smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[C@@H](O)C[NH2+]Cc1nnn(C)n1 235249433 571707713 /nfs/dbraw/zinc/70/77/13/571707713.db2.gz IKNMCSBJPDGYEG-RXMQYKEDSA-N 1 2 171.204 -1.320 20 0 AAADLO C[NH+](CC(N)=O)CC(N)=O 34368835 572076811 /nfs/dbraw/zinc/07/68/11/572076811.db2.gz QGBQVGSSDBYCTO-UHFFFAOYSA-N 1 2 145.162 -2.111 20 0 AAADLO CCONC(=O)CNC(=O)C[NH3+] 83116719 572194716 /nfs/dbraw/zinc/19/47/16/572194716.db2.gz MJRGHFNFXQEKRW-UHFFFAOYSA-N 1 2 175.188 -1.871 20 0 AAADLO CC[N@H+](CC(N)=O)CC(=O)NC 42267579 572234406 /nfs/dbraw/zinc/23/44/06/572234406.db2.gz YHUOKTBARHEFRS-UHFFFAOYSA-N 1 2 173.216 -1.460 20 0 AAADLO CC[N@@H+](CC(N)=O)CC(=O)NC 42267579 572234410 /nfs/dbraw/zinc/23/44/10/572234410.db2.gz YHUOKTBARHEFRS-UHFFFAOYSA-N 1 2 173.216 -1.460 20 0 AAADLO Cc1nonc1C[NH2+]C(CO)CO 83693449 572375606 /nfs/dbraw/zinc/37/56/06/572375606.db2.gz OMXICYLGVYNRKV-UHFFFAOYSA-N 1 2 187.199 -1.179 20 0 AAADLO OCC(CO)[NH2+]Cc1csnn1 83692158 572376313 /nfs/dbraw/zinc/37/63/13/572376313.db2.gz FBELVLSVRPIFDM-UHFFFAOYSA-N 1 2 189.240 -1.019 20 0 AAADLO OCC(CO)[NH2+]Cc1c[nH]cn1 83693137 572376423 /nfs/dbraw/zinc/37/64/23/572376423.db2.gz FBRFWBRTKSXCDQ-UHFFFAOYSA-N 1 2 171.200 -1.148 20 0 AAADLO OCC(CO)[NH2+]Cc1ccn[nH]1 83693052 572376963 /nfs/dbraw/zinc/37/69/63/572376963.db2.gz JDFOZERCPRZTHF-UHFFFAOYSA-N 1 2 171.200 -1.148 20 0 AAADLO OCC(CO)[NH2+]Cc1ncccn1 83694829 572379314 /nfs/dbraw/zinc/37/93/14/572379314.db2.gz OSXLRNCSMWEANK-UHFFFAOYSA-N 1 2 183.211 -1.081 20 0 AAADLO C[C@@H]([NH2+]Cc1ncnn1C)C(N)=O 83970623 572470830 /nfs/dbraw/zinc/47/08/30/572470830.db2.gz UJDDMJFSYRRSOB-RXMQYKEDSA-N 1 2 183.215 -1.222 20 0 AAADLO CN(C)C(=O)C[NH2+]Cc1ncnn1C 83970536 572471046 /nfs/dbraw/zinc/47/10/46/572471046.db2.gz ALCCWUZXTDNMPP-UHFFFAOYSA-N 1 2 197.242 -1.007 20 0 AAADLO Cn1ncnc1C[NH2+]C(CO)CO 83971247 572471622 /nfs/dbraw/zinc/47/16/22/572471622.db2.gz 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/nfs/dbraw/zinc/85/38/41/572853841.db2.gz KJGRPBGVZGVPHV-UHFFFAOYSA-N 1 2 172.188 -1.478 20 0 AAADLO C[N@@H+](CCO)Cc1nc(=O)[nH][nH]1 308146211 572853845 /nfs/dbraw/zinc/85/38/45/572853845.db2.gz KJGRPBGVZGVPHV-UHFFFAOYSA-N 1 2 172.188 -1.478 20 0 AAADLO C[N@H+](CC(N)=O)CC(=O)N1CCC1 308145883 572855051 /nfs/dbraw/zinc/85/50/51/572855051.db2.gz AFNNBODBURRLLF-UHFFFAOYSA-N 1 2 185.227 -1.364 20 0 AAADLO C[N@@H+](CC(N)=O)CC(=O)N1CCC1 308145883 572855054 /nfs/dbraw/zinc/85/50/54/572855054.db2.gz AFNNBODBURRLLF-UHFFFAOYSA-N 1 2 185.227 -1.364 20 0 AAADLO Cn1ncc(C[NH2+]C(CO)CO)n1 308179355 572903581 /nfs/dbraw/zinc/90/35/81/572903581.db2.gz BWNUFJNDHWPBLZ-UHFFFAOYSA-N 1 2 186.215 -1.742 20 0 AAADLO COC(=O)C[N@H+](C)[C@@H]1COC[C@H]1O 308186311 572913390 /nfs/dbraw/zinc/91/33/90/572913390.db2.gz JYPAHUHKGPMKOP-RNFRBKRXSA-N 1 2 189.211 -1.149 20 0 AAADLO COC(=O)C[N@@H+](C)[C@@H]1COC[C@H]1O 308186311 572913393 /nfs/dbraw/zinc/91/33/93/572913393.db2.gz JYPAHUHKGPMKOP-RNFRBKRXSA-N 1 2 189.211 -1.149 20 0 AAADLO C[C@H](C(N)=O)[N@H+](C)CC(N)=O 57893739 572936171 /nfs/dbraw/zinc/93/61/71/572936171.db2.gz PUJDAJGTQYVSTC-SCSAIBSYSA-N 1 2 159.189 -1.723 20 0 AAADLO C[C@H](C(N)=O)[N@@H+](C)CC(N)=O 57893739 572936175 /nfs/dbraw/zinc/93/61/75/572936175.db2.gz PUJDAJGTQYVSTC-SCSAIBSYSA-N 1 2 159.189 -1.723 20 0 AAADLO C[C@@H](C(N)=O)[N@H+](C)CC(N)=O 57893734 572936344 /nfs/dbraw/zinc/93/63/44/572936344.db2.gz PUJDAJGTQYVSTC-BYPYZUCNSA-N 1 2 159.189 -1.723 20 0 AAADLO C[C@@H](C(N)=O)[N@@H+](C)CC(N)=O 57893734 572936346 /nfs/dbraw/zinc/93/63/46/572936346.db2.gz PUJDAJGTQYVSTC-BYPYZUCNSA-N 1 2 159.189 -1.723 20 0 AAADLO C[N@@H+](CCO)Cc1nc(N)nc(N)n1 49633934 573015224 /nfs/dbraw/zinc/01/52/24/573015224.db2.gz IUIVRWCWFOZYHB-UHFFFAOYSA-N 1 2 198.230 -1.540 20 0 AAADLO NC(=O)C[N@@H+]1CCCNC(=O)C1 82382944 573016375 /nfs/dbraw/zinc/01/63/75/573016375.db2.gz JSVOEDZQFCENEL-UHFFFAOYSA-N 1 2 171.200 -1.706 20 0 AAADLO NC(=O)C[N@H+]1CCCNC(=O)C1 82382944 573016388 /nfs/dbraw/zinc/01/63/88/573016388.db2.gz JSVOEDZQFCENEL-UHFFFAOYSA-N 1 2 171.200 -1.706 20 0 AAADLO C[C@H](C(N)=O)[N@H+]1CCCNC(=O)C1 82382941 573018998 /nfs/dbraw/zinc/01/89/98/573018998.db2.gz DYXAIJPPEGXVJQ-ZCFIWIBFSA-N 1 2 185.227 -1.318 20 0 AAADLO C[C@H](C(N)=O)[N@@H+]1CCCNC(=O)C1 82382941 573018993 /nfs/dbraw/zinc/01/89/93/573018993.db2.gz DYXAIJPPEGXVJQ-ZCFIWIBFSA-N 1 2 185.227 -1.318 20 0 AAADLO C[C@@H](C(N)=O)[N@@H+]1CCCNC(=O)C1 82382940 573019260 /nfs/dbraw/zinc/01/92/60/573019260.db2.gz DYXAIJPPEGXVJQ-LURJTMIESA-N 1 2 185.227 -1.318 20 0 AAADLO C[C@@H](C(N)=O)[N@H+]1CCCNC(=O)C1 82382940 573019265 /nfs/dbraw/zinc/01/92/65/573019265.db2.gz DYXAIJPPEGXVJQ-LURJTMIESA-N 1 2 185.227 -1.318 20 0 AAADLO COC(=O)C(C)(C)[NH2+]C[C@H](O)CO 308249189 573050716 /nfs/dbraw/zinc/05/07/16/573050716.db2.gz AUZPBGVHBZFNSR-LURJTMIESA-N 1 2 191.227 -1.119 20 0 AAADLO NC(=O)C[N@H+]1CCN2C(=O)CC[C@H]2C1 123520488 573055441 /nfs/dbraw/zinc/05/54/41/573055441.db2.gz OEEPEYHVHXXIQT-ZETCQYMHSA-N 1 2 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195.226 -1.077 20 0 AAADLO Cn1cc(C[NH2+]C2(C(N)=O)CC2)nn1 308761792 573832990 /nfs/dbraw/zinc/83/29/90/573832990.db2.gz YFSQQYDCIABNNT-UHFFFAOYSA-N 1 2 195.226 -1.077 20 0 AAADLO C[N@H+](CC(N)=O)CC(=O)NC1CC1 48583444 574008844 /nfs/dbraw/zinc/00/88/44/574008844.db2.gz QFTUPVQLFQZTPZ-UHFFFAOYSA-N 1 2 185.227 -1.318 20 0 AAADLO C[N@@H+](CC(N)=O)CC(=O)NC1CC1 48583444 574008850 /nfs/dbraw/zinc/00/88/50/574008850.db2.gz QFTUPVQLFQZTPZ-UHFFFAOYSA-N 1 2 185.227 -1.318 20 0 AAADLO CC(C)[NH+](CC(N)=O)CC(N)=O 48776778 574013740 /nfs/dbraw/zinc/01/37/40/574013740.db2.gz QDPWVIRIPMLYLY-UHFFFAOYSA-N 1 2 173.216 -1.333 20 0 AAADLO O=C(CO)NCC[NH+]1CCOCC1 49806232 486734882 /nfs/dbraw/zinc/73/48/82/486734882.db2.gz WKVGWMHJWFIRIK-UHFFFAOYSA-N 1 2 188.227 -1.573 20 0 AAADLO CC[C@@H](C(N)=O)[N@@H+](C)CC(=O)NC 61679035 486762480 /nfs/dbraw/zinc/76/24/80/486762480.db2.gz LQIKMEAVGGLMMC-LURJTMIESA-N 1 2 187.243 -1.072 20 0 AAADLO CC[C@@H](C(N)=O)[N@H+](C)CC(=O)NC 61679035 486762475 /nfs/dbraw/zinc/76/24/75/486762475.db2.gz LQIKMEAVGGLMMC-LURJTMIESA-N 1 2 187.243 -1.072 20 0 AAADLO CC[C@H](C(N)=O)[N@H+](C)CC(=O)NC 61679036 486762680 /nfs/dbraw/zinc/76/26/80/486762680.db2.gz LQIKMEAVGGLMMC-ZCFIWIBFSA-N 1 2 187.243 -1.072 20 0 AAADLO CC[C@H](C(N)=O)[N@@H+](C)CC(=O)NC 61679036 486762686 /nfs/dbraw/zinc/76/26/86/486762686.db2.gz LQIKMEAVGGLMMC-ZCFIWIBFSA-N 1 2 187.243 -1.072 20 0 AAADLO Cc1[nH]c(C(=O)NC(CO)CO)c[nH+]1 680451176 486985162 /nfs/dbraw/zinc/98/51/62/486985162.db2.gz CFGSFGXYKWMWKR-UHFFFAOYSA-N 1 2 199.210 -1.199 20 0 AAADLO CNC(=O)C[N@H+](C)[C@H]1CCCNC1=O 682093827 487045352 /nfs/dbraw/zinc/04/53/52/487045352.db2.gz RVVWDPMSOSQUBQ-ZETCQYMHSA-N 1 2 199.254 -1.057 20 0 AAADLO CNC(=O)C[N@@H+](C)[C@H]1CCCNC1=O 682093827 487045354 /nfs/dbraw/zinc/04/53/54/487045354.db2.gz RVVWDPMSOSQUBQ-ZETCQYMHSA-N 1 2 199.254 -1.057 20 0 AAADLO CNC(=O)C[N@H+](C)[C@@H]1CCCNC1=O 682093826 487046192 /nfs/dbraw/zinc/04/61/92/487046192.db2.gz RVVWDPMSOSQUBQ-SSDOTTSWSA-N 1 2 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/nfs/dbraw/zinc/51/20/49/582512049.db2.gz QHQCRJPMCGFQAP-UHFFFAOYSA-N 1 2 199.254 -1.056 20 0 AAADLO CN(C)C(=O)C[N@@H+]1CCCNC(=O)C1 726791169 582512097 /nfs/dbraw/zinc/51/20/97/582512097.db2.gz JFAUFPMIYAWBLJ-UHFFFAOYSA-N 1 2 199.254 -1.104 20 0 AAADLO CN(C)C(=O)C[N@H+]1CCCNC(=O)C1 726791169 582512099 /nfs/dbraw/zinc/51/20/99/582512099.db2.gz JFAUFPMIYAWBLJ-UHFFFAOYSA-N 1 2 199.254 -1.104 20 0 AAADLO C[NH+](C)CC(=O)O[C@H]1CNOC1 819749130 583015435 /nfs/dbraw/zinc/01/54/35/583015435.db2.gz NGSJULXGMPLUOH-LURJTMIESA-N 1 2 174.200 -1.005 20 0 AAADLO C[C@@H]1CN(C(=O)C(N)=O)CC[N@@H+]1C 820295481 583020106 /nfs/dbraw/zinc/02/01/06/583020106.db2.gz LGWXEOLXLQDBHI-ZCFIWIBFSA-N 1 2 185.227 -1.366 20 0 AAADLO C[C@@H]1CN(C(=O)C(N)=O)CC[N@H+]1C 820295481 583020107 /nfs/dbraw/zinc/02/01/07/583020107.db2.gz LGWXEOLXLQDBHI-ZCFIWIBFSA-N 1 2 185.227 -1.366 20 0 AAADLO C[C@H]1CN(C(=O)C(N)=O)CC[N@@H+]1C 820295480 583020160 /nfs/dbraw/zinc/02/01/60/583020160.db2.gz LGWXEOLXLQDBHI-LURJTMIESA-N 1 2 185.227 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