smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name ON=Cc1ccc2[nH+]ccn2c1 686252052 574003849 /nfs/dbraw/zinc/00/38/49/574003849.db2.gz CCKHIVICLNQTGL-UHFFFAOYSA-N 1 2 161.164 1.142 40 30 ADEBLO C=CCC[NH2+][C@H](C)C(=O)OCC 70591967 571673834 /nfs/dbraw/zinc/67/38/34/571673834.db2.gz RLBDJPSFODKHAO-MRVPVSSYSA-N 1 2 171.240 1.104 40 30 ADEBLO C=CCC[NH2+][C@@H](C)C(=O)OCC 70591968 571675020 /nfs/dbraw/zinc/67/50/20/571675020.db2.gz RLBDJPSFODKHAO-QMMMGPOBSA-N 1 2 171.240 1.104 40 30 ADEBLO CCN(/C(N)=[NH+]/O)c1cccc(C)c1 52834001 572401124 /nfs/dbraw/zinc/40/11/24/572401124.db2.gz JTIVIOVSZZZCLW-UHFFFAOYSA-N 1 2 193.250 1.525 40 30 ADEBLO C[C@H]1CCC[C@H](/C(N)=[NH+]/O)C1 44977522 572498320 /nfs/dbraw/zinc/49/83/20/572498320.db2.gz HGBVZSCQLWRSJX-BQBZGAKWSA-N 1 2 156.229 1.559 40 30 ADEBLO C[C@H]1CCC[C@@H](/C(N)=[NH+]/O)C1 44977528 572498579 /nfs/dbraw/zinc/49/85/79/572498579.db2.gz HGBVZSCQLWRSJX-NKWVEPMBSA-N 1 2 156.229 1.559 40 30 ADEBLO CC1CCC(/C(N)=[NH+]/O)CC1 44982898 572499285 /nfs/dbraw/zinc/49/92/85/572499285.db2.gz DMSJSHCPBMBZEW-UHFFFAOYSA-N 1 2 156.229 1.559 40 30 ADEBLO C[C@@H]1CCC[C@@H](/C(N)=[NH+]/O)C1 44977525 572499299 /nfs/dbraw/zinc/49/92/99/572499299.db2.gz HGBVZSCQLWRSJX-RNFRBKRXSA-N 1 2 156.229 1.559 40 30 ADEBLO C[C@@H]1CCC[C@H](/C(N)=[NH+]/O)C1 44977519 572501028 /nfs/dbraw/zinc/50/10/28/572501028.db2.gz HGBVZSCQLWRSJX-RQJHMYQMSA-N 1 2 156.229 1.559 40 30 ADEBLO CC(C)(C)C#CC/C=C/[NH3+] 104525853 572993786 /nfs/dbraw/zinc/99/37/86/572993786.db2.gz CNOYSOLCLRCUKT-SOFGYWHQSA-N 1 2 137.226 1.898 40 30 ADEBLO CCCCCC/C(N)=[NH+]/O 2580874 342978704 /nfs/dbraw/zinc/97/87/04/342978704.db2.gz MFARTVBWERMILW-UHFFFAOYSA-N 1 2 144.218 1.703 40 30 ADEBLO CCCC[N@H+](C)CC#N 19515190 343057044 /nfs/dbraw/zinc/05/70/44/343057044.db2.gz AYIYDBTYVKGXAE-UHFFFAOYSA-N 1 2 126.203 1.242 40 30 ADEBLO CCCC[N@@H+](C)CC#N 19515190 343057046 /nfs/dbraw/zinc/05/70/46/343057046.db2.gz AYIYDBTYVKGXAE-UHFFFAOYSA-N 1 2 126.203 1.242 40 30 ADEBLO Cc1cccc([C@H]([NH3+])C#N)c1 19987520 343065753 /nfs/dbraw/zinc/06/57/53/343065753.db2.gz GWPNXZDGXDSYHI-SECBINFHSA-N 1 2 146.193 1.518 40 30 ADEBLO CCCC[C@H](C#N)[NH2+]C 34627042 343124089 /nfs/dbraw/zinc/12/40/89/343124089.db2.gz AFXAKTZQAHUCTD-SSDOTTSWSA-N 1 2 126.203 1.288 40 30 ADEBLO CCCC[C@@H](C#N)[NH2+]C 34627041 343124091 /nfs/dbraw/zinc/12/40/91/343124091.db2.gz AFXAKTZQAHUCTD-ZETCQYMHSA-N 1 2 126.203 1.288 40 30 ADEBLO C#CC/[NH+]=C\c1ccccc1 100194262 166014667 /nfs/dbraw/zinc/01/46/67/166014667.db2.gz FEPOHBCBQQCLOF-LUAWRHEFSA-N 1 2 143.189 1.739 40 30 ADEBLO C#CC/[NH+]=C/c1ccccc1 18061018 166015466 /nfs/dbraw/zinc/01/54/66/166015466.db2.gz FEPOHBCBQQCLOF-PKNBQFBNSA-N 1 2 143.189 1.739 40 30 in-vitro ADEBLO C#CCCc1cn2ccccc2[nH+]1 80441480 166017616 /nfs/dbraw/zinc/01/76/16/166017616.db2.gz XEDDLBHWDAFYLO-UHFFFAOYSA-N 1 2 170.215 1.900 40 30 in-vitro ADEBLO C#CCNc1cc[nH+]c(CC)n1 96528746 166028446 /nfs/dbraw/zinc/02/84/46/166028446.db2.gz WJYQEOJREFCJLR-UHFFFAOYSA-N 1 2 161.208 1.084 40 30 ADEBLO C#Cc1ccc2[nH]c[nH+]c2c1 45238614 166042973 /nfs/dbraw/zinc/04/29/73/166042973.db2.gz WYWIKKGBVPHYFC-UHFFFAOYSA-N 1 2 142.161 1.544 40 30 ADEBLO C/C(CC(C)(C)[NH+]1CC1)=N/O 4775884 166056102 /nfs/dbraw/zinc/05/61/02/166056102.db2.gz BFYDBEQDXJFISH-CLFYSBASSA-N 1 2 156.229 1.321 40 30 ADEBLO C/C(CC(C)(C)[NH+]1CC1)=N\O 17380650 166056137 /nfs/dbraw/zinc/05/61/37/166056137.db2.gz BFYDBEQDXJFISH-VQHVLOKHSA-N 1 2 156.229 1.321 40 30 ADEBLO CC(N)=[NH+]Nc1ccccc1[N+](=O)[O-] 16137213 166058267 /nfs/dbraw/zinc/05/82/67/166058267.db2.gz AOMDONNGUOVTRJ-UHFFFAOYSA-N 1 2 194.194 1.299 40 30 ADEBLO C/C=N/N(C)C(=[NH2+])c1ccccc1 5371937 166069330 /nfs/dbraw/zinc/06/93/30/166069330.db2.gz PGUBGMHEBDTLQH-LHOWOOEJSA-N 1 2 175.235 1.949 40 30 ADEBLO C[N+](=O)C1C(=O)[C@@]2(C)CC[C@@H]1C2(C)C 4137178 166071298 /nfs/dbraw/zinc/07/12/98/166071298.db2.gz VCMGIVPDDMGHGE-MJBZXSOHSA-N 1 2 195.262 1.593 40 30 ADEBLO CN=C1NC(=[NH+]C)c2ccccc21 5517101 166071453 /nfs/dbraw/zinc/07/14/53/166071453.db2.gz MKEGGSPUFZABTB-UHFFFAOYSA-N 1 2 173.219 1.043 40 30 ADEBLO C[N+](=O)C1C(=O)[C@]2(C)CC[C@H]1C2(C)C 4137179 166072306 /nfs/dbraw/zinc/07/23/06/166072306.db2.gz VCMGIVPDDMGHGE-GEQGLWRUSA-N 1 2 195.262 1.593 40 30 ADEBLO C=C(Cl)CN([NH3+])CC(=C)Cl 19167173 166137950 /nfs/dbraw/zinc/13/79/50/166137950.db2.gz BIEPZQVMLPACJG-UHFFFAOYSA-N 1 2 181.066 1.667 40 30 ADEBLO C=CC[NH+](CC=C)CCC#N 20231296 166173635 /nfs/dbraw/zinc/17/36/35/166173635.db2.gz NZUQFSRBXYIJOR-UHFFFAOYSA-N 1 2 150.225 1.574 40 30 ADEBLO C=CCNc1cc[nH+]c(C)n1 39053675 166194710 /nfs/dbraw/zinc/19/47/10/166194710.db2.gz ZVNKKMKGKRQVJT-UHFFFAOYSA-N 1 2 149.197 1.383 40 30 ADEBLO C=CCOc1cc[nH+]cc1 15894714 166197187 /nfs/dbraw/zinc/19/71/87/166197187.db2.gz YQWDMKIKZNHLOU-UHFFFAOYSA-N 1 2 135.166 1.646 40 30 ADEBLO C=CCn1c[nH+]c(C)c1 1672433 166210083 /nfs/dbraw/zinc/21/00/83/166210083.db2.gz CCCXEUIYYWUDID-UHFFFAOYSA-N 1 2 122.171 1.378 40 30 ADEBLO C=C[C@@H](C)n1cc[nH+]c1 5503517 166212613 /nfs/dbraw/zinc/21/26/13/166212613.db2.gz PXCBDUXMKGCEOG-SSDOTTSWSA-N 1 2 122.171 1.630 40 30 ADEBLO C=C[C@H](C)n1cc[nH+]c1 13207550 166219746 /nfs/dbraw/zinc/21/97/46/166219746.db2.gz PXCBDUXMKGCEOG-ZETCQYMHSA-N 1 2 122.171 1.630 40 30 ADEBLO CC(C)[NH2+][C@@H](C#N)C(C)C 31769161 166547010 /nfs/dbraw/zinc/54/70/10/166547010.db2.gz UXLIUPIASIDEEY-QMMMGPOBSA-N 1 2 140.230 1.533 40 30 ADEBLO CC(C)[NH2+][C@H](C#N)C(C)C 31769162 166549629 /nfs/dbraw/zinc/54/96/29/166549629.db2.gz UXLIUPIASIDEEY-MRVPVSSYSA-N 1 2 140.230 1.533 40 30 ADEBLO CCCC[C@@H](C#N)[NH+](C)C 41053494 166913179 /nfs/dbraw/zinc/91/31/79/166913179.db2.gz RHOZWFJFSXGIKQ-QMMMGPOBSA-N 1 2 140.230 1.630 40 30 ADEBLO CCN(C)c1cc(C)c(/C=N/O)c[nH+]1 72223224 167148637 /nfs/dbraw/zinc/14/86/37/167148637.db2.gz FMDLBRNPZSGJCB-KPKJPENVSA-N 1 2 193.250 1.654 40 30 ADEBLO CCN(C)c1ccc(/C=N/O)c(C)[nH+]1 72224267 167150774 /nfs/dbraw/zinc/15/07/74/167150774.db2.gz MCAXEGIBTJOZJC-YRNVUSSQSA-N 1 2 193.250 1.654 40 30 ADEBLO CCN(C)c1[nH+]cc(/C=N/O)cc1C 72222188 167151459 /nfs/dbraw/zinc/15/14/59/167151459.db2.gz NAEVBELNCVZGOD-KPKJPENVSA-N 1 2 193.250 1.654 40 30 ADEBLO CC[NH+](CC)c1c(N)cc(C#N)n1C 225863802 167174272 /nfs/dbraw/zinc/17/42/72/167174272.db2.gz MODCCMWTKKUYBS-UHFFFAOYSA-N 1 2 192.266 1.325 40 30 ADEBLO CNc1cc(C)c(/C=N/O)c[nH+]1 72223046 168062884 /nfs/dbraw/zinc/06/28/84/168062884.db2.gz HBLNNYZWGMWNKU-VZUCSPMQSA-N 1 2 165.196 1.240 40 30 ADEBLO CNc1ccc(/C=N/O)c(C)[nH+]1 72224088 168065922 /nfs/dbraw/zinc/06/59/22/168065922.db2.gz YXDMOMGUSYMTDQ-BJMVGYQFSA-N 1 2 165.196 1.240 40 30 ADEBLO CNc1[nH+]cc(/C=N/O)cc1C 72222007 168072812 /nfs/dbraw/zinc/07/28/12/168072812.db2.gz KCZJFMVHUZWHIJ-VZUCSPMQSA-N 1 2 165.196 1.240 40 30 ADEBLO COc1ccc(C[C@@H]([NH3+])C#N)cc1 95096691 168250538 /nfs/dbraw/zinc/25/05/38/168250538.db2.gz BSNMVZHOFFKGHB-SECBINFHSA-N 1 2 176.219 1.089 40 30 ADEBLO COc1ccc(C[C@H]([NH3+])C#N)cc1F 95096686 168250562 /nfs/dbraw/zinc/25/05/62/168250562.db2.gz GDPJEVROZMCZAK-QMMMGPOBSA-N 1 2 194.209 1.228 40 30 ADEBLO COc1ccc(C[C@H]([NH3+])C#N)cc1 95096690 168250576 /nfs/dbraw/zinc/25/05/76/168250576.db2.gz BSNMVZHOFFKGHB-VIFPVBQESA-N 1 2 176.219 1.089 40 30 ADEBLO COc1ccc(C[C@@H]([NH3+])C#N)cc1F 95096687 168250629 /nfs/dbraw/zinc/25/06/29/168250629.db2.gz GDPJEVROZMCZAK-MRVPVSSYSA-N 1 2 194.209 1.228 40 30 ADEBLO C[C@@H](O)C/[NH+]=C\c1ccccc1 100096084 168389565 /nfs/dbraw/zinc/38/95/65/168389565.db2.gz BTMWXMBVBRUMPM-LZUGORFDSA-N 1 2 163.220 1.486 40 30 ADEBLO C[C@@H](O)[C@@H](C)/[NH+]=C/c1ccccc1 82169990 168398194 /nfs/dbraw/zinc/39/81/94/168398194.db2.gz PUOVPJPGCIKJID-GIBIPJLXSA-N 1 2 177.247 1.875 40 30 ADEBLO Cc1cn2ccc(C#N)cc2[nH+]1 74342363 168898518 /nfs/dbraw/zinc/89/85/18/168898518.db2.gz XOEVDPHIYOLYBA-UHFFFAOYSA-N 1 2 157.176 1.514 40 30 ADEBLO Cn1c(C#N)ccc1Cn1cc[nH+]c1 78404658 169030704 /nfs/dbraw/zinc/03/07/04/169030704.db2.gz GEQNYFCWGFWMHJ-UHFFFAOYSA-N 1 2 186.218 1.142 40 30 ADEBLO Cn1c(C#N)cc(N)c1[NH+]1CCCC1 225864394 169031294 /nfs/dbraw/zinc/03/12/94/169031294.db2.gz MTPGEWDSVOXXBZ-UHFFFAOYSA-N 1 2 190.250 1.079 40 30 ADEBLO N#CC[NH2+]C1CCCCC1 20035640 169098945 /nfs/dbraw/zinc/09/89/45/169098945.db2.gz PIYOTHVPNLMMFD-UHFFFAOYSA-N 1 2 138.214 1.432 40 30 ADEBLO N#Cc1cc(-n2cc[nH+]c2)ccn1 61815229 169115108 /nfs/dbraw/zinc/11/51/08/169115108.db2.gz FCYQUHPNDXGFDU-UHFFFAOYSA-N 1 2 170.175 1.139 40 30 ADEBLO N#Cc1ccc(-n2cc[nH+]c2)cc1O 90567477 169119387 /nfs/dbraw/zinc/11/93/87/169119387.db2.gz FVLZKMQMAWCXSQ-UHFFFAOYSA-N 1 2 185.186 1.450 40 30 ADEBLO N#Cc1ccc(-c2c[nH]c[nH+]2)cc1 34413427 169119432 /nfs/dbraw/zinc/11/94/32/169119432.db2.gz IGUVSJNPHFWESU-UHFFFAOYSA-N 1 2 169.187 1.948 40 30 ADEBLO N#Cc1ccc(Cn2cc[nH+]c2)[nH]1 78404655 169122362 /nfs/dbraw/zinc/12/23/62/169122362.db2.gz RNEMCTFRWSMHCQ-UHFFFAOYSA-N 1 2 172.191 1.131 40 30 ADEBLO NC=[NH+]OCc1ccccc1 6575058 169134653 /nfs/dbraw/zinc/13/46/53/169134653.db2.gz ROILTULNFNMYOZ-UHFFFAOYSA-N 1 2 150.181 1.105 40 30 ADEBLO NC(=[NH2+])Nc1cccc2c1CC=CC2 6567304 169167472 /nfs/dbraw/zinc/16/74/72/169167472.db2.gz FVUDEWAIWCZBMC-UHFFFAOYSA-N 1 2 187.246 1.246 40 30 ADEBLO NC(=[NH2+])Nc1ccc2ccccc2c1 6584511 169167483 /nfs/dbraw/zinc/16/74/83/169167483.db2.gz SGKHROGKIKKECN-UHFFFAOYSA-N 1 2 185.230 1.745 40 30 ADEBLO NC(=[NH2+])Nc1cc(F)c(F)c(F)c1 40175496 169168010 /nfs/dbraw/zinc/16/80/10/169168010.db2.gz QMEFQTPZTSUWDT-UHFFFAOYSA-N 1 2 189.140 1.009 40 30 ADEBLO O/N=C1/CCCC[C@@H]1[NH+]1CCOCC1 19597482 169314041 /nfs/dbraw/zinc/31/40/41/169314041.db2.gz OJSPMMMKYRANFB-RGAIUGGKSA-N 1 2 198.266 1.091 40 30 ADEBLO O/N=C1/CCCC[C@H]1[NH+]1CCOCC1 19597484 169314390 /nfs/dbraw/zinc/31/43/90/169314390.db2.gz OJSPMMMKYRANFB-QLWWJYNRSA-N 1 2 198.266 1.091 40 30 ADEBLO O/N=C\c1cc2c[nH+]ccc2[nH]1 72206954 169315313 /nfs/dbraw/zinc/31/53/13/169315313.db2.gz WXUWZNFISCMJNR-YHYXMXQVSA-N 1 2 161.164 1.371 40 30 ADEBLO O=CCn1cc[nH+]c1-c1ccccc1 43803633 169397377 /nfs/dbraw/zinc/39/73/77/169397377.db2.gz JSJMIXZCVOCLDC-UHFFFAOYSA-N 1 2 186.214 1.749 40 30 ADEBLO CCO[NH+]=C(N)c1ccccc1 5574069 171017085 /nfs/dbraw/zinc/01/70/85/171017085.db2.gz IVBJTRSZRSCJAU-UHFFFAOYSA-N 1 2 164.208 1.343 40 30 ADEBLO OCC/[NH+]=C/c1c[nH]c2ccccc12 12495215 171025522 /nfs/dbraw/zinc/02/55/22/171025522.db2.gz FMKKGXHWJSVLSJ-KPKJPENVSA-N 1 2 188.230 1.579 40 30 ADEBLO Cc1ccccc1[C@@](C)([NH3+])C#N 19260511 171033509 /nfs/dbraw/zinc/03/35/09/171033509.db2.gz WPNWINWCFQLIRF-JTQLQIEISA-N 1 2 160.220 1.693 40 30 ADEBLO N#Cc1ccccc1Cn1cc[nH+]c1 19804792 171036015 /nfs/dbraw/zinc/03/60/15/171036015.db2.gz BVIAXOIXKKTLLM-UHFFFAOYSA-N 1 2 183.214 1.803 40 30 ADEBLO N#CC1([NH+]2CCCCC2)CCOCC1 34450434 171055401 /nfs/dbraw/zinc/05/54/01/171055401.db2.gz DXHNUZFXFILEDU-UHFFFAOYSA-N 1 2 194.278 1.545 40 30 ADEBLO SCCCn1cc[nH+]c1 49328188 171093683 /nfs/dbraw/zinc/09/36/83/171093683.db2.gz QODYVWRXWOBHIS-UHFFFAOYSA-N 1 2 142.227 1.203 40 30 ADEBLO N#CCC(=O)c1ccc2[nH+]ccn2c1 67176174 171105270 /nfs/dbraw/zinc/10/52/70/171105270.db2.gz MTERNIBSEZLQFD-UHFFFAOYSA-N 1 2 185.186 1.431 40 30 in-vitro ADEBLO C[Si](C)(C)C#Cc1cc[nH+]c(N)c1 196901212 171105809 /nfs/dbraw/zinc/10/58/09/171105809.db2.gz SILAMTLBCGNNLG-UHFFFAOYSA-N 1 2 190.322 1.893 40 30 ADEBLO N#C[C@@H]([NH3+])CC1CCC1 72208568 171110412 /nfs/dbraw/zinc/11/04/12/171110412.db2.gz SZIJEYOETPMYEM-ZETCQYMHSA-N 1 2 124.187 1.027 40 30 ADEBLO N#C[C@H]([NH3+])CC1CCC1 72208569 171110525 /nfs/dbraw/zinc/11/05/25/171110525.db2.gz SZIJEYOETPMYEM-SSDOTTSWSA-N 1 2 124.187 1.027 40 30 ADEBLO N#C[C@@H]([NH3+])Cc1ccccc1Cl 95096682 171135822 /nfs/dbraw/zinc/13/58/22/171135822.db2.gz WOIRQCQVQPODJP-QMMMGPOBSA-N 1 2 180.638 1.733 40 30 ADEBLO N#C[C@H]([NH3+])Cc1ccc(Cl)cc1 95096681 171135842 /nfs/dbraw/zinc/13/58/42/171135842.db2.gz ANTJMHXEYIZLJO-SECBINFHSA-N 1 2 180.638 1.733 40 30 ADEBLO N#C[C@@H]([NH3+])Cc1ccc(Cl)cc1 95096680 171136121 /nfs/dbraw/zinc/13/61/21/171136121.db2.gz ANTJMHXEYIZLJO-VIFPVBQESA-N 1 2 180.638 1.733 40 30 ADEBLO N#C[C@H]([NH3+])Cc1ccccc1Cl 95096683 171136156 /nfs/dbraw/zinc/13/61/56/171136156.db2.gz WOIRQCQVQPODJP-MRVPVSSYSA-N 1 2 180.638 1.733 40 30 ADEBLO OCC/[NH+]=C\c1ccccc1 100369273 171144870 /nfs/dbraw/zinc/14/48/70/171144870.db2.gz ALUFITGOFDIAAA-NTMALXAHSA-N 1 2 149.193 1.098 40 30 ADEBLO OCC/[NH+]=C\c1c[nH]c2ccccc12 104051178 171164189 /nfs/dbraw/zinc/16/41/89/171164189.db2.gz FMKKGXHWJSVLSJ-GHXNOFRVSA-N 1 2 188.230 1.579 40 30 ADEBLO CC[C@H](O)C/[NH+]=C/c1ccccc1 212421082 344380010 /nfs/dbraw/zinc/38/00/10/344380010.db2.gz GPRHCHKXFULBHF-SERMCNLOSA-N 1 2 177.247 1.876 40 30 ADEBLO CCCC[n+]1ccccc1/C=N/O 5421373 207350967 /nfs/dbraw/zinc/35/09/67/207350967.db2.gz QBUJXEYAWUYRCL-UHFFFAOYSA-O 1 2 179.243 1.582 40 30 ADEBLO CC#CC#C[NH+](CC)CC 5452741 207351541 /nfs/dbraw/zinc/35/15/41/207351541.db2.gz RNYQWCALNNTTAV-UHFFFAOYSA-N 1 2 135.210 1.312 40 30 ADEBLO C[NH+](C)Cc1cc(C#N)ccc1O 38810325 264808750 /nfs/dbraw/zinc/80/87/50/264808750.db2.gz YMFUPVQZJFLLOE-UHFFFAOYSA-N 1 2 176.219 1.325 40 30 ADEBLO CCCCC/C(N)=[NH+]\O 2547306 342975711 /nfs/dbraw/zinc/97/57/11/342975711.db2.gz BLBNKCXUNJXJEY-UHFFFAOYSA-N 1 2 130.191 1.313 40 30 ADEBLO C[NH+](C)C[C@H](C#N)c1ccccc1 3633190 342982707 /nfs/dbraw/zinc/98/27/07/342982707.db2.gz ZTNOFXWFGLEHGI-NSHDSACASA-N 1 2 174.247 1.855 40 30 ADEBLO C[NH+](C)C[C@@H](C#N)c1ccccc1 3633189 342982984 /nfs/dbraw/zinc/98/29/84/342982984.db2.gz ZTNOFXWFGLEHGI-LLVKDONJSA-N 1 2 174.247 1.855 40 30 ADEBLO C[C@]([NH3+])(C#N)c1ccccc1 13356637 343034187 /nfs/dbraw/zinc/03/41/87/343034187.db2.gz ZXIXBPGNGUZOBB-VIFPVBQESA-N 1 2 146.193 1.384 40 30 ADEBLO CCCC[C@H]([NH3+])C#N 13549159 343036334 /nfs/dbraw/zinc/03/63/34/343036334.db2.gz FHKPTEOFUHYQFY-LURJTMIESA-N 1 2 112.176 1.027 40 30 ADEBLO CCCC[C@@H]([NH3+])C#N 13549157 343036398 /nfs/dbraw/zinc/03/63/98/343036398.db2.gz FHKPTEOFUHYQFY-ZCFIWIBFSA-N 1 2 112.176 1.027 40 30 ADEBLO CN(C)/C=[NH+]\c1ccccc1C#N 17123269 343045886 /nfs/dbraw/zinc/04/58/86/343045886.db2.gz DZVOLCHPUOIJJV-WQLSENKSSA-N 1 2 173.219 1.780 40 30 ADEBLO C[N@@H+](CC#N)C1CCCCC1 19517632 343057160 /nfs/dbraw/zinc/05/71/60/343057160.db2.gz KFGGRSVPUWVPQZ-UHFFFAOYSA-N 1 2 152.241 1.774 40 30 ADEBLO Cc1ccccc1[C@](C)([NH3+])C#N 19260513 343052569 /nfs/dbraw/zinc/05/25/69/343052569.db2.gz WPNWINWCFQLIRF-SNVBAGLBSA-N 1 2 160.220 1.693 40 30 ADEBLO C[N@H+](CC#N)C1CCCCC1 19517632 343057158 /nfs/dbraw/zinc/05/71/58/343057158.db2.gz KFGGRSVPUWVPQZ-UHFFFAOYSA-N 1 2 152.241 1.774 40 30 ADEBLO Cc1cccc([C@@H]([NH3+])C#N)c1 19987516 343065849 /nfs/dbraw/zinc/06/58/49/343065849.db2.gz GWPNXZDGXDSYHI-VIFPVBQESA-N 1 2 146.193 1.518 40 30 ADEBLO Cc1[nH]c([C@@H](C)C#N)c[nH+]1 22116271 343078808 /nfs/dbraw/zinc/07/88/08/343078808.db2.gz BCFRRFKHRJSWTQ-YFKPBYRVSA-N 1 2 135.170 1.345 40 30 ADEBLO Cc1[nH]c([C@H](C)C#N)c[nH+]1 22116275 343078815 /nfs/dbraw/zinc/07/88/15/343078815.db2.gz BCFRRFKHRJSWTQ-RXMQYKEDSA-N 1 2 135.170 1.345 40 30 ADEBLO C[C@]([NH3+])(C#N)c1ccc(F)cc1 22170307 343080241 /nfs/dbraw/zinc/08/02/41/343080241.db2.gz OZNZBXVVWRAIRB-VIFPVBQESA-N 1 2 164.183 1.523 40 30 ADEBLO CC/C=[NH+]\[C@@]1(C)CCS(=O)(=O)C1 28615165 343092567 /nfs/dbraw/zinc/09/25/67/343092567.db2.gz LVSJDWLAAUMJHW-HXOPTJOXSA-N 1 2 189.280 1.044 40 30 ADEBLO CC/C=[NH+]\[C@]1(C)CCS(=O)(=O)C1 28615166 343092582 /nfs/dbraw/zinc/09/25/82/343092582.db2.gz LVSJDWLAAUMJHW-CPJBWDMUSA-N 1 2 189.280 1.044 40 30 ADEBLO C[N@@H+]1Cc2ccccc2C[C@H]1C=O 34770544 343125020 /nfs/dbraw/zinc/12/50/20/343125020.db2.gz BRCUEXYZORHKQP-NSHDSACASA-N 1 2 175.231 1.242 40 30 ADEBLO C[N@H+]1Cc2ccccc2C[C@H]1C=O 34770544 343125022 /nfs/dbraw/zinc/12/50/22/343125022.db2.gz BRCUEXYZORHKQP-NSHDSACASA-N 1 2 175.231 1.242 40 30 ADEBLO C[N@@H+]1Cc2ccccc2C[C@@H]1C=O 34770543 343125036 /nfs/dbraw/zinc/12/50/36/343125036.db2.gz BRCUEXYZORHKQP-LLVKDONJSA-N 1 2 175.231 1.242 40 30 ADEBLO C[N@H+]1Cc2ccccc2C[C@@H]1C=O 34770543 343125037 /nfs/dbraw/zinc/12/50/37/343125037.db2.gz BRCUEXYZORHKQP-LLVKDONJSA-N 1 2 175.231 1.242 40 30 ADEBLO C[NH+](C)C(C)(C)C#CBr 35077770 343127731 /nfs/dbraw/zinc/12/77/31/343127731.db2.gz NJBAGPGAWQTRCP-UHFFFAOYSA-N 1 2 190.084 1.682 40 30 ADEBLO Cc1cc(N)c(C#N)c(C)[nH+]1 35189569 343129886 /nfs/dbraw/zinc/12/98/86/343129886.db2.gz FHZYXYYDXLXBAS-UHFFFAOYSA-N 1 2 147.181 1.152 40 30 ADEBLO C[C@H]1C(=O)C=C(C(C)(C)C)C[N@H+]1C 39648130 343213531 /nfs/dbraw/zinc/21/35/31/343213531.db2.gz PLPMLAGTKBTIMU-QMMMGPOBSA-N 1 2 181.279 1.862 40 30 ADEBLO C[C@H]1C(=O)C=C(C(C)(C)C)C[N@@H+]1C 39648130 343213534 /nfs/dbraw/zinc/21/35/34/343213534.db2.gz PLPMLAGTKBTIMU-QMMMGPOBSA-N 1 2 181.279 1.862 40 30 ADEBLO CCCC[C@H](C#N)[NH+](C)C 41053495 343228196 /nfs/dbraw/zinc/22/81/96/343228196.db2.gz RHOZWFJFSXGIKQ-MRVPVSSYSA-N 1 2 140.230 1.630 40 30 ADEBLO Cc1cc(/C=N/O)c[nH+]c1N(C)C 72222056 343565269 /nfs/dbraw/zinc/56/52/69/343565269.db2.gz SEYXYKFWIQDVCH-IZZDOVSWSA-N 1 2 179.223 1.264 40 30 ADEBLO Cc1cc(/C=N/O)c[nH+]c1NC1CC1 72222756 343565730 /nfs/dbraw/zinc/56/57/30/343565730.db2.gz DEUDBOQWACHDBH-WUXMJOGZSA-N 1 2 191.234 1.772 40 30 ADEBLO Cc1cc(N(C)C)[nH+]cc1/C=N/O 72223095 343565767 /nfs/dbraw/zinc/56/57/67/343565767.db2.gz VCHFXTWZQCYHRF-IZZDOVSWSA-N 1 2 179.223 1.264 40 30 ADEBLO Cc1cc(NC2CC2)[nH+]cc1/C=N/O 72223800 343565934 /nfs/dbraw/zinc/56/59/34/343565934.db2.gz NHRIYRIPWHBYPE-WUXMJOGZSA-N 1 2 191.234 1.772 40 30 ADEBLO Cc1[nH+]c(N(C)C)ccc1/C=N/O 72224138 343566121 /nfs/dbraw/zinc/56/61/21/343566121.db2.gz WDDXZVFKZFDNON-UXBLZVDNSA-N 1 2 179.223 1.264 40 30 ADEBLO Cc1[nH+]c(NC2CC2)ccc1/C=N/O 72224842 343566152 /nfs/dbraw/zinc/56/61/52/343566152.db2.gz GMXDJTAOGNFLMK-IZZDOVSWSA-N 1 2 191.234 1.772 40 30 ADEBLO C[C@H](O)[C@@H](C)/[NH+]=C/c1ccccc1 82169994 343595840 /nfs/dbraw/zinc/59/58/40/343595840.db2.gz PUOVPJPGCIKJID-UBMYWWEXSA-N 1 2 177.247 1.875 40 30 ADEBLO C[C@H](O)[C@H](C)/[NH+]=C/c1ccccc1 82169992 343595870 /nfs/dbraw/zinc/59/58/70/343595870.db2.gz PUOVPJPGCIKJID-KUFNSXSSSA-N 1 2 177.247 1.875 40 30 ADEBLO C[C@H](/[NH+]=C/c1ccccc1)[C@@H](C)O 82169989 343596122 /nfs/dbraw/zinc/59/61/22/343596122.db2.gz PUOVPJPGCIKJID-FXMSVLPXSA-N 1 2 177.247 1.875 40 30 ADEBLO Cc1c[nH+]c2cc(C#N)ccn12 83269052 343618435 /nfs/dbraw/zinc/61/84/35/343618435.db2.gz NPXDHARGEFFOLL-UHFFFAOYSA-N 1 2 157.176 1.514 40 30 ADEBLO Cc1cc2[nH+]ccn2cc1C#N 89202452 343672869 /nfs/dbraw/zinc/67/28/69/343672869.db2.gz BCXBATDNDNMSCS-UHFFFAOYSA-N 1 2 157.176 1.514 40 30 ADEBLO C[C@H](O)C/[NH+]=C\c1ccccc1 100096091 343710941 /nfs/dbraw/zinc/71/09/41/343710941.db2.gz BTMWXMBVBRUMPM-ANHFWZFOSA-N 1 2 163.220 1.486 40 30 ADEBLO CC[C@@H](O)C/[NH+]=C/c1ccccc1 212421151 344379988 /nfs/dbraw/zinc/37/99/88/344379988.db2.gz GPRHCHKXFULBHF-OYGDSYQHSA-N 1 2 177.247 1.876 40 30 ADEBLO C[N@@H+]1C2CCC1(C#N)CC2 222405244 344451879 /nfs/dbraw/zinc/45/18/79/344451879.db2.gz CIQLCYWJJWZMFF-UHFFFAOYSA-N 1 2 136.198 1.137 40 30 ADEBLO C[N@H+]1C2CCC1(C#N)CC2 222405244 344451881 /nfs/dbraw/zinc/45/18/81/344451881.db2.gz CIQLCYWJJWZMFF-UHFFFAOYSA-N 1 2 136.198 1.137 40 30 ADEBLO N#Cc1ccc2c(N)[nH+]ccc2c1 238700031 344820298 /nfs/dbraw/zinc/82/02/98/344820298.db2.gz XTRZAMHRBLYOLB-UHFFFAOYSA-N 1 2 169.187 1.689 40 30 ADEBLO Cc1cc(NCC(F)F)c(C#N)c[nH+]1 307162597 345854915 /nfs/dbraw/zinc/85/49/15/345854915.db2.gz HOVQOMHUMWOPDP-UHFFFAOYSA-N 1 2 197.188 1.939 40 30 ADEBLO C[C@@]([NH3+])(C#N)c1ccccc1 13356634 351368396 /nfs/dbraw/zinc/36/83/96/351368396.db2.gz ZXIXBPGNGUZOBB-SECBINFHSA-N 1 2 146.193 1.384 40 30 ADEBLO OCCC/[NH+]=C/c1ccccc1O 17377228 351382625 /nfs/dbraw/zinc/38/26/25/351382625.db2.gz MYSTUIGLEIJFMS-DHZHZOJOSA-N 1 2 179.219 1.194 40 30 ADEBLO C[C@@]([NH3+])(C#N)c1ccc(F)cc1 22170304 351413744 /nfs/dbraw/zinc/41/37/44/351413744.db2.gz OZNZBXVVWRAIRB-SECBINFHSA-N 1 2 164.183 1.523 40 30 ADEBLO C[C@@H]1C(=O)C=C(C(C)(C)C)C[N@H+]1C 39648129 351504109 /nfs/dbraw/zinc/50/41/09/351504109.db2.gz PLPMLAGTKBTIMU-MRVPVSSYSA-N 1 2 181.279 1.862 40 30 ADEBLO C[C@@H]1C(=O)C=C(C(C)(C)C)C[N@@H+]1C 39648129 351504113 /nfs/dbraw/zinc/50/41/13/351504113.db2.gz PLPMLAGTKBTIMU-MRVPVSSYSA-N 1 2 181.279 1.862 40 30 ADEBLO O=C[C@H]1CC[N@@H+]1Cc1ccccc1 100439117 351696425 /nfs/dbraw/zinc/69/64/25/351696425.db2.gz MVPBOUZUYOUOQY-LLVKDONJSA-N 1 2 175.231 1.460 40 30 ADEBLO O=C[C@H]1CC[N@H+]1Cc1ccccc1 100439117 351696429 /nfs/dbraw/zinc/69/64/29/351696429.db2.gz MVPBOUZUYOUOQY-LLVKDONJSA-N 1 2 175.231 1.460 40 30 ADEBLO C=C1CCC[N@@H+](Cc2nnc(C)o2)C1 575606613 352866779 /nfs/dbraw/zinc/86/67/79/352866779.db2.gz NHMOJBRYCCNYHT-UHFFFAOYSA-N 1 2 193.250 1.530 40 30 ADEBLO C=C1CCC[N@H+](Cc2nnc(C)o2)C1 575606613 352866782 /nfs/dbraw/zinc/86/67/82/352866782.db2.gz NHMOJBRYCCNYHT-UHFFFAOYSA-N 1 2 193.250 1.530 40 30 ADEBLO C=C1CCC[N@@H+](Cc2nc(C)no2)C1 575606528 352867008 /nfs/dbraw/zinc/86/70/08/352867008.db2.gz KXGPVIBIGCUMQG-UHFFFAOYSA-N 1 2 193.250 1.530 40 30 ADEBLO C=C1CCC[N@H+](Cc2nc(C)no2)C1 575606528 352867009 /nfs/dbraw/zinc/86/70/09/352867009.db2.gz KXGPVIBIGCUMQG-UHFFFAOYSA-N 1 2 193.250 1.530 40 30 ADEBLO C[NH+](C)Cc1cc(C#N)cc(O)c1O 225722926 375422448 /nfs/dbraw/zinc/42/24/48/375422448.db2.gz DBYJFPGDOAUUOF-UHFFFAOYSA-N 1 2 192.218 1.031 40 30 ADEBLO