smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CN1Cc2cccc([N+](=O)[O-])c2C1=O 116753069 537970832 /nfs/dbraw/zinc/97/08/32/537970832.db2.gz FLHSVHDSGAKTQZ-UHFFFAOYSA-N 0 0 192.174 1.180 20 5 ADBDRN O=[N+]([O-])c1c[nH]cc1C(F)(F)F 217023881 538192052 /nfs/dbraw/zinc/19/20/52/538192052.db2.gz QRDUOOLAFKKXIY-UHFFFAOYSA-N 0 0 180.085 1.942 20 5 ADBDRN CC(C)CSCCC(=O)NO 379269540 541337427 /nfs/dbraw/zinc/33/74/27/541337427.db2.gz ULFCYEQDYBADGL-UHFFFAOYSA-N 0 0 177.269 1.271 20 5 ADBDRN O=[N+]([O-])c1ccn(-c2nccs2)n1 306338607 757062131 /nfs/dbraw/zinc/06/21/31/757062131.db2.gz IYQXGPIXQUWMLJ-UHFFFAOYSA-N 0 0 196.191 1.237 20 5 ADBDRN Cc1ccccc1NCC[N+](=O)[O-] 687808064 757319870 /nfs/dbraw/zinc/31/98/70/757319870.db2.gz XSFXNYSTANHERE-UHFFFAOYSA-N 0 0 180.207 1.684 20 5 ADBDRN Cc1nc(NC2CC2)ncc1[N+](=O)[O-] 1117795390 757648170 /nfs/dbraw/zinc/64/81/70/757648170.db2.gz SYWIHMNNRVQFIL-UHFFFAOYSA-N 0 0 194.194 1.268 20 5 ADBDRN CC(=O)OCc1cccnc1[N+](=O)[O-] 1119325535 757764933 /nfs/dbraw/zinc/76/49/33/757764933.db2.gz TTYWIDIURRYNHR-UHFFFAOYSA-N 0 0 196.162 1.053 20 5 ADBDRN CCOCCC1(C(=O)NO)CCC1 393562083 573753239 /nfs/dbraw/zinc/75/32/39/573753239.db2.gz GMPCZLMNXGYBKH-UHFFFAOYSA-N 0 0 187.239 1.089 20 5 ADBDRN CNc1cccc(NC)c1[N+](=O)[O-] 87807347 574041406 /nfs/dbraw/zinc/04/14/06/574041406.db2.gz MLWNGVWPCQRLEU-UHFFFAOYSA-N 0 0 181.195 1.678 20 5 in-vitro ADBDRN CNc1nc2ccccn2c1[N+](=O)[O-] 306761333 673914406 /nfs/dbraw/zinc/91/44/06/673914406.db2.gz RUNSMQWNLGJPJF-UHFFFAOYSA-N 0 0 192.178 1.284 20 5 ADBDRN CC(C)Cn1ccnc1[N+](=O)[O-] 307399154 673918966 /nfs/dbraw/zinc/91/89/66/673918966.db2.gz VNWLUTCGVGZVHJ-UHFFFAOYSA-N 0 0 169.184 1.447 20 5 ADBDRN CCCN(C)c1c([N+](=O)[O-])cnn1C 892121631 673935796 /nfs/dbraw/zinc/93/57/96/673935796.db2.gz UNEUTFWZOCIHIB-UHFFFAOYSA-N 0 0 198.226 1.175 20 5 ADBDRN CCc1ccc(CCC(=O)NO)cc1 168565136 673943904 /nfs/dbraw/zinc/94/39/04/673943904.db2.gz YCYHXCGLQLQBHS-UHFFFAOYSA-N 0 0 193.246 1.687 20 5 ADBDRN CCNc1nc(C)ccc1[N+](=O)[O-] 88036086 673958504 /nfs/dbraw/zinc/95/85/04/673958504.db2.gz IRSSICOXEKXZMY-UHFFFAOYSA-N 0 0 181.195 1.730 20 5 ADBDRN CC(C)C(=O)Cn1ccnc1[N+](=O)[O-] 702723222 673981295 /nfs/dbraw/zinc/98/12/95/673981295.db2.gz OJEFYGABAUYOOQ-UHFFFAOYSA-N 0 0 197.194 1.016 20 5 ADBDRN CCCC(=O)Cn1ccnc1[N+](=O)[O-] 702723214 673981496 /nfs/dbraw/zinc/98/14/96/673981496.db2.gz NXKIMCLNGHJLAL-UHFFFAOYSA-N 0 0 197.194 1.161 20 5 ADBDRN Cc1ccoc1CN(C)CC[N+](=O)[O-] 930556049 674053169 /nfs/dbraw/zinc/05/31/69/674053169.db2.gz ZXNFGDCTUAAIFF-UHFFFAOYSA-N 0 0 198.222 1.297 20 5 ADBDRN O=[N+]([O-])CCn1cnc2c1CCCC2 930601988 674054195 /nfs/dbraw/zinc/05/41/95/674054195.db2.gz YBLDOIIQGWJJMV-UHFFFAOYSA-N 0 0 195.222 1.039 20 5 ADBDRN Cc1ncc([N+](=O)[O-])cc1F 306599928 1169484777 /nfs/dbraw/zinc/48/47/77/1169484777.db2.gz SJCCFRFKYXFPHW-UHFFFAOYSA-N 0 0 156.116 1.437 20 5 ADBDRN CC(C)c1nnc([C@@H]2CC2[N+](=O)[O-])o1 1118425479 1169784561 /nfs/dbraw/zinc/78/45/61/1169784561.db2.gz LLYNQZYUVRCPDM-PHDIDXHHSA-N 0 0 197.194 1.326 20 5 ADBDRN CC(C)CCn1cnc([N+](=O)[O-])n1 197371998 566275679 /nfs/dbraw/zinc/27/56/79/566275679.db2.gz QASDECOOMYRGNM-UHFFFAOYSA-N 0 0 184.199 1.232 20 5 ADBDRN O=[N+]([O-])C1C[C@H]1c1nnc(C2CC2)o1 1330067831 1170277445 /nfs/dbraw/zinc/27/74/45/1170277445.db2.gz YLJRIFYLAFUORQ-PHDIDXHHSA-N 0 0 195.178 1.080 20 5 ADBDRN Cc1nc(NC(C)C)ncc1[N+](=O)[O-] 1330576912 1170279413 /nfs/dbraw/zinc/27/94/13/1170279413.db2.gz SOUNOHZKTMRUBO-UHFFFAOYSA-N 0 0 196.210 1.514 20 5 ADBDRN CC[N@H+](CCC1CC1)CC[N+](=O)[O-] 1333342940 1170322275 /nfs/dbraw/zinc/32/22/75/1170322275.db2.gz SIETVBFTPRQVOS-UHFFFAOYSA-N 0 0 186.255 1.385 20 5 ADBDRN CC[S@@](=O)c1cccc([N+](=O)[O-])c1 1334874519 1170348177 /nfs/dbraw/zinc/34/81/77/1170348177.db2.gz VWIWXZUHXPITDH-CYBMUJFWSA-N 0 0 199.231 1.722 20 5 ADBDRN CC[S@](=O)c1cccc([N+](=O)[O-])c1 1334874520 1170348702 /nfs/dbraw/zinc/34/87/02/1170348702.db2.gz VWIWXZUHXPITDH-ZDUSSCGKSA-N 0 0 199.231 1.722 20 5 ADBDRN Cn1ncc([N+](=O)[O-])c1NC1CCC1 1515265825 1170612220 /nfs/dbraw/zinc/61/22/20/1170612220.db2.gz VPTNGDCAGUDTNS-UHFFFAOYSA-N 0 0 196.210 1.293 20 5 ADBDRN Cc1ccc(NCC[N+](=O)[O-])cc1 687727140 571889226 /nfs/dbraw/zinc/88/92/26/571889226.db2.gz BZQCJIVDYYOLPR-UHFFFAOYSA-N 0 0 180.207 1.684 20 5 ADBDRN COc1ccccc1NCC[N+](=O)[O-] 687727599 571891723 /nfs/dbraw/zinc/89/17/23/571891723.db2.gz UHJIDROWVCLZTP-UHFFFAOYSA-N 0 0 196.206 1.384 20 5 ADBDRN Cc1cccc(NCC[N+](=O)[O-])c1 687727595 571893868 /nfs/dbraw/zinc/89/38/68/571893868.db2.gz RIBUAHNWPXKTAX-UHFFFAOYSA-N 0 0 180.207 1.684 20 5 ADBDRN O=[N+]([O-])CC[NH2+]Cc1ccccc1 687727503 571896569 /nfs/dbraw/zinc/89/65/69/571896569.db2.gz TZMRWJWISZSXRQ-UHFFFAOYSA-N 0 0 180.207 1.053 20 5 ADBDRN COCc1ccccc1[N+](=O)[O-] 39254923 571917808 /nfs/dbraw/zinc/91/78/08/571917808.db2.gz VFHJARHVRLTATR-UHFFFAOYSA-N 0 0 167.164 1.741 20 5 ADBDRN COC(=O)Oc1cccnc1[N+](=O)[O-] 39117277 571938300 /nfs/dbraw/zinc/93/83/00/571938300.db2.gz PPTYTAHMWXEWNY-UHFFFAOYSA-N 0 0 198.134 1.135 20 5 ADBDRN CCN1CCc2cc([N+](=O)[O-])ccc21 78205308 572198603 /nfs/dbraw/zinc/19/86/03/572198603.db2.gz LXEXABXDEVZZEN-UHFFFAOYSA-N 0 0 192.218 1.977 20 5 ADBDRN Cc1c([N+](=O)[O-])cnc2c1CCO2 76603703 572409936 /nfs/dbraw/zinc/40/99/36/572409936.db2.gz ILPJQWVAVRLAOI-UHFFFAOYSA-N 0 0 180.163 1.233 20 5 ADBDRN CC(C)CCn1ncc([N+](=O)[O-])c1N 43669464 572940627 /nfs/dbraw/zinc/94/06/27/572940627.db2.gz IEQZYUVZHBJSIH-UHFFFAOYSA-N 0 0 198.226 1.420 20 5 ADBDRN Cc1nnc(-c2ccc([N+](=O)[O-])o2)o1 248021770 573159814 /nfs/dbraw/zinc/15/98/14/573159814.db2.gz MGPMZBLDKLFDKY-UHFFFAOYSA-N 0 0 195.134 1.546 20 5 ADBDRN CNc1cccc([N+](=O)[O-])c1F 514282134 573609546 /nfs/dbraw/zinc/60/95/46/573609546.db2.gz ZJJOIJWKCYEGJK-UHFFFAOYSA-N 0 0 170.143 1.776 20 5 ADBDRN C[C@H](NCC[N+](=O)[O-])c1cccnc1 308661887 573670288 /nfs/dbraw/zinc/67/02/88/573670288.db2.gz 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582478094 /nfs/dbraw/zinc/47/80/94/582478094.db2.gz PIZMVPWJRDCRSN-UHFFFAOYSA-N 0 0 198.226 1.396 20 5 ADBDRN CCCCC(=O)OCCC[N+](=O)[O-] 224135189 582481888 /nfs/dbraw/zinc/48/18/88/582481888.db2.gz QTPZFLKBWIGEIS-UHFFFAOYSA-N 0 0 189.211 1.387 20 5 ADBDRN C=C=CCNc1c([N+](=O)[O-])cnn1C 893942398 582509033 /nfs/dbraw/zinc/50/90/33/582509033.db2.gz GTJZNXWRFNVZRM-UHFFFAOYSA-N 0 0 194.194 1.081 20 5 ADBDRN Cc1cccc(OCC[N+](=O)[O-])c1 899230827 582558891 /nfs/dbraw/zinc/55/88/91/582558891.db2.gz LGOOFIFEMMFGJW-UHFFFAOYSA-N 0 0 181.191 1.651 20 5 ADBDRN O=[N+]([O-])CCOc1ccccc1F 899230782 582558915 /nfs/dbraw/zinc/55/89/15/582558915.db2.gz KNBMPWLGPCEDKA-UHFFFAOYSA-N 0 0 185.154 1.481 20 5 ADBDRN CCc1cccc(OCC[N+](=O)[O-])c1 899231274 582558926 /nfs/dbraw/zinc/55/89/26/582558926.db2.gz PMFYZZVIHOLXJO-UHFFFAOYSA-N 0 0 195.218 1.905 20 5 ADBDRN CCc1ccc(OCC[N+](=O)[O-])cc1 899231282 582558933 /nfs/dbraw/zinc/55/89/33/582558933.db2.gz PRRYOMYNCDZPJU-UHFFFAOYSA-N 0 0 195.218 1.905 20 5 ADBDRN Cc1cccc(C)c1OCC[N+](=O)[O-] 899231965 582559077 /nfs/dbraw/zinc/55/90/77/582559077.db2.gz VODXAUONDVQMBK-UHFFFAOYSA-N 0 0 195.218 1.959 20 5 ADBDRN O=[N+]([O-])CCOc1ccc(F)cc1 899232067 582559217 /nfs/dbraw/zinc/55/92/17/582559217.db2.gz WURVVMJCDFLXPB-UHFFFAOYSA-N 0 0 185.154 1.481 20 5 ADBDRN COc1cccc(OCC[N+](=O)[O-])c1 899231936 582559285 /nfs/dbraw/zinc/55/92/85/582559285.db2.gz VGEOSFNVSXBAPF-UHFFFAOYSA-N 0 0 197.190 1.351 20 5 ADBDRN COc1ccccc1OCC[N+](=O)[O-] 899232339 582559305 /nfs/dbraw/zinc/55/93/05/582559305.db2.gz ZULQFDHOMDELLQ-UHFFFAOYSA-N 0 0 197.190 1.351 20 5 ADBDRN Cc1cccc(OCC[N+](=O)[O-])c1C 899231919 582559311 /nfs/dbraw/zinc/55/93/11/582559311.db2.gz UWVFKRHYANZBNL-UHFFFAOYSA-N 0 0 195.218 1.959 20 5 ADBDRN Cc1ccc(F)cc1OCC[N+](=O)[O-] 899232767 582559313 /nfs/dbraw/zinc/55/93/13/582559313.db2.gz UTOVWADZYNKAII-UHFFFAOYSA-N 0 0 199.181 1.790 20 5 ADBDRN O=[N+]([O-])CCOc1cccc(F)c1 899232112 582559328 /nfs/dbraw/zinc/55/93/28/582559328.db2.gz 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/nfs/dbraw/zinc/56/41/33/582564133.db2.gz ILVCACDTGLUGIV-UHFFFAOYSA-N 0 0 198.266 1.529 20 5 ADBDRN CCCc1nccn1CC[N+](=O)[O-] 899880911 582564191 /nfs/dbraw/zinc/56/41/91/582564191.db2.gz RUBXJECWQFZMBY-UHFFFAOYSA-N 0 0 183.211 1.112 20 5 ADBDRN CC(C)(C)c1cn(CC[N+](=O)[O-])cn1 899894411 582564420 /nfs/dbraw/zinc/56/44/20/582564420.db2.gz ZOTDJEJUWGHZIC-UHFFFAOYSA-N 0 0 197.238 1.457 20 5 ADBDRN Cc1nn(CC[N+](=O)[O-])c(C)c1C 899884263 582564443 /nfs/dbraw/zinc/56/44/43/582564443.db2.gz YWGRQGLSTUNRHW-UHFFFAOYSA-N 0 0 183.211 1.085 20 5 ADBDRN Cc1ccc(SCC[N+](=O)[O-])nc1 899872270 582564474 /nfs/dbraw/zinc/56/44/74/582564474.db2.gz ZHCHXDAPVNRUSQ-UHFFFAOYSA-N 0 0 198.247 1.759 20 5 ADBDRN CCC1(CC)CN(CC[N+](=O)[O-])C1 899886629 582564498 /nfs/dbraw/zinc/56/44/98/582564498.db2.gz KHGPWKZVNWEKHK-UHFFFAOYSA-N 0 0 186.255 1.385 20 5 ADBDRN Cc1cnc(SCC[N+](=O)[O-])nc1 899881813 582564526 /nfs/dbraw/zinc/56/45/26/582564526.db2.gz RGYIONNHBRSTOV-UHFFFAOYSA-N 0 0 199.235 1.154 20 5 ADBDRN CC1(C)C[N@H+](CC[N+](=O)[O-])[C@H]1C1CC1 899886153 582564622 /nfs/dbraw/zinc/56/46/22/582564622.db2.gz RAPGGKRRDBBURN-VIFPVBQESA-N 0 0 198.266 1.384 20 5 ADBDRN Cc1cccnc1SCC[N+](=O)[O-] 899886926 582564869 /nfs/dbraw/zinc/56/48/69/582564869.db2.gz XFRRWUHJGNVDNY-UHFFFAOYSA-N 0 0 198.247 1.759 20 5 ADBDRN CC(C)c1nccn1CC[N+](=O)[O-] 899881313 582564889 /nfs/dbraw/zinc/56/48/89/582564889.db2.gz XZXXKFRLEHIVDM-UHFFFAOYSA-N 0 0 183.211 1.283 20 5 ADBDRN CC(C)=CCSCC[N+](=O)[O-] 899883405 582564894 /nfs/dbraw/zinc/56/48/94/582564894.db2.gz LZJJDZBUMBULLA-UHFFFAOYSA-N 0 0 175.253 1.963 20 5 ADBDRN CC1(C)C[N@H+](CC[N+](=O)[O-])[C@@H]1C1CC1 899885952 582564896 /nfs/dbraw/zinc/56/48/96/582564896.db2.gz RAPGGKRRDBBURN-SECBINFHSA-N 0 0 198.266 1.384 20 5 ADBDRN Cc1cn(CC[N+](=O)[O-])nc1Cl 899892945 582565429 /nfs/dbraw/zinc/56/54/29/582565429.db2.gz QXDRNCJVHAHLEK-UHFFFAOYSA-N 0 0 189.602 1.122 20 5 ADBDRN O=[N+]([O-])CCSc1ccc(O)cc1 901472471 582586404 /nfs/dbraw/zinc/58/64/04/582586404.db2.gz 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