smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CNC(=S)[NH+]=C(N)N(C)C 5566402 166070108 /nfs/dbraw/zinc/07/01/08/166070108.db2.gz OVBLWVMYMOBEEU-UHFFFAOYSA-N 1 2 160.246 -0.222 40 30 ABEBLO C1C[NH+](CCOC[C@H]2CO2)CCO1 95095883 166095292 /nfs/dbraw/zinc/09/52/92/166095292.db2.gz STKPOFHDVPPKEF-VIFPVBQESA-N 1 2 187.239 -0.266 40 30 ABEBLO C1C[NH+](CCOC[C@@H]2CO2)CCO1 95095882 166095712 /nfs/dbraw/zinc/09/57/12/166095712.db2.gz STKPOFHDVPPKEF-SECBINFHSA-N 1 2 187.239 -0.266 40 30 ABEBLO C=C(C)C(=O)NC(=[NH2+])NC#N 1588526 166115244 /nfs/dbraw/zinc/11/52/44/166115244.db2.gz OTCJOQNMTFSYNR-UHFFFAOYSA-N 1 2 152.157 -0.316 40 30 ABEBLO C=C(OC)[C@H]([NH3+])C(=O)OC 16189518 166139398 /nfs/dbraw/zinc/13/93/98/166139398.db2.gz YRNWHQVCPSBIHM-YFKPBYRVSA-N 1 2 145.158 -0.353 40 30 ABEBLO C=C(OC)[C@@H]([NH3+])C(=O)OC 16189516 166140066 /nfs/dbraw/zinc/14/00/66/166140066.db2.gz YRNWHQVCPSBIHM-RXMQYKEDSA-N 1 2 145.158 -0.353 40 30 ABEBLO C=C[C@@H](CO)[NH+]1CC1 1677538 166213130 /nfs/dbraw/zinc/21/31/30/166213130.db2.gz NQOBJJFPVZWAQK-LURJTMIESA-N 1 2 113.160 -0.151 40 30 ABEBLO C=C[C@@H](O)C[NH+]1CC1 2038502 166215254 /nfs/dbraw/zinc/21/52/54/166215254.db2.gz MJVIZWIQHKRBPI-ZCFIWIBFSA-N 1 2 113.160 -0.151 40 30 ABEBLO C=C[C@H](CO)[NH+]1CC1 2045143 166219780 /nfs/dbraw/zinc/21/97/80/166219780.db2.gz NQOBJJFPVZWAQK-ZCFIWIBFSA-N 1 2 113.160 -0.151 40 30 ABEBLO C=C[C@H](O)C[NH+]1CC1 1677539 166219933 /nfs/dbraw/zinc/21/99/33/166219933.db2.gz MJVIZWIQHKRBPI-LURJTMIESA-N 1 2 113.160 -0.151 40 30 ABEBLO CC(/C=[NH+]\N)=N\N 104056426 166229856 /nfs/dbraw/zinc/22/98/56/166229856.db2.gz JCTZSFOYDBIPRW-MFDSWNTHSA-N 1 2 100.125 -0.735 40 30 ABEBLO CC(/C=N\N)=[NH+]\N 104056426 166229858 /nfs/dbraw/zinc/22/98/58/166229858.db2.gz JCTZSFOYDBIPRW-MFDSWNTHSA-N 1 2 100.125 -0.735 40 30 ABEBLO CC(/C=[NH+]\N)=N/N 104056429 166229923 /nfs/dbraw/zinc/22/99/23/166229923.db2.gz JCTZSFOYDBIPRW-PORYWJCVSA-N 1 2 100.125 -0.735 40 30 ABEBLO CC(/C=N\N)=[NH+]/N 104056429 166229925 /nfs/dbraw/zinc/22/99/25/166229925.db2.gz JCTZSFOYDBIPRW-PORYWJCVSA-N 1 2 100.125 -0.735 40 30 ABEBLO CC(=N/N)/C(C)=[NH+]/N 100467200 166231405 /nfs/dbraw/zinc/23/14/05/166231405.db2.gz KOOQXRKDBKHOEL-KYPMKJFLSA-N 1 2 114.152 -0.344 40 30 ABEBLO CC(=[NH+]/N)/C(C)=N/N 100467200 166231408 /nfs/dbraw/zinc/23/14/08/166231408.db2.gz KOOQXRKDBKHOEL-KYPMKJFLSA-N 1 2 114.152 -0.344 40 30 ABEBLO CC(/C=[NH+]/N)=N/N 17354802 166231695 /nfs/dbraw/zinc/23/16/95/166231695.db2.gz JCTZSFOYDBIPRW-BPMFVRGZSA-N 1 2 100.125 -0.735 40 30 ABEBLO CC(/C=N/N)=[NH+]/N 17354802 166231697 /nfs/dbraw/zinc/23/16/97/166231697.db2.gz JCTZSFOYDBIPRW-BPMFVRGZSA-N 1 2 100.125 -0.735 40 30 ABEBLO CC(/C=[NH+]/N)=N\N 18208694 166231759 /nfs/dbraw/zinc/23/17/59/166231759.db2.gz JCTZSFOYDBIPRW-YPCIICBESA-N 1 2 100.125 -0.735 40 30 ABEBLO CC(/C=N/N)=[NH+]\N 18208694 166231762 /nfs/dbraw/zinc/23/17/62/166231762.db2.gz JCTZSFOYDBIPRW-YPCIICBESA-N 1 2 100.125 -0.735 40 30 ABEBLO CC(=O)NCC#CC[NH+]1CCOCC1 85470579 166270118 /nfs/dbraw/zinc/27/01/18/166270118.db2.gz YKWRWIXFUNKHRK-UHFFFAOYSA-N 1 2 196.250 -0.542 40 30 ABEBLO CS(=O)(=O)[C@@H]1CC[C@]([NH3+])(C#N)C1 217934249 168293530 /nfs/dbraw/zinc/29/35/30/168293530.db2.gz JWGHHSGPIHXRHH-RNFRBKRXSA-N 1 2 188.252 -0.195 40 30 ABEBLO CS(=O)(=O)[C@@H]1CC[C@@]([NH3+])(C#N)C1 217934401 168294032 /nfs/dbraw/zinc/29/40/32/168294032.db2.gz JWGHHSGPIHXRHH-RQJHMYQMSA-N 1 2 188.252 -0.195 40 30 ABEBLO CS(=O)(=O)[C@H]1CC[C@@]([NH3+])(C#N)C1 217934478 168294606 /nfs/dbraw/zinc/29/46/06/168294606.db2.gz JWGHHSGPIHXRHH-BQBZGAKWSA-N 1 2 188.252 -0.195 40 30 ABEBLO CS(=O)(=O)[C@H]1CC[C@]([NH3+])(C#N)C1 217934334 168295509 /nfs/dbraw/zinc/29/55/09/168295509.db2.gz JWGHHSGPIHXRHH-NKWVEPMBSA-N 1 2 188.252 -0.195 40 30 ABEBLO N#C[C@@]1([NH3+])CN2CCC1CC2 20442372 169110211 /nfs/dbraw/zinc/11/02/11/169110211.db2.gz WVFQAXXFCPVSED-MRVPVSSYSA-N 1 2 151.213 -0.067 40 30 ABEBLO N#C[C@@]1(N)C[NH+]2CCC1CC2 20442372 169110212 /nfs/dbraw/zinc/11/02/12/169110212.db2.gz WVFQAXXFCPVSED-MRVPVSSYSA-N 1 2 151.213 -0.067 40 30 ABEBLO N#C[C@]1([NH3+])CN2CCC1CC2 20442367 169113494 /nfs/dbraw/zinc/11/34/94/169113494.db2.gz WVFQAXXFCPVSED-QMMMGPOBSA-N 1 2 151.213 -0.067 40 30 ABEBLO N#C[C@]1(N)C[NH+]2CCC1CC2 20442367 169113496 /nfs/dbraw/zinc/11/34/96/169113496.db2.gz WVFQAXXFCPVSED-QMMMGPOBSA-N 1 2 151.213 -0.067 40 30 ABEBLO N/[NH+]=C(/Cc1ccccc1)NNO 6574856 169134243 /nfs/dbraw/zinc/13/42/43/169134243.db2.gz LZQXHDXKMNMJCO-UHFFFAOYSA-N 1 2 180.211 -0.015 40 30 ABEBLO [NH2+]=C(NO)NN=Cc1cccnc1 104243126 169142549 /nfs/dbraw/zinc/14/25/49/169142549.db2.gz KVCNFJKZABRGRE-YHYXMXQVSA-N 1 2 179.183 -0.081 40 30 ABEBLO [NH2+]=C(NO)NN=Cc1ccccn1 26401001 169142581 /nfs/dbraw/zinc/14/25/81/169142581.db2.gz LQTUTRIYIMJAIC-BJMVGYQFSA-N 1 2 179.183 -0.081 40 30 ABEBLO NC(=[NH2+])Nc1cc[nH+]cc1C(=O)[O-] 257197688 169167388 /nfs/dbraw/zinc/16/73/88/169167388.db2.gz GMLBDJBZRJSIBU-UHFFFAOYSA-N 1 2 180.167 -0.315 40 30 ABEBLO NC(=[NH2+])NN=Cc1cccnc1 6536456 169167669 /nfs/dbraw/zinc/16/76/69/169167669.db2.gz KWJSSCKJCBWHFU-VZUCSPMQSA-N 1 2 163.184 -0.311 40 30 ABEBLO NC(=[NH2+])NN=Cc1ccccc1O 6132887 169167706 /nfs/dbraw/zinc/16/77/06/169167706.db2.gz RRWSDYNYJQHNKL-WZUFQYTHSA-N 1 2 178.195 -0.001 40 30 ABEBLO NC(=[NH2+])NN=Cc1ccncc1 31647750 169168087 /nfs/dbraw/zinc/16/80/87/169168087.db2.gz NCQGVVAEVIWCSK-VZUCSPMQSA-N 1 2 163.184 -0.311 40 30 ABEBLO NC(=[NH2+])NN=Cc1ccc[nH]1 6524932 169168200 /nfs/dbraw/zinc/16/82/00/169168200.db2.gz KPLSTJVTISYPSF-ONNFQVAWSA-N 1 2 151.173 -0.378 40 30 ABEBLO NC(=[NH2+])Nc1ccc([N+](=O)[O-])cn1 21985572 169168214 /nfs/dbraw/zinc/16/82/14/169168214.db2.gz ZIAGWGHGUWJHAB-UHFFFAOYSA-N 1 2 181.155 -0.105 40 30 ABEBLO NC(=[NH2+])Nc1cc(Cl)nc(N)n1 39290257 169168334 /nfs/dbraw/zinc/16/83/34/169168334.db2.gz OFNBTXIKNJCAAZ-UHFFFAOYSA-N 1 2 186.606 -0.383 40 30 ABEBLO NC(=[NH2+])NN=Cc1ccc(O)cc1 6132679 169168358 /nfs/dbraw/zinc/16/83/58/169168358.db2.gz XIZFYHNEWSJHQI-WZUFQYTHSA-N 1 2 178.195 -0.001 40 30 ABEBLO NC(=[NH2+])NN=Cc1cccnc1 31923231 169168406 /nfs/dbraw/zinc/16/84/06/169168406.db2.gz KWJSSCKJCBWHFU-WZUFQYTHSA-N 1 2 163.184 -0.311 40 30 ABEBLO NC(=[NH2+])N=NCCOc1cccnc1 16952705 169168520 /nfs/dbraw/zinc/16/85/20/169168520.db2.gz YEVGCVWGCSDSGS-UUILKARUSA-N 1 2 193.210 -0.280 40 30 ABEBLO Nc1nc[nH+]c(N)c1/C=N\O 104058183 169309551 /nfs/dbraw/zinc/30/95/51/169309551.db2.gz BZFIGHILKMPLOG-LAFDYMOFSA-N 1 2 153.145 -0.551 40 30 ABEBLO Nc1nc[nH+]c(N)c1/C=N/O 17355073 169309944 /nfs/dbraw/zinc/30/99/44/169309944.db2.gz BZFIGHILKMPLOG-BCTAIJSYSA-N 1 2 153.145 -0.551 40 30 ABEBLO N#CCC[NH+](CCO)CCO 1685345 171000148 /nfs/dbraw/zinc/00/01/48/171000148.db2.gz ZSIRWYMANRZZPE-UHFFFAOYSA-N 1 2 158.201 -0.813 40 30 ABEBLO COCC#CC[NH+]1CCOCC1 19594289 171211230 /nfs/dbraw/zinc/21/12/30/171211230.db2.gz SSFDOPMBUBSOQM-UHFFFAOYSA-N 1 2 169.224 -0.032 40 30 ABEBLO CC(=O)OCC#CC[NH+]1CCOCC1 31771852 171211998 /nfs/dbraw/zinc/21/19/98/171211998.db2.gz PIMSOWLRDPKDCJ-UHFFFAOYSA-N 1 2 197.234 -0.115 40 30 ABEBLO N#CCCC[NH+]1CC(O)C1 70839933 325605762 /nfs/dbraw/zinc/60/57/62/325605762.db2.gz WDDPHAWGTCFWRZ-UHFFFAOYSA-N 1 2 140.186 -0.033 40 30 ABEBLO CN(C)C=[NH+]c1ccnc(=O)[nH]1 1625227 342952765 /nfs/dbraw/zinc/95/27/65/342952765.db2.gz DPFZJQSWJBETOB-WEVVVXLNSA-N 1 2 166.184 -0.009 40 30 in-vitro ABEBLO CN(C)C=[NH+]c1ccnc(=O)[nH]1 17781592 343047072 /nfs/dbraw/zinc/04/70/72/343047072.db2.gz DPFZJQSWJBETOB-UITAMQMPSA-N 1 2 166.184 -0.009 40 30 ABEBLO Cc1cc(=O)[nH]c(NC(=[NH2+])N(C)C)n1 18168150 343048388 /nfs/dbraw/zinc/04/83/88/343048388.db2.gz UBEUFRJKUAYVIJ-UHFFFAOYSA-N 1 2 195.226 -0.414 40 30 ABEBLO N#CC1([NH3+])CCS(=O)(=O)CC1 49732574 343276475 /nfs/dbraw/zinc/27/64/75/343276475.db2.gz XNOSWQNMMVMDMR-UHFFFAOYSA-N 1 2 174.225 -0.584 40 30 ABEBLO CN1CC[NH2+]C[C@@H]1C#N 85805582 343647702 /nfs/dbraw/zinc/64/77/02/343647702.db2.gz UVVVPHSDEZUWCT-LURJTMIESA-N 1 2 125.175 -0.586 40 30 in-vitro ABEBLO CN1CC[NH2+]C[C@H]1C#N 85805587 343647839 /nfs/dbraw/zinc/64/78/39/343647839.db2.gz UVVVPHSDEZUWCT-ZCFIWIBFSA-N 1 2 125.175 -0.586 40 30 in-vitro ABEBLO NC(=[NH2+])Nc1cc[nH+]c(C(=O)[O-])c1 166942107 344293083 /nfs/dbraw/zinc/29/30/83/344293083.db2.gz BRZMWLZCLOSXIM-UHFFFAOYSA-N 1 2 180.167 -0.315 40 30 ABEBLO C[NH+]1[C@@H](C=O)CC[C@@H]1C=O 242522382 344825166 /nfs/dbraw/zinc/82/51/66/344825166.db2.gz IPXNFHLGJHWNKE-RNFRBKRXSA-N 1 2 141.170 -0.153 40 30 ABEBLO C[N@@H+]1[C@H](C=O)CC[C@@H]1C=O 242522381 344825221 /nfs/dbraw/zinc/82/52/21/344825221.db2.gz IPXNFHLGJHWNKE-KNVOCYPGSA-N 1 2 141.170 -0.153 40 30 ABEBLO C[N@H+]1[C@H](C=O)CC[C@@H]1C=O 242522381 344825223 /nfs/dbraw/zinc/82/52/23/344825223.db2.gz IPXNFHLGJHWNKE-KNVOCYPGSA-N 1 2 141.170 -0.153 40 30 ABEBLO C[NH+]1[C@H](C=O)CC[C@H]1C=O 242522380 344825252 /nfs/dbraw/zinc/82/52/52/344825252.db2.gz IPXNFHLGJHWNKE-BQBZGAKWSA-N 1 2 141.170 -0.153 40 30 ABEBLO CC#CC[NH2+]C1CS(=O)(=O)C1 306163674 345054677 /nfs/dbraw/zinc/05/46/77/345054677.db2.gz HSQQQEOTXBRBBE-UHFFFAOYSA-N 1 2 173.237 -0.604 40 30 ABEBLO C#CC[NH2+]C1CS(=O)(=O)C1 306664055 345527696 /nfs/dbraw/zinc/52/76/96/345527696.db2.gz RMLGYXYKRQVILA-UHFFFAOYSA-N 1 2 159.210 -0.994 40 30 ABEBLO