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]([NH3+])CNC(=O)[C@@H]([NH3+])CC(=O)[O-] 1592958562 980066410 /nfs/dbraw/zinc/06/64/10/980066410.db2.gz QGGMVTVWVBQMFE-UHNVWZDZSA-N 1 0 189.215 -1.748 20 0 AAADRO C[C@H]([NH3+])CNC(=O)[C@@H]([NH3+])CC(=O)[O-] 1592958563 980066450 /nfs/dbraw/zinc/06/64/50/980066450.db2.gz QGGMVTVWVBQMFE-WHFBIAKZSA-N 1 0 189.215 -1.748 20 0 AAADRO CNC(=O)C[NH2+]C[C@@H](O)COC 70558685 571691043 /nfs/dbraw/zinc/69/10/43/571691043.db2.gz JPZWYHOKCJVZEG-ZCFIWIBFSA-N 1 0 176.216 -1.671 20 0 AAADRO COC[C@@H](O)C[NH2+][C@@H](C)C(N)=O 70558732 571691544 /nfs/dbraw/zinc/69/15/44/571691544.db2.gz YNKJWAZTUNSVEN-WDSKDSINSA-N 1 0 176.216 -1.543 20 0 AAADRO COC[C@H](O)C[NH2+]C[C@H](C)O 70558706 571691902 /nfs/dbraw/zinc/69/19/02/571691902.db2.gz JBUXYRORVJWAQR-NKWVEPMBSA-N 1 0 163.217 -1.036 20 0 AAADRO CNC(=O)[C@@H](C)[NH2+]C[C@@H](O)COC 70558833 571692247 /nfs/dbraw/zinc/69/22/47/571692247.db2.gz CLCXHPIDGCMAME-RNFRBKRXSA-N 1 0 190.243 -1.282 20 0 AAADRO CNC(=O)CC[NH2+]C[C@H](O)COC 70558942 571692279 /nfs/dbraw/zinc/69/22/79/571692279.db2.gz QFIUKSDBNRMGOK-ZETCQYMHSA-N 1 0 190.243 -1.281 20 0 AAADRO CCNC(=O)C[NH2+]C[C@@H](O)COC 70558739 571692283 /nfs/dbraw/zinc/69/22/83/571692283.db2.gz JNXGDUWOEGSTGW-SSDOTTSWSA-N 1 0 190.243 -1.281 20 0 AAADRO COC[C@@H](O)C[NH2+]CC(=O)N(C)C 70558686 571692428 /nfs/dbraw/zinc/69/24/28/571692428.db2.gz ACAIGKQOLRGSJS-ZETCQYMHSA-N 1 0 190.243 -1.329 20 0 AAADRO COC[C@H](O)C[NH2+]C[C@@H](C)O 70558707 571692443 /nfs/dbraw/zinc/69/24/43/571692443.db2.gz JBUXYRORVJWAQR-RNFRBKRXSA-N 1 0 163.217 -1.036 20 0 AAADRO CNC(=O)[C@H](C)[NH2+]C[C@H](O)COC 70558830 571692527 /nfs/dbraw/zinc/69/25/27/571692527.db2.gz CLCXHPIDGCMAME-BQBZGAKWSA-N 1 0 190.243 -1.282 20 0 AAADRO COC[C@H](O)C[NH2+]CC(=O)N(C)C 70558687 571692642 /nfs/dbraw/zinc/69/26/42/571692642.db2.gz ACAIGKQOLRGSJS-SSDOTTSWSA-N 1 0 190.243 -1.329 20 0 AAADRO CNC(=O)[C@H](C)[NH2+]C[C@@H](O)COC 70558832 571692679 /nfs/dbraw/zinc/69/26/79/571692679.db2.gz CLCXHPIDGCMAME-NKWVEPMBSA-N 1 0 190.243 -1.282 20 0 AAADRO CNC(=O)CC[NH2+]C[C@@H](O)COC 70558943 571692751 /nfs/dbraw/zinc/69/27/51/571692751.db2.gz QFIUKSDBNRMGOK-SSDOTTSWSA-N 1 0 190.243 -1.281 20 0 AAADRO COC[C@@H](O)C[NH2+]C[C@@H](C)O 70558705 571692803 /nfs/dbraw/zinc/69/28/03/571692803.db2.gz JBUXYRORVJWAQR-RQJHMYQMSA-N 1 0 163.217 -1.036 20 0 AAADRO CNC(=O)[C@@H](C)[NH2+]C[C@H](O)COC 70558831 571692922 /nfs/dbraw/zinc/69/29/22/571692922.db2.gz CLCXHPIDGCMAME-RQJHMYQMSA-N 1 0 190.243 -1.282 20 0 AAADRO CNC(=O)C[NH2+]C[C@H](O)COC 70558684 571693055 /nfs/dbraw/zinc/69/30/55/571693055.db2.gz JPZWYHOKCJVZEG-LURJTMIESA-N 1 0 176.216 -1.671 20 0 AAADRO COC[C@H](O)C[NH2+]CCC(N)=O 70558736 571693372 /nfs/dbraw/zinc/69/33/72/571693372.db2.gz GENAMBVEMQYREM-ZCFIWIBFSA-N 1 0 176.216 -1.541 20 0 AAADRO COC[C@H](O)C[NH2+][C@@H](C)C(N)=O 70558734 571693409 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[NH3+]C[C@@H]1CS(=O)(=O)CC(=O)N1 214181917 571727938 /nfs/dbraw/zinc/72/79/38/571727938.db2.gz QFULPSMAWBTVHL-SCSAIBSYSA-N 1 0 178.213 -2.142 20 0 AAADRO CN(CC[NH3+])C(=O)c1cn[nH]n1 70842571 571733798 /nfs/dbraw/zinc/73/37/98/571733798.db2.gz OWNJVPBPPWBGTD-UHFFFAOYSA-N 1 0 169.188 -1.165 20 0 AAADRO CNC(=O)CNC(=O)C[NH2+]C 37207523 571738485 /nfs/dbraw/zinc/73/84/85/571738485.db2.gz IZCVODDIXKCMAL-UHFFFAOYSA-N 1 0 159.189 -1.932 20 0 AAADRO CNC(=O)CNC(=O)[C@@H]1CCC[NH2+]1 37208149 571742481 /nfs/dbraw/zinc/74/24/81/571742481.db2.gz XKZPIFBKRCSXGW-LURJTMIESA-N 1 0 185.227 -1.399 20 0 AAADRO CNC(=O)CNC(=O)[C@H]1CCC[NH2+]1 37208150 571742844 /nfs/dbraw/zinc/74/28/44/571742844.db2.gz XKZPIFBKRCSXGW-ZCFIWIBFSA-N 1 0 185.227 -1.399 20 0 AAADRO CC[C@H]([NH3+])C(=O)N1CC[C@H]1C(N)=O 13675971 571748270 /nfs/dbraw/zinc/74/82/70/571748270.db2.gz QCELZHAGYBGGKT-WDSKDSINSA-N 1 0 185.227 -1.190 20 0 AAADRO [NH3+]CCC(=O)NCCc1nnc[nH]1 70819727 571760271 /nfs/dbraw/zinc/76/02/71/571760271.db2.gz 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234371430 571793286 /nfs/dbraw/zinc/79/32/86/571793286.db2.gz NZAHFSQJZXVONS-SECBINFHSA-N 1 0 199.254 -1.070 20 0 AAADRO C[NH2+]CC(=O)N1CC[C@](C)(C(N)=O)C1 234371571 571793390 /nfs/dbraw/zinc/79/33/90/571793390.db2.gz NZAHFSQJZXVONS-VIFPVBQESA-N 1 0 199.254 -1.070 20 0 AAADRO CN(CCOCC[NH3+])S(N)(=O)=O 301020431 571800099 /nfs/dbraw/zinc/80/00/99/571800099.db2.gz KAHNNAADYMPGKM-UHFFFAOYSA-N 1 0 197.260 -1.903 20 0 AAADRO CN(CCCO)C(=O)COCC[NH3+] 301023962 571801038 /nfs/dbraw/zinc/80/10/38/571801038.db2.gz RALPYEXCNAVYNJ-UHFFFAOYSA-N 1 0 190.243 -1.198 20 0 AAADRO CC(C)NC(=O)CNC(=O)C[NH3+] 35121740 571802637 /nfs/dbraw/zinc/80/26/37/571802637.db2.gz QSNMIBDLDKNARF-UHFFFAOYSA-N 1 0 173.216 -1.414 20 0 AAADRO C[C@H](O)C[NH2+]C[C@H](O)CO 37853024 571806939 /nfs/dbraw/zinc/80/69/39/571806939.db2.gz IGQVLRDBPUNJQQ-WDSKDSINSA-N 1 0 149.190 -1.690 20 0 AAADRO OCCC[NH2+][C@@H]1COC[C@H]1O 37888887 571810142 /nfs/dbraw/zinc/81/01/42/571810142.db2.gz QSUZJUMVLLHIFV-RNFRBKRXSA-N 1 0 161.201 -1.282 20 0 AAADRO C[C@H]([NH3+])C(=O)N[C@@H]1COCC[C@H]1O 710923021 571815683 /nfs/dbraw/zinc/81/56/83/571815683.db2.gz IFHQEKDNFIVQFT-RRKCRQDMSA-N 1 0 188.227 -1.400 20 0 AAADRO C[C@@H]([NH3+])C(=O)N[C@@H]1COCC[C@H]1O 710923003 571815688 /nfs/dbraw/zinc/81/56/88/571815688.db2.gz IFHQEKDNFIVQFT-FSDSQADBSA-N 1 0 188.227 -1.400 20 0 AAADRO [NH3+][C@H]1CON(CCO)C1=O 3641250 571817297 /nfs/dbraw/zinc/81/72/97/571817297.db2.gz HUAHJKSSACMWTL-BYPYZUCNSA-N 1 0 146.146 -1.920 20 0 AAADRO [NH3+][C@@H]1CON(CCO)C1=O 3641249 571818713 /nfs/dbraw/zinc/81/87/13/571818713.db2.gz HUAHJKSSACMWTL-SCSAIBSYSA-N 1 0 146.146 -1.920 20 0 AAADRO C[C@@H]1CN(CCn2cnnn2)C[C@H]1[NH3+] 712578285 571842993 /nfs/dbraw/zinc/84/29/93/571842993.db2.gz ZVKCHIXIROFGKX-HTQZYQBOSA-N 1 0 196.258 -1.048 20 0 AAADRO C[S@@](=O)CC[C@H]([NH3+])C(N)=O 38788906 571854351 /nfs/dbraw/zinc/85/43/51/571854351.db2.gz XZNDEVAEXYVPLG-MFXDVPHUSA-N 1 0 164.230 -1.432 20 0 AAADRO NC(=O)CC[NH2+]CCn1cnnn1 712611896 571859137 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301054144 571878971 /nfs/dbraw/zinc/87/89/71/571878971.db2.gz ZTZLLTUPXUGDKS-UHFFFAOYSA-N 1 0 161.205 -1.028 20 0 AAADRO C[N@H+](CCCO)C[C@H](O)CO 300752554 571879165 /nfs/dbraw/zinc/87/91/65/571879165.db2.gz HZEQDQBIGVFLHV-ZETCQYMHSA-N 1 0 163.217 -1.346 20 0 AAADRO C[C@H](C[NH3+])C(=O)N1CC[C@H](C(N)=O)C1 235444047 571907978 /nfs/dbraw/zinc/90/79/78/571907978.db2.gz GNAYRNQESKEHRQ-RQJHMYQMSA-N 1 0 199.254 -1.085 20 0 AAADRO COC[C@H]([NH3+])C(=O)NCCCCO 234728212 571908809 /nfs/dbraw/zinc/90/88/09/571908809.db2.gz WVJFCNFKTPSPIM-ZETCQYMHSA-N 1 0 190.243 -1.151 20 0 AAADRO C[C@H](C[NH3+])C(=O)N1CC[C@@H](C(N)=O)C1 235443944 571909986 /nfs/dbraw/zinc/90/99/86/571909986.db2.gz GNAYRNQESKEHRQ-RNFRBKRXSA-N 1 0 199.254 -1.085 20 0 AAADRO C[NH+](C)CC(=O)NCCC(N)=O 113831609 571940879 /nfs/dbraw/zinc/94/08/79/571940879.db2.gz MHDUALPEXMMVEJ-UHFFFAOYSA-N 1 0 173.216 -1.460 20 0 AAADRO COCC(=O)NC[C@H](O)C[NH3+] 220939322 571943571 /nfs/dbraw/zinc/94/35/71/571943571.db2.gz GZXOLSQKVFDUMX-RXMQYKEDSA-N 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308827874 574031561 /nfs/dbraw/zinc/03/15/61/574031561.db2.gz IKKICMYKCLGLQB-UHFFFAOYSA-N 1 0 196.210 -1.198 20 0 AAADRO CNC(=O)CNC(=O)[C@H]1CC[N@H+](C)C1 1116055487 757588909 /nfs/dbraw/zinc/58/89/09/757588909.db2.gz KJUUZWYUSNJREL-ZETCQYMHSA-N 1 0 199.254 -1.200 20 0 AAADRO CNC(=O)CNC(=O)[C@@H]1CC[N@H+](C)C1 1116055484 757593152 /nfs/dbraw/zinc/59/31/52/757593152.db2.gz KJUUZWYUSNJREL-SSDOTTSWSA-N 1 0 199.254 -1.200 20 0 AAADRO CC[C@H](O)C[NH2+]CC(=O)NCCO 1118179219 757654162 /nfs/dbraw/zinc/65/41/62/757654162.db2.gz NSBYZHUHSAVKAE-ZETCQYMHSA-N 1 0 190.243 -1.545 20 0 AAADRO CC[C@H](O)C[NH2+][C@@H](CO)C(=O)NC 1118179543 757653192 /nfs/dbraw/zinc/65/31/92/757653192.db2.gz XUSVZFZCXKKKCC-BQBZGAKWSA-N 1 0 190.243 -1.546 20 0 AAADRO C[NH2+]CCNC(=O)c1cnnn1C 1118140678 757653818 /nfs/dbraw/zinc/65/38/18/757653818.db2.gz HKJXIWRACLMZJD-UHFFFAOYSA-N 1 0 183.215 -1.236 20 0 AAADRO CNC(=O)CNC(=O)CC1(C[NH3+])CC1 1118181758 757655145 /nfs/dbraw/zinc/65/51/45/757655145.db2.gz 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-1.544 20 0 AAADRO COC(=O)COCCNC(N)=[NH2+] 1118977813 757718269 /nfs/dbraw/zinc/71/82/69/757718269.db2.gz FSTCIBMHUUCGCP-UHFFFAOYSA-N 1 0 175.188 -1.341 20 0 AAADRO Cn1ncnc1C(=O)N[C@@H]1CC[NH2+]C1 1118918223 757718916 /nfs/dbraw/zinc/71/89/16/757718916.db2.gz HOTCFWOMCXAZKN-ZCFIWIBFSA-N 1 0 195.226 -1.093 20 0 AAADRO O=C(CO)NCC[N@@H+]1CC[C@H](O)C1 1118903969 757719027 /nfs/dbraw/zinc/71/90/27/757719027.db2.gz BHJYEACFDAGVKD-ZETCQYMHSA-N 1 0 188.227 -1.839 20 0 AAADRO CNC(=O)C(=O)NC[C@@H](C)[NH3+] 1118844635 757720572 /nfs/dbraw/zinc/72/05/72/757720572.db2.gz LRPRTDZRTRLPAQ-SCSAIBSYSA-N 1 0 159.189 -1.804 20 0 AAADRO C[C@H]([NH3+])CN(C)Cc1nc(=O)n(C)[nH]1 1118896826 757721390 /nfs/dbraw/zinc/72/13/90/757721390.db2.gz HACIPEZTUYSHOK-LURJTMIESA-N 1 0 199.258 -1.113 20 0 AAADRO CCN(CC[NH3+])C(=O)C(=O)NC 1118978899 757722946 /nfs/dbraw/zinc/72/29/46/757722946.db2.gz MRMNBDOALHTVBH-UHFFFAOYSA-N 1 0 173.216 -1.460 20 0 AAADRO C[C@@H]([NH3+])CN(C)Cc1nc(=O)n(C)[nH]1 1118896827 757724685 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Cn1nnc(CNC(=O)C[NH+](C)C)n1 1326698657 1170242742 /nfs/dbraw/zinc/24/27/42/1170242742.db2.gz LZIXXQJMUMPARX-UHFFFAOYSA-N 1 0 198.230 -1.612 20 0 AAADRO NC(=O)[C@]1([NH2+]CCCO)CCOC1 1326728036 1170242780 /nfs/dbraw/zinc/24/27/80/1170242780.db2.gz JTKZEUODCOQPAP-QMMMGPOBSA-N 1 0 188.227 -1.397 20 0 AAADRO C[C@@H](C[NH3+])N(C)Cc1nc(=O)n(C)[nH]1 1326583223 1170242968 /nfs/dbraw/zinc/24/29/68/1170242968.db2.gz XBKHTRJUAJIWLM-LURJTMIESA-N 1 0 199.258 -1.113 20 0 AAADRO CNC(=O)CNC(=[NH2+])NCCOC 1326907779 1170244472 /nfs/dbraw/zinc/24/44/72/1170244472.db2.gz XWQGRVULBKSULN-UHFFFAOYSA-N 1 0 188.231 -1.507 20 0 AAADRO CC[C@@H](O)C[NH2+]C[C@H](O)C(=O)NC 1327004302 1170244809 /nfs/dbraw/zinc/24/48/09/1170244809.db2.gz KEKMYDOGHYUVSO-RQJHMYQMSA-N 1 0 190.243 -1.546 20 0 AAADRO CC[C@@H](O)C[NH2+]C[C@@H](O)C(=O)NC 1327004300 1170245148 /nfs/dbraw/zinc/24/51/48/1170245148.db2.gz KEKMYDOGHYUVSO-RNFRBKRXSA-N 1 0 190.243 -1.546 20 0 AAADRO CNC(=[NH2+])NCCN1C(=O)CNC1=O 1326940382 1170245537 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