smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1[nH+]ccn1C[C@@H]([NH3+])C(=O)[O-] 45432897 582485893 /nfs/dbraw/zinc/48/58/93/582485893.db2.gz JXMFOVOVDCFJTH-ZCFIWIBFSA-N 1 1 169.184 -0.397 40 0 ABABMO Cc1[nH+]ccn1C[C@](C)([NH3+])C(=O)[O-] 45432672 582485961 /nfs/dbraw/zinc/48/59/61/582485961.db2.gz FMTHTKKKMVEZDN-QMMMGPOBSA-N 1 1 183.211 -0.006 40 0 ABABMO Cc1[nH+]ccn1C[C@H]([NH3+])C(=O)[O-] 45432894 582486237 /nfs/dbraw/zinc/48/62/37/582486237.db2.gz JXMFOVOVDCFJTH-LURJTMIESA-N 1 1 169.184 -0.397 40 0 ABABMO Cc1[nH+]ccn1C[C@@](C)([NH3+])C(=O)[O-] 45432675 582486342 /nfs/dbraw/zinc/48/63/42/582486342.db2.gz FMTHTKKKMVEZDN-MRVPVSSYSA-N 1 1 183.211 -0.006 40 0 ABABMO C[N@H+]1[C@@H]2CC(=O)C[C@H]1[C@@H](O)C2 388127 342935654 /nfs/dbraw/zinc/93/56/54/342935654.db2.gz UOHSTKWPZWFYTF-DTLFHODZSA-N 1 1 155.197 -0.217 40 0 ABABMO C[NH+]1CCN(CCCNN)CC1 19167104 343051530 /nfs/dbraw/zinc/05/15/30/343051530.db2.gz WTQUACHDKSCPQN-UHFFFAOYSA-N 1 1 172.276 -0.913 40 0 in-vitro ABABMO CN1CCCN(C(=O)C[NH3+])CC1 20217829 343069555 /nfs/dbraw/zinc/06/95/55/343069555.db2.gz FIWLXOVBBIJLJX-UHFFFAOYSA-N 1 1 171.244 -0.891 40 0 ABABMO CN(C)C[C@@H]1C[NH2+]CCN1 34338887 343117199 /nfs/dbraw/zinc/11/71/99/343117199.db2.gz ZDTZPDVSTZEURY-ZETCQYMHSA-N 1 1 143.234 -0.891 40 0 ABABMO Cc1cc(O)[nH]c(=O)c1C[NH3+] 36067489 343140592 /nfs/dbraw/zinc/14/05/92/343140592.db2.gz NBZARJOOSYUSHG-UHFFFAOYSA-N 1 1 154.169 -0.152 40 0 ABABMO O=C1C[N@@H+]2CC[C@@H]1C2 36437468 343145167 /nfs/dbraw/zinc/14/51/67/343145167.db2.gz VZPRMKOCTSUHCR-RXMQYKEDSA-N 1 1 111.144 -0.109 40 0 ABABMO CC(C)[C@H]([NH3+])C(=O)N[C@H]1CCN(C)C1 42548900 343247034 /nfs/dbraw/zinc/24/70/34/343247034.db2.gz QJXIBASHGKHCKI-IUCAKERBSA-N 1 1 199.298 -0.210 40 0 ABABMO CN1CCC[C@H](C[NH2+]CCO)C1 44536070 343267333 /nfs/dbraw/zinc/26/73/33/343267333.db2.gz BCEHGQYRGVQSDB-SECBINFHSA-N 1 1 172.272 -0.090 40 0 ABABMO C[N@H+]1CCc2nc(NN)[nH]c(=O)c2C1 49474146 343275741 /nfs/dbraw/zinc/27/57/41/343275741.db2.gz GVFZESKTUOVZGO-UHFFFAOYSA-N 1 1 195.226 -0.957 40 0 ABABMO C[N@H+]1CCc2nc(NN)ncc2C1 49474157 343275766 /nfs/dbraw/zinc/27/57/66/343275766.db2.gz NXHKMMPGBVHXAA-UHFFFAOYSA-N 1 1 179.227 -0.250 40 0 ABABMO C[N@@H+]1CCc2[nH]c(=NN)ncc2C1 49474157 343275767 /nfs/dbraw/zinc/27/57/67/343275767.db2.gz NXHKMMPGBVHXAA-UHFFFAOYSA-N 1 1 179.227 -0.250 40 0 ABABMO C[N@H+]1CCc2[nH]c(=NN)ncc2C1 49474157 343275768 /nfs/dbraw/zinc/27/57/68/343275768.db2.gz NXHKMMPGBVHXAA-UHFFFAOYSA-N 1 1 179.227 -0.250 40 0 ABABMO C[N@@H+](CCO)Cc1cnccn1 50104646 343278407 /nfs/dbraw/zinc/27/84/07/343278407.db2.gz BNCKMAHLBKOPMA-UHFFFAOYSA-N 1 1 167.212 -0.099 40 0 ABABMO Cc1[nH+]cn(C[C@H]([NH3+])C(=O)[O-])c1C 51928245 343296410 /nfs/dbraw/zinc/29/64/10/343296410.db2.gz XMMDSNBWPGRSGJ-ZETCQYMHSA-N 1 1 183.211 -0.088 40 0 ABABMO Cc1[nH+]cn(C[C@@H]([NH3+])C(=O)[O-])c1C 51928246 343296606 /nfs/dbraw/zinc/29/66/06/343296606.db2.gz XMMDSNBWPGRSGJ-SSDOTTSWSA-N 1 1 183.211 -0.088 40 0 ABABMO CN(C(=O)CN)[C@H]1CCC[N@H+](C)C1 53245655 343313496 /nfs/dbraw/zinc/31/34/96/343313496.db2.gz QCRANTOJYDJPSE-QMMMGPOBSA-N 1 1 185.271 -0.502 40 0 ABABMO CN(C(=O)CN)[C@H]1CCC[N@@H+](C)C1 53245655 343313497 /nfs/dbraw/zinc/31/34/97/343313497.db2.gz QCRANTOJYDJPSE-QMMMGPOBSA-N 1 1 185.271 -0.502 40 0 ABABMO C[C@H]1C[C@@]([NH3+])(C(=O)[O-])CC[N@@H+]1C 57354474 343337185 /nfs/dbraw/zinc/33/71/85/343337185.db2.gz GBOVAVZIPQCGAV-POYBYMJQSA-N 1 1 172.228 -0.117 40 0 ABABMO C[C@H]1C[C@@]([NH3+])(C(=O)[O-])CC[N@H+]1C 57354474 343337186 /nfs/dbraw/zinc/33/71/86/343337186.db2.gz GBOVAVZIPQCGAV-POYBYMJQSA-N 1 1 172.228 -0.117 40 0 ABABMO CN1CC[C@H]([N@@H+](C)CCO)C1 79405847 343587501 /nfs/dbraw/zinc/58/75/01/343587501.db2.gz OQEQNHAHYAUMLY-QMMMGPOBSA-N 1 1 158.245 -0.385 40 0 ABABMO CN(CCO)[C@H]1CC[N@H+](C)C1 79405847 343587502 /nfs/dbraw/zinc/58/75/02/343587502.db2.gz OQEQNHAHYAUMLY-QMMMGPOBSA-N 1 1 158.245 -0.385 40 0 ABABMO CN(CCO)[C@H]1CC[N@@H+](C)C1 79405847 343587503 /nfs/dbraw/zinc/58/75/03/343587503.db2.gz OQEQNHAHYAUMLY-QMMMGPOBSA-N 1 1 158.245 -0.385 40 0 ABABMO C[NH+](C)C[C@@H]1CCN(CCO)C1 79418431 343587520 /nfs/dbraw/zinc/58/75/20/343587520.db2.gz AYTBCVLWTVQPEF-VIFPVBQESA-N 1 1 172.272 -0.138 40 0 ABABMO CN(C[C@H]1CCC[N@@H+]1C)C(=O)CN 79406812 343587553 /nfs/dbraw/zinc/58/75/53/343587553.db2.gz WOXHOIQBFYCJNO-MRVPVSSYSA-N 1 1 185.271 -0.502 40 0 ABABMO CN(C[C@H]1CCC[N@H+]1C)C(=O)CN 79406812 343587554 /nfs/dbraw/zinc/58/75/54/343587554.db2.gz WOXHOIQBFYCJNO-MRVPVSSYSA-N 1 1 185.271 -0.502 40 0 ABABMO C[N@H+]1CCC[C@@H]1CNC(=O)CN 79406777 343587635 /nfs/dbraw/zinc/58/76/35/343587635.db2.gz BREXIQORZWCVOW-SSDOTTSWSA-N 1 1 171.244 -0.845 40 0 ABABMO CN(C[C@@H]1CCC[N@@H+]1C)C(=O)CN 79406814 343588043 /nfs/dbraw/zinc/58/80/43/343588043.db2.gz WOXHOIQBFYCJNO-QMMMGPOBSA-N 1 1 185.271 -0.502 40 0 ABABMO CC(C)NC(=O)[C@@H]1COCC[NH2+]1 83824021 343625128 /nfs/dbraw/zinc/62/51/28/343625128.db2.gz GXOXKZBDFZKOFI-ZETCQYMHSA-N 1 1 172.228 -0.501 40 0 ABABMO C[C@H](N)C[N@@H+]1CCC[C@H]1CO 110763446 343753747 /nfs/dbraw/zinc/75/37/47/343753747.db2.gz AXWUGBRTVFMKJD-YUMQZZPRSA-N 1 1 158.245 -0.210 40 0 ABABMO C[C@H](N)C[N@H+]1CCC[C@H]1CO 110763446 343753748 /nfs/dbraw/zinc/75/37/48/343753748.db2.gz AXWUGBRTVFMKJD-YUMQZZPRSA-N 1 1 158.245 -0.210 40 0 ABABMO C1CC1[NH2+]C1CNC1 38809822 166086047 /nfs/dbraw/zinc/08/60/47/166086047.db2.gz SLWQLPVWFAWQAL-UHFFFAOYSA-N 1 1 112.176 -0.290 40 0 ABABMO C1CN[C@@H]2COC[C@@H]2[NH2+]C1 24513498 166097995 /nfs/dbraw/zinc/09/79/95/166097995.db2.gz RUTIBKBPTBHYAE-KNVOCYPGSA-N 1 1 142.202 -0.663 40 0 ABABMO C1C[NH2+]C[C@@H](C2CC2)N1 23363482 166098672 /nfs/dbraw/zinc/09/86/72/166098672.db2.gz SXGUFQFMTFDRMC-ZETCQYMHSA-N 1 1 126.203 -0.042 40 0 in-vitro ABABMO C1C[NH2+]C[C@H](C2CC2)N1 23363479 166098725 /nfs/dbraw/zinc/09/87/25/166098725.db2.gz SXGUFQFMTFDRMC-SSDOTTSWSA-N 1 1 126.203 -0.042 40 0 in-vitro ABABMO C1CO[C@@H]([C@@H]2CNCC[NH2+]2)C1 19362297 166100675 /nfs/dbraw/zinc/10/06/75/166100675.db2.gz JJTNUGQHEZWBTO-JGVFFNPUSA-N 1 1 156.229 -0.273 40 0 ABABMO C1CO[C@@H]([C@H]2CNCC[NH2+]2)C1 19362295 166100780 /nfs/dbraw/zinc/10/07/80/166100780.db2.gz JJTNUGQHEZWBTO-HTQZYQBOSA-N 1 1 156.229 -0.273 40 0 ABABMO C1C[C@@H]2CN[C@@H]2C[NH2+]1 72231461 166102420 /nfs/dbraw/zinc/10/24/20/166102420.db2.gz CPGFQLIXICGYSN-PHDIDXHHSA-N 1 1 112.176 -0.432 40 0 ABABMO C1C[C@@H]2CNC[C@H]2[NH2+]1 36455535 166103023 /nfs/dbraw/zinc/10/30/23/166103023.db2.gz YETODIXQMRZKEG-PHDIDXHHSA-N 1 1 112.176 -0.432 40 0 ABABMO C1CO[C@H]([C@H]2CNCC[NH2+]2)C1 19362294 166103227 /nfs/dbraw/zinc/10/32/27/166103227.db2.gz JJTNUGQHEZWBTO-SFYZADRCSA-N 1 1 156.229 -0.273 40 0 ABABMO C1C[C@@H]2C[NH2+]C[C@H]1N2 35325699 166103233 /nfs/dbraw/zinc/10/32/33/166103233.db2.gz LKDJYZBKCVSODK-OLQVQODUSA-N 1 1 112.176 -0.290 40 0 ABABMO C1CO[C@H]([C@@H]2CNCC[NH2+]2)C1 19362296 166103832 /nfs/dbraw/zinc/10/38/32/166103832.db2.gz JJTNUGQHEZWBTO-YUMQZZPRSA-N 1 1 156.229 -0.273 40 0 ABABMO C1C[C@@H]2CNC[C@@H]2[NH2+]1 36455534 166104285 /nfs/dbraw/zinc/10/42/85/166104285.db2.gz YETODIXQMRZKEG-RITPCOANSA-N 1 1 112.176 -0.432 40 0 ABABMO C1C[C@@H]2CN[C@H]2C[NH2+]1 72231462 166104448 /nfs/dbraw/zinc/10/44/48/166104448.db2.gz CPGFQLIXICGYSN-RITPCOANSA-N 1 1 112.176 -0.432 40 0 ABABMO C1C[C@@H]2[NH2+]C[C@H]2CN1 85388712 166105526 /nfs/dbraw/zinc/10/55/26/166105526.db2.gz ZWRBRSHGODNMOB-RITPCOANSA-N 1 1 112.176 -0.432 40 0 ABABMO C1C[C@@H]2[NH2+]C[C@@H]2CN1 85388708 166106959 /nfs/dbraw/zinc/10/69/59/166106959.db2.gz ZWRBRSHGODNMOB-WDSKDSINSA-N 1 1 112.176 -0.432 40 0 ABABMO C1C[C@@H]2[NH2+]CC[C@@H]3NCC[C@H](N1)N32 36386179 166107717 /nfs/dbraw/zinc/10/77/17/166107717.db2.gz ZNJURNUHQCGRLX-IWSPIJDZSA-N 1 1 182.271 -0.753 40 0 ABABMO C1C[C@H]2CNC[C@@H]2[NH2+]1 36455532 166107750 /nfs/dbraw/zinc/10/77/50/166107750.db2.gz YETODIXQMRZKEG-WDSKDSINSA-N 1 1 112.176 -0.432 40 0 ABABMO C1C[C@H]2CN[C@H]2C[NH2+]1 72231460 166108304 /nfs/dbraw/zinc/10/83/04/166108304.db2.gz 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166253359 /nfs/dbraw/zinc/25/33/59/166253359.db2.gz VFNZOHATZVRZIK-VIFPVBQESA-N 1 1 186.255 -0.469 40 0 ABABMO CC(=O)N1CCC([N@H+](C)CCN)CC1 79405582 166259544 /nfs/dbraw/zinc/25/95/44/166259544.db2.gz LJQDNHXRVSMIHV-UHFFFAOYSA-N 1 1 199.298 -0.112 40 0 ABABMO CC(=O)N1CCC([N@@H+](C)CCN)CC1 79405582 166259547 /nfs/dbraw/zinc/25/95/47/166259547.db2.gz LJQDNHXRVSMIHV-UHFFFAOYSA-N 1 1 199.298 -0.112 40 0 ABABMO CC(=O)N1CCC[N@@H+](CCO)CC1 49934208 166260973 /nfs/dbraw/zinc/26/09/73/166260973.db2.gz UWBNINOKIATCAB-UHFFFAOYSA-N 1 1 186.255 -0.467 40 0 ABABMO CC(=O)N1CC[N@H+](CCO)[C@H](C)C1 79419872 166261010 /nfs/dbraw/zinc/26/10/10/166261010.db2.gz QYVAITBNQDMRET-MRVPVSSYSA-N 1 1 186.255 -0.469 40 0 ABABMO CC(=O)N1CC[N@@H+](CCO)[C@H](C)C1 79419872 166261012 /nfs/dbraw/zinc/26/10/12/166261012.db2.gz QYVAITBNQDMRET-MRVPVSSYSA-N 1 1 186.255 -0.469 40 0 ABABMO CC(=O)N1CC[N@@H+](CCO)C[C@H]1C 79419865 166261198 /nfs/dbraw/zinc/26/11/98/166261198.db2.gz IUVYFHGVFWHMMW-MRVPVSSYSA-N 1 1 186.255 -0.469 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