/dbraw/zinc/14/06/60/166140660.db2.gz NVUYUGVOJADGGA-BENRWUELSA-N 1 0 182.311 2.711 40 30 AFEBRO C=C1CC[N+]2(CC(C)C)CCC[C@H]12 1748940 166146066 /nfs/dbraw/zinc/14/60/66/166146066.db2.gz RRYTXTXVEOAGSS-PZORYLMUSA-N 1 0 180.315 2.582 40 30 AFEBRO C=C1CC[N+]2(CCCC)CCC[C@@H]12 1752844 166146158 /nfs/dbraw/zinc/14/61/58/166146158.db2.gz IKQDLABLZKCHCM-UEWDXFNNSA-N 1 0 180.315 2.726 40 30 AFEBRO C=C1CC[N+]2(CCCC)CCC[C@H]12 1752846 166146380 /nfs/dbraw/zinc/14/63/80/166146380.db2.gz IKQDLABLZKCHCM-PZORYLMUSA-N 1 0 180.315 2.726 40 30 AFEBRO C=C1CC[N+]2(CC(C)C)CCC[C@@H]12 1748938 166147267 /nfs/dbraw/zinc/14/72/67/166147267.db2.gz RRYTXTXVEOAGSS-UEWDXFNNSA-N 1 0 180.315 2.582 40 30 AFEBRO C=CCC[NH2+][C@@H](C)c1ccccc1 5527896 166166750 /nfs/dbraw/zinc/16/67/50/166166750.db2.gz BXQDWPXPKVWDGU-NSHDSACASA-N 1 0 175.275 2.913 40 30 AFEBRO C=CCC[NH2+][C@H](C)c1ccccc1 5528978 166168011 /nfs/dbraw/zinc/16/80/11/166168011.db2.gz BXQDWPXPKVWDGU-LLVKDONJSA-N 1 0 175.275 2.913 40 30 AFEBRO C=CCCC[NH2+]Cc1ccccc1 5631187 166168452 /nfs/dbraw/zinc/16/84/52/166168452.db2.gz LSIHVRMYKSMLRY-UHFFFAOYSA-N 1 0 175.275 2.742 40 30 AFEBRO C=CC[NH+](CC=C)Cc1ccccc1 5283053 166175110 /nfs/dbraw/zinc/17/51/10/166175110.db2.gz LAVWIZQBXPOEEM-UHFFFAOYSA-N 1 0 187.286 2.861 40 30 AFEBRO C=CC[NH2+]C/C(C)=C/c1ccccc1 71976843 166185347 /nfs/dbraw/zinc/18/53/47/166185347.db2.gz XMNPHKNKYFDTGJ-ZRDIBKRKSA-N 1 0 187.286 2.866 40 30 AFEBRO C=CC[NH2+]C[C@H]1C[C@@H]1c1ccccc1 85395403 166187683 /nfs/dbraw/zinc/18/76/83/166187683.db2.gz RXNUPWSFMZKVQY-CHWSQXEVSA-N 1 0 187.286 2.566 40 30 AFEBRO C=CC[NH2+]C[C@@H]1C[C@@H]1c1ccccc1 85395400 166188120 /nfs/dbraw/zinc/18/81/20/166188120.db2.gz RXNUPWSFMZKVQY-QWHCGFSZSA-N 1 0 187.286 2.566 40 30 AFEBRO C=CC[NH2+]CC[C@@H](C)c1ccccc1 43532505 166188255 /nfs/dbraw/zinc/18/82/55/166188255.db2.gz QCHJBYBJXKOSQF-GFCCVEGCSA-N 1 0 189.302 2.956 40 30 AFEBRO C=CC[NH2+]CC[C@H](C)c1ccccc1 43532503 166188322 /nfs/dbraw/zinc/18/83/22/166188322.db2.gz QCHJBYBJXKOSQF-LBPRGKRZSA-N 1 0 189.302 2.956 40 30 AFEBRO C=CC[NH2+]Cc1cccc(Cl)c1 6855919 166188547 /nfs/dbraw/zinc/18/85/47/166188547.db2.gz MVRHDCCHFXHBFD-UHFFFAOYSA-N 1 0 181.666 2.616 40 30 AFEBRO C=CC[NH2+]C[C@@H]1C[C@H]1c1ccccc1 85395409 166188593 /nfs/dbraw/zinc/18/85/93/166188593.db2.gz RXNUPWSFMZKVQY-STQMWFEESA-N 1 0 187.286 2.566 40 30 AFEBRO C=CC[NH2+]C[C@H]1C[C@H]1c1ccccc1 85395413 166188715 /nfs/dbraw/zinc/18/87/15/166188715.db2.gz RXNUPWSFMZKVQY-OLZOCXBDSA-N 1 0 187.286 2.566 40 30 AFEBRO C=CC[C@@H]([NH3+])c1cc(F)ccc1C 52139170 166200404 /nfs/dbraw/zinc/20/04/04/166200404.db2.gz IPSLBJMUWWMLPU-LLVKDONJSA-N 1 0 179.238 2.710 40 30 AFEBRO C=CC[C@@H]1C=CC[C@@H](CC=C)[N+]1(C)C 1446475 166200633 /nfs/dbraw/zinc/20/06/33/166200633.db2.gz IAZILPDUJDGUJD-CHWSQXEVSA-N 1 0 192.326 2.912 40 30 AFEBRO C=CC[C@H]([NH3+])c1cc(F)ccc1C 52139173 166203820 /nfs/dbraw/zinc/20/38/20/166203820.db2.gz IPSLBJMUWWMLPU-NSHDSACASA-N 1 0 179.238 2.710 40 30 AFEBRO C=CC[C@H]1C=CC[C@@H](CC=C)[N+]1(C)C 4320776 166204721 /nfs/dbraw/zinc/20/47/21/166204721.db2.gz IAZILPDUJDGUJD-QWHCGFSZSA-N 1 0 192.326 2.912 40 30 AFEBRO C=CC[C@H]1CC=C[C@@H](CC=C)[N+]1(C)C 4320778 166205436 /nfs/dbraw/zinc/20/54/36/166205436.db2.gz IAZILPDUJDGUJD-OLZOCXBDSA-N 1 0 192.326 2.912 40 30 AFEBRO C=CC[N+](CC=C)(CC=C)CC=C 1689549 166206456 /nfs/dbraw/zinc/20/64/56/166206456.db2.gz SAJMIAZRBZSBQM-UHFFFAOYSA-N 1 0 178.299 2.547 40 30 AFEBRO C=CC[n+]1c(C)sc2ccccc21 6068583 166206531 /nfs/dbraw/zinc/20/65/31/166206531.db2.gz VQNXSHSCOIBRJC-UHFFFAOYSA-N 1 0 190.291 2.683 40 30 AFEBRO C=CC[n+]1ccc2ccccc2c1C 4853225 166206815 /nfs/dbraw/zinc/20/68/15/166206815.db2.gz TWEUAYFHZFQXNT-UHFFFAOYSA-N 1 0 184.262 2.622 40 30 AFEBRO C=CC[n+]1c(C)ccc2ccccc21 1661508 166206925 /nfs/dbraw/zinc/20/69/25/166206925.db2.gz WAANCHAWBDOMDG-UHFFFAOYSA-N 1 0 184.262 2.622 40 30 AFEBRO C=C[C@@H]([NH3+])[Si](CC)(CC)CC 195759056 166215099 /nfs/dbraw/zinc/21/50/99/166215099.db2.gz WVYIZNXWTQCZTI-VIFPVBQESA-N 1 0 171.360 2.547 40 30 AFEBRO C=C[C@H](C)C1([C@H](C)C=C)CCC[NH2+]1 12284800 166217923 /nfs/dbraw/zinc/21/79/23/166217923.db2.gz YDPYYBBFZHBWCS-FOSCPWQOSA-N 1 0 179.307 2.753 40 30 AFEBRO C=C[C@H]([NH3+])[Si](CC)(CC)CC 195759057 166219803 /nfs/dbraw/zinc/21/98/03/166219803.db2.gz WVYIZNXWTQCZTI-SECBINFHSA-N 1 0 171.360 2.547 40 30 AFEBRO CC(C)(C)/N=C/C#C[Si](C)(C)C 195798111 166342834 /nfs/dbraw/zinc/34/28/34/166342834.db2.gz WIDIIOWBVYHKRT-DHZHZOJOSA-N 1 0 181.355 2.737 40 30 AFEBRO CC(C)(C)/N=C\C#Cc1ccccc1 5379461 166342911 /nfs/dbraw/zinc/34/29/11/166342911.db2.gz QXJNKOSIRUHXRU-KAMYIIQDSA-N 1 0 185.270 2.907 40 30 AFEBRO CC/C(=N/[N+](C)(C)C)c1ccccc1 5963471 166656215 /nfs/dbraw/zinc/65/62/15/166656215.db2.gz DXEAOCQFJGXCRN-SEYXRHQNSA-N 1 0 191.298 2.507 40 30 AFEBRO CS/C(C)=[N+](\C)c1ccccc1 16137297 168297039 /nfs/dbraw/zinc/29/70/39/168297039.db2.gz DVKYOPZOUTYATR-PKNBQFBNSA-N 1 0 180.296 2.742 40 30 AFEBRO C[C@@H](CC[NH2+]CCC#N)CC(C)(C)C 1687205 168339965 /nfs/dbraw/zinc/33/99/65/168339965.db2.gz GSPJSOVZKKTUKP-NSHDSACASA-N 1 0 196.338 2.952 40 30 AFEBRO CCCCCCCCN[N+](C)=O 1715986 171001242 /nfs/dbraw/zinc/00/12/42/171001242.db2.gz PTJKOGLRCNFJPB-KHPPLWFESA-N 1 0 172.272 2.939 40 30 AFEBRO CC(C)=C/C=[NH+]/C(C)(C)C 2511784 171006202 /nfs/dbraw/zinc/00/62/02/171006202.db2.gz HIHMHYBKULSPML-JXMROGBWSA-N 1 0 139.242 2.822 40 30 AFEBRO CCC/[NH+]=C(\C)c1ccccc1 4262806 171012109 /nfs/dbraw/zinc/01/21/09/171012109.db2.gz GHGJQFURKUFFGL-ZRDIBKRKSA-N 1 0 161.248 2.906 40 30 AFEBRO C[S+](C)C12CC3CC(CC(C3)C1)C2 5217799 171016244 /nfs/dbraw/zinc/01/62/44/171016244.db2.gz TXXGWGNBQZFMBL-UHFFFAOYSA-N 1 0 197.367 2.833 40 30 AFEBRO C[S+](C)c1ccc(Cl)cc1 5640958 171017663 /nfs/dbraw/zinc/01/76/63/171017663.db2.gz IPNDUUNGLYGEFM-UHFFFAOYSA-N 1 0 173.688 2.577 40 30 AFEBRO CCCCCCCC[NH+]1CCOCC1 59663541 171101748 /nfs/dbraw/zinc/10/17/48/171101748.db2.gz NMLNNXGEQCSYGQ-UHFFFAOYSA-N 1 0 199.338 2.679 40 30 AFEBRO CCCCCCCC[NH2+]CC 100031782 171143359 /nfs/dbraw/zinc/14/33/59/171143359.db2.gz SDQCOADWEMMSGK-UHFFFAOYSA-N 1 0 157.301 2.956 40 30 AFEBRO CCCCCCCC[NH2+]CCOC 100030561 171143436 /nfs/dbraw/zinc/14/34/36/171143436.db2.gz DLSIXUMZNNBNFH-UHFFFAOYSA-N 1 0 187.327 2.583 40 30 AFEBRO CCCCCCCC(=O)CC[NH+](C)C 100933439 171162752 /nfs/dbraw/zinc/16/27/52/171162752.db2.gz ZMDFUADJORWCDF-UHFFFAOYSA-N 1 0 199.338 2.868 40 30 AFEBRO CCCCCCCCCCNC(N)=[NH2+] 1670232 171162825 /nfs/dbraw/zinc/16/28/25/171162825.db2.gz UUKBYINNKKOHPH-UHFFFAOYSA-N 1 0 199.342 2.610 40 30 in-vitro AFEBRO C#C[C@@H](C[C@H](C)CC(C)(C)C)[NH2+]C 1693466 171163021 /nfs/dbraw/zinc/16/30/21/171163021.db2.gz ADWZMUVGRLHOTD-QWRGUYRKSA-N 1 0 181.323 2.670 40 30 AFEBRO C#C[C@@H](C[C@@H](C)CC(C)(C)C)[NH2+]C 1693467 171163224 /nfs/dbraw/zinc/16/32/24/171163224.db2.gz ADWZMUVGRLHOTD-MNOVXSKESA-N 1 0 181.323 2.670 40 30 AFEBRO C=CCCC/C=C/C[NH2+]CCC 5431007 171165056 /nfs/dbraw/zinc/16/50/56/171165056.db2.gz GDGPVYPKXLFUAR-CMDGGOBGSA-N 1 0 167.296 2.899 40 30 AFEBRO C=CCCC/C=C/C[NH+]1CCCC1 5377209 171204732 /nfs/dbraw/zinc/20/47/32/171204732.db2.gz BHPAJQFGKLIYBS-VOTSOKGWSA-N 1 0 179.307 2.995 40 30 AFEBRO CCSC#C[N+](CC)(CC)CC 5715593 171205421 /nfs/dbraw/zinc/20/54/21/171205421.db2.gz LMIMACQCQHLFLN-UHFFFAOYSA-N 1 0 186.344 2.534 40 30 AFEBRO C#C[C@@H]([NH+](C)C)C(C)(C)CCCC 31613476 171211994 /nfs/dbraw/zinc/21/19/94/171211994.db2.gz WCBDMDRUNWLPET-LLVKDONJSA-N 1 0 181.323 2.766 40 30 AFEBRO CCC/N=C(C)\C(C)=N\CCC 104260550 204020530 /nfs/dbraw/zinc/02/05/30/204020530.db2.gz NUNHRUFFBWSJKW-DSOJMZEYSA-N 1 0 168.284 2.728 40 30 AFEBRO CCC/N=C(C)/C(C)=N/CCC 104260556 204020557 /nfs/dbraw/zinc/02/05/57/204020557.db2.gz NUNHRUFFBWSJKW-WGDLNXRISA-N 1 0 168.284 2.728 40 30 AFEBRO CC(C)[NH2+]CC=C=Nc1ccccc1 1686951 342958465 /nfs/dbraw/zinc/95/84/65/342958465.db2.gz VBQHFYKNSLUEFE-UHFFFAOYSA-N 1 0 188.274 2.542 40 30 AFEBRO CCCCC#CC[NH+](CC)CC 2022361 342967157 /nfs/dbraw/zinc/96/71/57/342967157.db2.gz OMWGPHFXSKPENS-UHFFFAOYSA-N 1 0 167.296 2.522 40 30 AFEBRO CCCCCC#CC[NH+](CC)CC 2022365 342967284 /nfs/dbraw/zinc/96/72/84/342967284.db2.gz XYVHZKNNMVFQTR-UHFFFAOYSA-N 1 0 181.323 2.912 40 30 AFEBRO CCCCCCCSC(N)=[NH2+] 2043237 342969031 /nfs/dbraw/zinc/96/90/31/342969031.db2.gz HCNAJTACWLAWAR-UHFFFAOYSA-N 1 0 174.313 2.583 40 30 AFEBRO CCc1cccc(NC2=[NH+]CCC2)c1 2638102 342979638 /nfs/dbraw/zinc/97/96/38/342979638.db2.gz QAUPAHYLZMBXGZ-UHFFFAOYSA-N 1 0 188.274 2.662 40 30 AFEBRO CC/C(=N\[N+](C)(C)C)c1ccccc1 4984523 342997531 /nfs/dbraw/zinc/99/75/31/342997531.db2.gz DXEAOCQFJGXCRN-OUKQBFOZSA-N 1 0 191.298 2.507 40 30 AFEBRO CCCCC(=O)/C=C/C[NH+](CC)CC 6273161 343013729 /nfs/dbraw/zinc/01/37/29/343013729.db2.gz OHOBZWOOJZOGKC-CSKARUKUSA-N 1 0 197.322 2.644 40 30 AFEBRO C[C@H](CC[NH2+]CCC#N)CC(C)(C)C 16892460 343044603 /nfs/dbraw/zinc/04/46/03/343044603.db2.gz GSPJSOVZKKTUKP-LLVKDONJSA-N 1 0 196.338 2.952 40 30 AFEBRO Cc1cc(C)c(/[NH+]=C/N(C)C)c(C)c1 17917423 343047448 /nfs/dbraw/zinc/04/74/48/343047448.db2.gz KKEQDORUHMADQW-MDWZMJQESA-N 1 0 190.290 2.833 40 30 AFEBRO CN(C)/C=[NH+]/c1cccc(Cl)c1 18142031 343047737 /nfs/dbraw/zinc/04/77/37/343047737.db2.gz BZBSXSKRUISGJM-YRNVUSSQSA-N 1 0 182.654 2.561 40 30 AFEBRO CN(C)/C=[NH+]/c1ccc(Cl)cc1 17994715 343047965 /nfs/dbraw/zinc/04/79/65/343047965.db2.gz ZPTXBCJETBDOAT-YRNVUSSQSA-N 1 0 182.654 2.561 40 30 AFEBRO CC[P+](C)(C)c1ccccc1 73310756 343570921 /nfs/dbraw/zinc/57/09/21/343570921.db2.gz NLEQFCWFAXXUGP-UHFFFAOYSA-N 1 0 167.212 2.609 40 30 AFEBRO CCCCCCCC(=[NH2+])OC 97978859 343704026 /nfs/dbraw/zinc/70/40/26/343704026.db2.gz KDRRLFSYTILGHK-UHFFFAOYSA-N 1 0 157.257 2.971 40 30 in-vitro AFEBRO CCC/C=[NH+]\CCCC 100316160 343715353 /nfs/dbraw/zinc/71/53/53/343715353.db2.gz GMYLJUMIAPOWOO-CLFYSBASSA-N 1 0 127.231 2.657 40 30 AFEBRO Cc1cc(C)c(/[NH+]=C\N(C)C)c(C)c1 104150878 343729349 /nfs/dbraw/zinc/72/93/49/343729349.db2.gz KKEQDORUHMADQW-JYRVWZFOSA-N 1 0 190.290 2.833 40 30 AFEBRO CN(C)/C=[NH+]\c1cccc(Cl)c1 104392394 343731458 /nfs/dbraw/zinc/73/14/58/343731458.db2.gz BZBSXSKRUISGJM-XFFZJAGNSA-N 1 0 182.654 2.561 40 30 AFEBRO C#Cc1ccc(C2([NH3+])CCCCC2)cc1 238563457 344813415 /nfs/dbraw/zinc/81/34/15/344813415.db2.gz OOVQBNWTIUZDJP-UHFFFAOYSA-N 1 0 199.297 2.786 40 30 AFEBRO CC(C)=C/C=[NH+]\C(C)(C)C 256652380 344940840 /nfs/dbraw/zinc/94/08/40/344940840.db2.gz HIHMHYBKULSPML-YFHOEESVSA-N 1 0 139.242 2.822 40 30 AFEBRO CC(C)CCNC1=[NH+]CCCCC1 2641796 351314154 /nfs/dbraw/zinc/31/41/54/351314154.db2.gz OJWZAOXLFBPMQM-UHFFFAOYSA-N 1 0 182.311 2.595 40 30 AFEBRO CC(C)(C)C#C/C=[NH+]\C(C)(C)C 5379465 351342498 /nfs/dbraw/zinc/34/24/98/351342498.db2.gz PGWCOAAEHBPBIR-XFXZXTDPSA-N 1 0 165.280 2.905 40 30 AFEBRO C(=[NH+]/C1CC1)\c1ccc2cc[nH]c2c1 78575627 351627490 /nfs/dbraw/zinc/62/74/90/351627490.db2.gz ZNZGCIAHSXIOLA-RIYZIHGNSA-N 1 0 184.242 2.749 40 30 AFEBRO C=C[C@H]([NH3+])c1cccc(Cl)c1 83119905 351643236 /nfs/dbraw/zinc/64/32/36/351643236.db2.gz SOPUHYOEFODYNT-VIFPVBQESA-N 1 0 167.639 2.526 40 30 AFEBRO C=C[C@@H]([NH3+])c1cccc(Cl)c1 83119906 351643616 /nfs/dbraw/zinc/64/36/16/351643616.db2.gz SOPUHYOEFODYNT-SECBINFHSA-N 1 0 167.639 2.526 40 30 AFEBRO C#CC[NH2+]CCCCCCCC 101761288 351706298 /nfs/dbraw/zinc/70/62/98/351706298.db2.gz XBOIFYIOEHOMBU-UHFFFAOYSA-N 1 0 167.296 2.570 40 30 AFEBRO C=C[C@@H]([NH3+])c1ccccc1Cl 83119900 519296250 /nfs/dbraw/zinc/29/62/50/519296250.db2.gz JIYBBMVKDVQYPK-SECBINFHSA-N 1 0 167.639 2.526 40 30 AFEBRO C=C[C@@H]([NH3+])c1ccc(Cl)cc1 83119924 519296595 /nfs/dbraw/zinc/29/65/95/519296595.db2.gz BAXCOGNBMXIYCR-SECBINFHSA-N 1 0 167.639 2.526 40 30 AFEBRO C=C[C@H]([NH3+])c1ccc(Cl)cc1 83119923 519300193 /nfs/dbraw/zinc/30/01/93/519300193.db2.gz BAXCOGNBMXIYCR-VIFPVBQESA-N 1 0 167.639 2.526 40 30 AFEBRO C=C[C@H]([NH3+])c1ccccc1Cl 83119899 519300762 /nfs/dbraw/zinc/30/07/62/519300762.db2.gz JIYBBMVKDVQYPK-VIFPVBQESA-N 1 0 167.639 2.526 40 30 AFEBRO CCCCCC(C)(C)[NH2+]CCC#N 228946292 519944288 /nfs/dbraw/zinc/94/42/88/519944288.db2.gz FZINIGKYNKLRJO-UHFFFAOYSA-N 1 0 182.311 2.849 40 30 AFEBRO CCCCCCCCN[N+](C)=O 104152437 519970160 /nfs/dbraw/zinc/97/01/60/519970160.db2.gz PTJKOGLRCNFJPB-ZHACJKMWSA-N 1 0 172.272 2.939 40 30 AFEBRO C=CCCCCCC[NH2+]C1CSC1 308351026 629860731 /nfs/dbraw/zinc/86/07/31/629860731.db2.gz YGMUYIWCLQABNM-UHFFFAOYSA-N 1 0 199.363 2.828 40 30 AFEBRO