smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COC(=O)c1cc(C)c(O)c(O)c1C 504210167 533752416 /nfs/dbraw/zinc/75/24/16/533752416.db2.gz QAKMMJACUDPNME-UHFFFAOYSA-N 0 0 196.202 1.501 50 10 ADCARN COc1ccc(N2CCOCC2)cc1 297059 536705051 /nfs/dbraw/zinc/70/50/51/536705051.db2.gz FAAUAMNUAFGPAR-UHFFFAOYSA-N 0 0 193.246 1.532 50 10 in-vitro ADCARN Cc1c(C=O)ccc(O)c1O 39059351 537830997 /nfs/dbraw/zinc/83/09/97/537830997.db2.gz OSYMDNUEVGSSKZ-UHFFFAOYSA-N 0 0 152.149 1.219 50 10 ADCARN CC(=O)C(O)=CC(=O)C1CCCCC1 721129217 537886487 /nfs/dbraw/zinc/88/64/87/537886487.db2.gz CLAYDSKJBFXPGB-UHFFFAOYSA-N 0 0 196.246 1.684 50 10 ADCARN Cc1c[nH]c(=O)n1-c1ccc(N)cc1 108267945 537962281 /nfs/dbraw/zinc/96/22/81/537962281.db2.gz SKOGZOYUUDQNLK-UHFFFAOYSA-N 0 0 189.218 1.469 50 10 ADCARN CN(C)C(=O)NCc1ccc(N)cc1 85955977 573214310 /nfs/dbraw/zinc/21/43/10/573214310.db2.gz CICKLQBBFXXGOJ-UHFFFAOYSA-N 0 0 193.250 1.040 50 10 ADCARN Cn1cc(Oc2ccc(N)cc2)cn1 124860766 573675763 /nfs/dbraw/zinc/67/57/63/573675763.db2.gz DCCRIZZKBMDQEG-UHFFFAOYSA-N 0 0 189.218 1.795 50 10 ADCARN CCCC(=O)C1=C(O)C(=O)CCC1 122643513 566263795 /nfs/dbraw/zinc/26/37/95/566263795.db2.gz LQGQBGCDAAPEEZ-ZETCQYMHSA-N 0 0 182.219 1.294 50 10 ADCARN CC(C)(C)C(=O)C1=C(O)C(=O)CCC1 122642334 566263831 /nfs/dbraw/zinc/26/38/31/566263831.db2.gz YLZMSEWKGDUKRY-ZETCQYMHSA-N 0 0 196.246 1.540 50 10 ADCARN CC(C)(C)C(=O)C1=C(O)C(=O)CCC1 122642125 566263884 /nfs/dbraw/zinc/26/38/84/566263884.db2.gz YLZMSEWKGDUKRY-SSDOTTSWSA-N 0 0 196.246 1.540 50 10 ADCARN CC(=O)C(O)=CC(=O)c1ccco1 122637087 566264088 /nfs/dbraw/zinc/26/40/88/566264088.db2.gz RPXMMJMTVLTGOL-UHFFFAOYSA-N 0 0 180.159 1.011 50 10 ADCARN CC(=O)C(O)=CC(=O)c1ccccc1 122641600 566264145 /nfs/dbraw/zinc/26/41/45/566264145.db2.gz YGHJJBLPGDRCEJ-UHFFFAOYSA-N 0 0 190.198 1.418 50 10 ADCARN CC(=O)C(O)=CC(=O)c1ccoc1C 122640652 566264340 /nfs/dbraw/zinc/26/43/40/566264340.db2.gz TYBMSNPWUSHGDI-UHFFFAOYSA-N 0 0 194.186 1.319 50 10 ADCARN CCCC(=O)C1=C(O)C(=O)CCC1 122643761 566264739 /nfs/dbraw/zinc/26/47/39/566264739.db2.gz LQGQBGCDAAPEEZ-SSDOTTSWSA-N 0 0 182.219 1.294 50 10 ADCARN CN(C)c1ccc(/C=C/C(N)=O)cc1 37389771 571776506 /nfs/dbraw/zinc/77/65/06/571776506.db2.gz OQIKSHKHQRDGMI-VMPITWQZSA-N 0 0 190.246 1.251 50 10 ADCARN Cc1ncnn1-c1ccc(N)cc1 39322637 571921219 /nfs/dbraw/zinc/92/12/19/571921219.db2.gz HZLUYSJQYXWRNC-UHFFFAOYSA-N 0 0 174.207 1.158 50 10 ADCARN CCOC(=O)c1ccc(O)c(O)c1C 238264727 573065611 /nfs/dbraw/zinc/06/56/11/573065611.db2.gz CKLPOQWRVMCOMX-UHFFFAOYSA-N 0 0 196.202 1.583 50 10 ADCARN NC(=S)Cc1ccc(N)cc1 83119193 573407517 /nfs/dbraw/zinc/40/75/17/573407517.db2.gz WVGPISGPROQYCT-UHFFFAOYSA-N 0 0 166.249 1.097 50 10 ADCARN CCCCC(=O)C(C)=O 1663926 574411373 /nfs/dbraw/zinc/41/13/73/574411373.db2.gz FJPGAMCQJNLTJC-UHFFFAOYSA-N 0 0 128.171 1.335 50 10 endogenous,in-man ADCARN CC(=O)C(=O)CC(C)C 2019498 574411706 /nfs/dbraw/zinc/41/17/06/574411706.db2.gz PQCLJXVUAWLNSV-UHFFFAOYSA-N 0 0 128.171 1.191 50 10 endogenous,in-man ADCARN Nc1ccc(N2CCOCC2)cc1 80614 132178404 /nfs/dbraw/zinc/17/84/04/132178404.db2.gz PHNDZBFLOPIMSM-UHFFFAOYSA-N 0 0 178.235 1.105 50 10 in-vitro ADCARN Nc1ccc(N2CCCCC2=O)cc1 11920100 132182438 /nfs/dbraw/zinc/18/24/38/132182438.db2.gz XWDUBOSLSYWJTR-UHFFFAOYSA-N 0 0 190.246 1.786 50 10 in-vitro ADCARN Nc1ccc(N2CCCNC2=O)cc1 19727520 132184746 /nfs/dbraw/zinc/18/47/46/132184746.db2.gz HLTPJQXCNWNFFI-UHFFFAOYSA-N 0 0 191.234 1.189 50 10 ADCARN Nc1ccc(N2CCSCC2)cc1 20256813 132185004 /nfs/dbraw/zinc/18/50/04/132185004.db2.gz RQXQMUUSQGCLPL-UHFFFAOYSA-N 0 0 194.303 1.822 50 10 in-vitro ADCARN C[C@H]1CN(c2ccc(N)cc2)CCO1 22141431 132185544 /nfs/dbraw/zinc/18/55/44/132185544.db2.gz QCCWJOTYPKCPHH-VIFPVBQESA-N 0 0 192.262 1.494 50 10 in-vitro ADCARN Nc1ccc(N2CCC(O)CC2)cc1 20267234 132185616 /nfs/dbraw/zinc/18/56/16/132185616.db2.gz BJXPIIDUCADEKU-UHFFFAOYSA-N 0 0 192.262 1.230 50 10 in-vitro ADCARN Nc1ccc(N2CCC[C@@H](O)C2)cc1 20267236 132185768 /nfs/dbraw/zinc/18/57/68/132185768.db2.gz GFPPPMAWVWTROZ-LLVKDONJSA-N 0 0 192.262 1.230 50 10 ADCARN Nc1ccc(N2CCC[C@H](O)C2)cc1 20267237 132185904 /nfs/dbraw/zinc/18/59/04/132185904.db2.gz GFPPPMAWVWTROZ-NSHDSACASA-N 0 0 192.262 1.230 50 10 ADCARN C[C@@H]1CN(c2ccc(N)cc2)CCO1 22141429 132186109 /nfs/dbraw/zinc/18/61/09/132186109.db2.gz QCCWJOTYPKCPHH-SECBINFHSA-N 0 0 192.262 1.494 50 10 in-vitro ADCARN C[C@H]1COCCN1c1ccc(N)cc1 35774374 132187814 /nfs/dbraw/zinc/18/78/14/132187814.db2.gz WGBSCVXEQLYCGH-VIFPVBQESA-N 0 0 192.262 1.494 50 10 in-vitro ADCARN C[C@@H]1COCCN1c1ccc(N)cc1 35774372 132188095 /nfs/dbraw/zinc/18/80/95/132188095.db2.gz WGBSCVXEQLYCGH-SECBINFHSA-N 0 0 192.262 1.494 50 10 in-vitro ADCARN Cc1cc(=O)oc2cc(O)c(O)cc12 58125 342925317 /nfs/dbraw/zinc/92/53/17/342925317.db2.gz KVOJTUXGYQVLAJ-UHFFFAOYSA-N 0 0 192.170 1.513 50 10 aggregator,biogenic,in-vitro ADCARN [O-][n+]1onc2ccc(Cl)cc21 155039 342928915 /nfs/dbraw/zinc/92/89/15/342928915.db2.gz CVHOKJCSOAHYAJ-UHFFFAOYSA-N 0 0 170.555 1.115 50 10 ADCARN CCOC(=O)Cc1ccc(N)cc1 157293 342929354 /nfs/dbraw/zinc/92/93/54/342929354.db2.gz CFNDVXUTYPXOPG-UHFFFAOYSA-N 0 0 179.219 1.374 50 10 in-vitro ADCARN [O-][n+]1onc2cc(Cl)ccc21 161245 342930174 /nfs/dbraw/zinc/93/01/74/342930174.db2.gz DHPQXIQZZCNOLI-UHFFFAOYSA-N 0 0 170.555 1.115 50 10 in-vitro ADCARN Oc1ccc(Cl)cc1O 388291 342935657 /nfs/dbraw/zinc/93/56/57/342935657.db2.gz WWOBYPKUYODHDG-UHFFFAOYSA-N 0 0 144.557 1.751 50 10 endogenous,in-man ADCARN Oc1cccc(Cl)c1O 895820 342941627 /nfs/dbraw/zinc/94/16/27/342941627.db2.gz GQKDZDYQXPOXEM-UHFFFAOYSA-N 0 0 144.557 1.751 50 10 in-vitro ADCARN C[NH+](C)Cc1cc(C(=O)[O-])ccc1O 1671172 342956402 /nfs/dbraw/zinc/95/64/02/342956402.db2.gz HOOAJZWFCABKPZ-UHFFFAOYSA-N 0 0 195.218 1.152 50 10 ADCARN Cc1nc(Cc2ccc(N)cc2)n[nH]1 15635704 343042570 /nfs/dbraw/zinc/04/25/70/343042570.db2.gz VAIGNZQZVNFCIC-UHFFFAOYSA-N 0 0 188.234 1.286 50 10 in-vitro ADCARN Cc1cnn(-c2ccc(N)cc2)c1 20217902 343069407 /nfs/dbraw/zinc/06/94/07/343069407.db2.gz ZRTXOXGWSWOXNV-UHFFFAOYSA-N 0 0 173.219 1.763 50 10 ADCARN CN(C)c1ccc2c(c1)CCN2 21948965 343075657 /nfs/dbraw/zinc/07/56/57/343075657.db2.gz LGAWJAFXFJNWOZ-UHFFFAOYSA-N 0 0 162.236 1.721 50 10 ADCARN Cc1ccc(C)n1-c1cn[nH]c1 35764345 343139000 /nfs/dbraw/zinc/13/90/00/343139000.db2.gz NSEVPTNVNQTETK-UHFFFAOYSA-N 0 0 161.208 1.817 50 10 in-vitro ADCARN Cc1cn(-c2ccc(N)cc2)cn1 91682331 343677914 /nfs/dbraw/zinc/67/79/14/343677914.db2.gz PJUPTRYCQKQLCI-UHFFFAOYSA-N 0 0 173.219 1.763 50 10 in-vitro ADCARN CC(C)C(=O)C1=C(O)C(=O)CCC1 132640305 343901940 /nfs/dbraw/zinc/90/19/40/343901940.db2.gz DQSPCRPWRINOIF-SSDOTTSWSA-N 0 0 182.219 1.150 50 10 ADCARN CC(C)C(=O)C1=C(O)C(=O)CCC1 132640105 343901965 /nfs/dbraw/zinc/90/19/65/343901965.db2.gz DQSPCRPWRINOIF-ZETCQYMHSA-N 0 0 182.219 1.150 50 10 ADCARN C=CC(=O)Nc1ccc(N)cc1 63063538 166159760 /nfs/dbraw/zinc/15/97/60/166159760.db2.gz WNVPACYPJUPHON-UHFFFAOYSA-N 0 0 162.192 1.393 50 10 ADCARN C=COc1ccc(N)cc1 47331 166212034 /nfs/dbraw/zinc/21/20/34/166212034.db2.gz QCTFMVJQPRXEII-UHFFFAOYSA-N 0 0 135.166 1.791 50 10 in-vitro ADCARN CC(=O)CCc1ccc(O)c(O)c1 13339773 166244607 /nfs/dbraw/zinc/24/46/07/166244607.db2.gz QIZQZQCADPIVCI-UHFFFAOYSA-N 0 0 180.203 1.619 50 10 biogenic ADCARN CC(=O)Cc1ccc(O)c(O)c1 2598081 166247334 /nfs/dbraw/zinc/24/73/34/166247334.db2.gz JQXBETDGCMQLMK-UHFFFAOYSA-N 0 0 166.176 1.229 50 10 endogenous,world ADCARN CC(=O)N(C)c1ccc(N)cc1 158151 166253308 /nfs/dbraw/zinc/25/33/08/166253308.db2.gz QFELUFGHFLYZEZ-UHFFFAOYSA-N 0 0 164.208 1.252 50 10 in-vitro ADCARN CC(=O)N1CCc2cccc(O)c2C1 40434598 166267372 /nfs/dbraw/zinc/26/73/72/166267372.db2.gz OJWXEAAIIQCQFH-UHFFFAOYSA-N 0 0 191.230 1.297 50 10 in-vitro ADCARN CC(=O)NCc1ccccc1O 14443921 166277363 /nfs/dbraw/zinc/27/73/63/166277363.db2.gz CLTHXCBZMXABDP-UHFFFAOYSA-N 0 0 165.192 1.028 50 10 ADCARN CC(=O)Nc1ccc(N)cc1 152946 166284312 /nfs/dbraw/zinc/28/43/12/166284312.db2.gz CHMBIJAOCISYEW-UHFFFAOYSA-N 0 0 150.181 1.227 50 10 in-vitro ADCARN CC(=O)Nc1ccc(O)c(O)c1 1557001 166284654 /nfs/dbraw/zinc/28/46/54/166284654.db2.gz IPFBMHOMTSBTSU-UHFFFAOYSA-N 0 0 167.164 1.056 50 10 in-vitro ADCARN CC(=O)OCCc1ccc(O)c(O)c1 5161433 166288207 /nfs/dbraw/zinc/28/82/07/166288207.db2.gz FGJGLFPNIZXRLV-UHFFFAOYSA-N 0 0 196.202 1.203 50 10 biogenic,in-vitro ADCARN CC(=O)Oc1ccc(N)cc1 5313959 166294577 /nfs/dbraw/zinc/29/45/77/166294577.db2.gz QVJWBJWRAPJXNM-UHFFFAOYSA-N 0 0 151.165 1.194 50 10 in-vitro ADCARN CC(=O)c1cc(C)c(O)c(O)c1 13334353 166317522 /nfs/dbraw/zinc/31/75/22/166317522.db2.gz UGPCNWVQKWIOAC-UHFFFAOYSA-N 0 0 166.176 1.609 50 10 ADCARN CC(=O)c1cc(O)c(O)c(O)c1 2009969 166318460 /nfs/dbraw/zinc/31/84/60/166318460.db2.gz IBKQQKPQRYUGBJ-UHFFFAOYSA-N 0 0 168.148 1.006 50 10 ADCARN CC(=O)c1cc(O)c(O)cc1O 1460500 166318657 /nfs/dbraw/zinc/31/86/57/166318657.db2.gz WCJLAYDOJJYRHF-UHFFFAOYSA-N 0 0 168.148 1.006 50 10 ADCARN CC(=O)c1ccc([O-])c(C[NH+](C)C)c1 34427764 166324026 /nfs/dbraw/zinc/32/40/26/166324026.db2.gz WAENDPRPZPEBQR-UHFFFAOYSA-N 0 0 193.246 1.656 50 10 ADCARN CC(=O)c1ccc(O)c(O)c1 900177 166324659 /nfs/dbraw/zinc/32/46/59/166324659.db2.gz UCQUAMAQHHEXGD-UHFFFAOYSA-N 0 0 152.149 1.300 50 10 endogenous,in-man ADCARN CC(=O)c1ccc(O)c(O)c1O 156821 166325643 /nfs/dbraw/zinc/32/56/43/166325643.db2.gz XIROXSOOOAZHLL-UHFFFAOYSA-N 0 0 168.148 1.006 50 10 biogenic,in-vitro ADCARN CC(=O)c1cccc(O)c1O 2573891 166327414 /nfs/dbraw/zinc/32/74/14/166327414.db2.gz HEJLFBLJYFSKCE-UHFFFAOYSA-N 0 0 152.149 1.300 50 10 endogenous,in-man ADCARN CC(=O)c1ccsc1N 39118642 166330400 /nfs/dbraw/zinc/33/04/00/166330400.db2.gz MCARDMQPIMTVKC-UHFFFAOYSA-N 0 0 141.195 1.533 50 10 in-vitro ADCARN CC(C)NC(=O)Cc1ccc(N)cc1 12480245 166529850 /nfs/dbraw/zinc/52/98/50/166529850.db2.gz GUKTXWPNNUNUOJ-UHFFFAOYSA-N 0 0 192.262 1.336 50 10 in-vitro ADCARN CC1(C)[C@@H]2CC[C@@]1(C)C(=O)C2=O 1555410 166700621 /nfs/dbraw/zinc/70/06/21/166700621.db2.gz VNQXSTWCDUXYEZ-LDWIPMOCSA-N 0 0 166.220 1.581 50 10 in-vitro ADCARN CCC(=O)N(C)c1ccc(N)cc1 20374173 166762294 /nfs/dbraw/zinc/76/22/94/166762294.db2.gz GNQLYIOPOBUPER-UHFFFAOYSA-N 0 0 178.235 1.642 50 10 ADCARN CCCN1C(=O)CSC1=S 5833685 166963207 /nfs/dbraw/zinc/96/32/07/166963207.db2.gz KKDLWQFJOGDMBI-UHFFFAOYSA-N 0 0 175.278 1.257 50 10 ADCARN CCCOC(=O)c1cccc(O)c1O 97096745 167011873 /nfs/dbraw/zinc/01/18/73/167011873.db2.gz QZHONAXLUWHXNE-UHFFFAOYSA-N 0 0 196.202 1.665 50 10 ADCARN CCCOC(=O)c1ccsc1N 2558535 167011922 /nfs/dbraw/zinc/01/19/22/167011922.db2.gz JGOBCSPWYIXHRX-UHFFFAOYSA-N 0 0 185.248 1.897 50 10 ADCARN CCN(C)c1ccc(N)cc1 20374539 167151071 /nfs/dbraw/zinc/15/10/71/167151071.db2.gz FBQOVLVRZVJLDE-UHFFFAOYSA-N 0 0 150.225 1.725 50 10 ADCARN CCN(CCO)c1ccc(N)cc1 404661 167190381 /nfs/dbraw/zinc/19/03/81/167190381.db2.gz WFXLRLQSHRNHCE-UHFFFAOYSA-N 0 0 180.251 1.087 50 10 in-vitro ADCARN CCN(N=O)c1ccc(O)c(O)c1 3981827 167195027 /nfs/dbraw/zinc/19/50/27/167195027.db2.gz ZTXUSFPBLYQDDN-UHFFFAOYSA-N 0 0 182.179 1.606 50 10 ADCARN CCNC(=O)NCc1ccc(N)cc1 37666355 167244063 /nfs/dbraw/zinc/24/40/63/167244063.db2.gz PAWXMMUWAPSTIM-UHFFFAOYSA-N 0 0 193.250 1.088 50 10 in-vitro ADCARN CC[NH2+]Cc1c([O-])cccc1F 238261096 167273506 /nfs/dbraw/zinc/27/35/06/167273506.db2.gz JHWRLTFUGFHIPR-UHFFFAOYSA-N 0 0 169.199 1.641 50 10 ADCARN CCNc1ccc(N)cc1 20381718 167310447 /nfs/dbraw/zinc/31/04/47/167310447.db2.gz SKIBELYSXFYZPS-UHFFFAOYSA-N 0 0 136.198 1.701 50 10 ADCARN CCOC(=O)/N=N/C(=O)OCC 97056137 167320307 /nfs/dbraw/zinc/32/03/07/167320307.db2.gz FAMRKDQNMBBFBR-BQYQJAHWSA-N 0 0 174.156 1.752 50 10 in-vitro ADCARN CCOC(=O)CCc1ccc(N)cc1 38866241 167331902 /nfs/dbraw/zinc/33/19/02/167331902.db2.gz NEXFMPAUGJAIHE-UHFFFAOYSA-N 0 0 193.246 1.765 50 10 in-vitro ADCARN CCOC(=O)COc1ccc(N)cc1 1672134 167335124 /nfs/dbraw/zinc/33/51/24/167335124.db2.gz IBGBOGKPIMZRRU-UHFFFAOYSA-N 0 0 195.218 1.211 50 10 in-vitro ADCARN CCOC(=O)N(C)c1ccc(N)cc1 20374335 167339993 /nfs/dbraw/zinc/33/99/93/167339993.db2.gz LEIXYDVFMCKKLG-UHFFFAOYSA-N 0 0 194.234 1.862 50 10 ADCARN CCOC(=O)Nc1ccc(N)cc1 2504750 167344797 /nfs/dbraw/zinc/34/47/97/167344797.db2.gz SABZQUOBNXDLDV-UHFFFAOYSA-N 0 0 180.207 1.837 50 10 in-vitro ADCARN CCOC(=O)C1=C(C)SCC1=O 195153 167365772 /nfs/dbraw/zinc/36/57/72/167365772.db2.gz ZQPCKKGNETVBMN-UHFFFAOYSA-N 0 0 186.232 1.939 50 10 in-vitro ADCARN CCOC(=O)c1ccc(O)c(O)c1 403548 167371560 /nfs/dbraw/zinc/37/15/60/167371560.db2.gz KBPUBCVJHFXPOC-UHFFFAOYSA-N 0 0 182.175 1.275 50 10 biogenic,in-vitro ADCARN CCOC(=O)c1cccc(O)c1O 161959 167371566 /nfs/dbraw/zinc/37/15/66/167371566.db2.gz RHMQSXRCGOZYND-UHFFFAOYSA-N 0 0 182.175 1.275 50 10 ADCARN CCOC(=O)c1ccsc1N 2380484 167371737 /nfs/dbraw/zinc/37/17/37/167371737.db2.gz MKJQYFVTEPGXIE-UHFFFAOYSA-N 0 0 171.221 1.507 50 10 in-vitro ADCARN CCOCC(=O)Nc1ccc(N)cc1 19255839 167382664 /nfs/dbraw/zinc/38/26/64/167382664.db2.gz WOVFLKLOFKVOKY-UHFFFAOYSA-N 0 0 194.234 1.244 50 10 ADCARN CCOCCOc1ccc(N)cc1 5657096 167395261 /nfs/dbraw/zinc/39/52/61/167395261.db2.gz SCFTZBNMULUNNP-UHFFFAOYSA-N 0 0 181.235 1.684 50 10 in-vitro ADCARN CCS(=O)(=O)Cc1ccc(N)cc1 35320258 167431354 /nfs/dbraw/zinc/43/13/54/167431354.db2.gz AFSWLHHKINPPFC-UHFFFAOYSA-N 0 0 199.275 1.204 50 10 in-vitro ADCARN CC[C@@H](C)N1C(=O)CSC1=S 11692207 167466924 /nfs/dbraw/zinc/46/69/24/167466924.db2.gz MXHQWZMSUCHFJN-RXMQYKEDSA-N 0 0 189.305 1.645 50 10 ADCARN CC[C@@H]1CCC(=O)C(=O)C1 101368410 167545305 /nfs/dbraw/zinc/54/53/05/167545305.db2.gz CJRJFSXOCHIINX-ZCFIWIBFSA-N 0 0 140.182 1.335 50 10 ADCARN CC[C@@H]1SC(=S)N(C)C1=O 1469670 167573470 /nfs/dbraw/zinc/57/34/70/167573470.db2.gz MQVIISRCYKKYBH-BYPYZUCNSA-N 0 0 175.278 1.255 50 10 ADCARN CC[C@H](C)N1C(=O)CSC1=S 11692208 167606510 /nfs/dbraw/zinc/60/65/10/167606510.db2.gz MXHQWZMSUCHFJN-YFKPBYRVSA-N 0 0 189.305 1.645 50 10 ADCARN CCc1cccc(O)c1O 896380 167750159 /nfs/dbraw/zinc/75/01/59/167750159.db2.gz UUCQGNWZASKXNN-UHFFFAOYSA-N 0 0 138.166 1.660 50 10 endogenous,in-man ADCARN CN(C(=O)C1CC1)c1ccc(N)cc1 26516415 167812587 /nfs/dbraw/zinc/81/25/87/167812587.db2.gz KMMDFRQPJNHPJN-UHFFFAOYSA-N 0 0 190.246 1.642 50 10 ADCARN C[NH+](C)Cc1c([O-])cccc1[N+](=O)[O-] 57105728 167845078 /nfs/dbraw/zinc/84/50/78/167845078.db2.gz QEFBLAZJRCGZGQ-UHFFFAOYSA-N 0 0 196.206 1.362 50 10 ADCARN CNC(=O)Nc1ccc(N)cc1 32626858 167965371 /nfs/dbraw/zinc/96/53/71/167965371.db2.gz PQRCDPOTCHWYAY-UHFFFAOYSA-N 0 0 165.196 1.020 50 10 in-vitro ADCARN CNc1ccccc1NC 71773610 168068919 /nfs/dbraw/zinc/06/89/19/168068919.db2.gz UMAPFAAAQBMYNJ-UHFFFAOYSA-N 0 0 136.198 1.770 50 10 ADCARN COC(=O)/C=C/c1ccc(O)c(O)c1 58222 168078627 /nfs/dbraw/zinc/07/86/27/168078627.db2.gz OCNYGKNIVPVPPX-HWKANZROSA-N 0 0 194.186 1.284 50 10 biogenic,in-vitro ADCARN COC(=O)CCCc1ccc(N)cc1 5318933 168086830 /nfs/dbraw/zinc/08/68/30/168086830.db2.gz CLKHQWJXESOLCJ-UHFFFAOYSA-N 0 0 193.246 1.765 50 10 in-vitro ADCARN COC(=O)CCOc1ccc(N)cc1 38055854 168088106 /nfs/dbraw/zinc/08/81/06/168088106.db2.gz BUXRTYMRNUWARN-UHFFFAOYSA-N 0 0 195.218 1.211 50 10 in-vitro ADCARN COC(=O)CCc1ccc(N)cc1 1575717 168089716 /nfs/dbraw/zinc/08/97/16/168089716.db2.gz LXHNQRGWWMORLQ-UHFFFAOYSA-N 0 0 179.219 1.374 50 10 in-vitro ADCARN COC(=O)N(C)Cc1ccc(N)cc1 35360343 168097894 /nfs/dbraw/zinc/09/78/94/168097894.db2.gz QBOKRAZDJDMMIE-UHFFFAOYSA-N 0 0 194.234 1.467 50 10 in-vitro ADCARN COC(=O)N(C)c1ccc(N)cc1 20374327 168099354 /nfs/dbraw/zinc/09/93/54/168099354.db2.gz ZKGGELKXEUSJSA-UHFFFAOYSA-N 0 0 180.207 1.471 50 10 in-vitro ADCARN COC(=O)NCc1ccc(N)cc1 21990912 168101428 /nfs/dbraw/zinc/10/14/28/168101428.db2.gz MFQVSXFZFMRDFR-UHFFFAOYSA-N 0 0 180.207 1.125 50 10 in-vitro ADCARN COC(=O)Nc1ccc(N)cc1 2243618 168103312 /nfs/dbraw/zinc/10/33/12/168103312.db2.gz UFDGMXHPQNDESO-UHFFFAOYSA-N 0 0 166.180 1.447 50 10 ADCARN COC(=O)[C@@H](C)Cc1ccc(N)cc1 95348407 168105514 /nfs/dbraw/zinc/10/55/14/168105514.db2.gz HKAZGLLLJSDUGU-QMMMGPOBSA-N 0 0 193.246 1.620 50 10 in-vitro ADCARN COC(=O)[C@H](C)Cc1ccc(N)cc1 95348408 168118087 /nfs/dbraw/zinc/11/80/87/168118087.db2.gz HKAZGLLLJSDUGU-MRVPVSSYSA-N 0 0 193.246 1.620 50 10 in-vitro ADCARN COC(=O)C1=CC(=O)CS1 39471571 168128823 /nfs/dbraw/zinc/12/88/23/168128823.db2.gz FWHWSIDEKGSJBP-UHFFFAOYSA-N 0 0 158.178 1.240 50 10 ADCARN COC(=O)c1ccc(O)c(O)c1C 98179755 168132075 /nfs/dbraw/zinc/13/20/75/168132075.db2.gz ONNFZKHTMFVKNY-UHFFFAOYSA-N 0 0 182.175 1.193 50 10 in-vitro ADCARN COC(=O)c1ccsc1N 115816 168135240 /nfs/dbraw/zinc/13/52/40/168135240.db2.gz DGGJQLCAYQCPDD-UHFFFAOYSA-N 0 0 157.194 1.117 50 10 in-vitro ADCARN COC(=O)C1=CSCC1=O 39241148 168137978 /nfs/dbraw/zinc/13/79/78/168137978.db2.gz LYDBGZWFDPWYOF-UHFFFAOYSA-N 0 0 158.178 1.240 50 10 ADCARN COC(=O)c1sc(C)cc1O 4039359 168138651 /nfs/dbraw/zinc/13/86/51/168138651.db2.gz PLTCMJBEOCSRII-UHFFFAOYSA-N 0 0 172.205 1.549 50 10 in-vitro ADCARN COC(=O)c1sc2c(c1O)CCC2 96029620 168138720 /nfs/dbraw/zinc/13/87/20/168138720.db2.gz ACANMVQHXWYSRD-UHFFFAOYSA-N 0 0 198.243 1.729 50 10 ADCARN COC(=O)c1sccc1O 105318 168139239 /nfs/dbraw/zinc/13/92/39/168139239.db2.gz SEMVRXMFCHXUMD-UHFFFAOYSA-N 0 0 158.178 1.240 50 10 ADCARN COC(=O)C1=C(O)C(=O)C(C)S1 34238057 168139482 /nfs/dbraw/zinc/13/94/82/168139482.db2.gz LQUSCGORGIWDCU-UHFFFAOYSA-N 0 0 188.204 1.254 50 10 ADCARN COC(=O)c1sc(C)c(C)c1O 51943298 168139816 /nfs/dbraw/zinc/13/98/16/168139816.db2.gz UKXGHKYPVCZEIW-UHFFFAOYSA-N 0 0 186.232 1.857 50 10 ADCARN COC1CN(c2ccc(N)cc2)C1 95908470 168146797 /nfs/dbraw/zinc/14/67/97/168146797.db2.gz FOYWCTYALHSAAH-UHFFFAOYSA-N 0 0 178.235 1.104 50 10 ADCARN COCCC(=O)Nc1ccc(N)cc1 22162408 168153101 /nfs/dbraw/zinc/15/31/01/168153101.db2.gz FSOOQKAYNBTFDD-UHFFFAOYSA-N 0 0 194.234 1.244 50 10 ADCARN COCCCNc1ccc(N)cc1 3075591 168155701 /nfs/dbraw/zinc/15/57/01/168155701.db2.gz WWKWAATYQKRQMJ-UHFFFAOYSA-N 0 0 180.251 1.717 50 10 ADCARN COCCCOc1ccc(N)cc1 14630125 168157727 /nfs/dbraw/zinc/15/77/27/168157727.db2.gz SXCYAPQCVXWDLG-UHFFFAOYSA-N 0 0 181.235 1.684 50 10 ADCARN COCCNc1ccc(N)cc1 33606249 168170239 /nfs/dbraw/zinc/17/02/39/168170239.db2.gz XCJRRZLPXALCIP-UHFFFAOYSA-N 0 0 166.224 1.327 50 10 ADCARN COCCOCc1ccc(N)cc1 19262910 168170464 /nfs/dbraw/zinc/17/04/64/168170464.db2.gz XPSJNVWRACBZSH-UHFFFAOYSA-N 0 0 181.235 1.432 50 10 ADCARN COCCOc1ccc(N)cc1 2030300 168171571 /nfs/dbraw/zinc/17/15/71/168171571.db2.gz DIOBEQCFVVJJBU-UHFFFAOYSA-N 0 0 167.208 1.294 50 10 in-vitro ADCARN COCCn1ccc2cc(N)ccc21 34978299 168176066 /nfs/dbraw/zinc/17/60/66/168176066.db2.gz HLKNJNODTDYLSV-UHFFFAOYSA-N 0 0 190.246 1.870 50 10 in-vitro ADCARN COCOc1ccc(N)cc1 39281356 168179436 /nfs/dbraw/zinc/17/94/36/168179436.db2.gz PMFXZWXKPPPNSW-UHFFFAOYSA-N 0 0 153.181 1.252 50 10 in-vitro ADCARN COC[C@@H](C)Oc1ccc(N)cc1 6678015 168183326 /nfs/dbraw/zinc/18/33/26/168183326.db2.gz WIMLZWMDNHDUKB-MRVPVSSYSA-N 0 0 181.235 1.683 50 10 in-vitro ADCARN COC[C@H](C)Oc1ccc(N)cc1 6678013 168189690 /nfs/dbraw/zinc/18/96/90/168189690.db2.gz WIMLZWMDNHDUKB-QMMMGPOBSA-N 0 0 181.235 1.683 50 10 in-vitro ADCARN COCc1ccc(N)cc1 22204322 168195171 /nfs/dbraw/zinc/19/51/71/168195171.db2.gz URSADVDNUKPSIK-UHFFFAOYSA-N 0 0 137.182 1.415 50 10 in-vitro ADCARN CO[C@@H]1CCN(c2ccc(N)cc2)C1 95908683 168208315 /nfs/dbraw/zinc/20/83/15/168208315.db2.gz QIEZCJHDXZIEHV-LLVKDONJSA-N 0 0 192.262 1.494 50 10 ADCARN CO[C@@]1(C)C=C[C@](C)(OC)O1 5736217 168212321 /nfs/dbraw/zinc/21/23/21/168212321.db2.gz MYPFDGJQUXKSFK-HTQZYQBOSA-N 0 0 158.197 1.298 50 10 ADCARN CO[C@H]1CCN(c2ccc(N)cc2)C1 95908684 168216948 /nfs/dbraw/zinc/21/69/48/168216948.db2.gz QIEZCJHDXZIEHV-NSHDSACASA-N 0 0 192.262 1.494 50 10 ADCARN CO[C@]1(C)C=C[C@@](C)(OC)O1 5764269 168221836 /nfs/dbraw/zinc/22/18/36/168221836.db2.gz MYPFDGJQUXKSFK-YUMQZZPRSA-N 0 0 158.197 1.298 50 10 ADCARN CO[C@]1(C)C=C[C@](C)(OC)O1 5736216 168221908 /nfs/dbraw/zinc/22/19/08/168221908.db2.gz MYPFDGJQUXKSFK-OCAPTIKFSA-N 0 0 158.197 1.298 50 10 ADCARN COc1cc(C(C)=O)cc(O)c1O 2038228 168229203 /nfs/dbraw/zinc/22/92/03/168229203.db2.gz APWNPKIBUXZTOW-UHFFFAOYSA-N 0 0 182.175 1.309 50 10 ADCARN COc1cc(O)c(O)cc1OC 13511222 168238016 /nfs/dbraw/zinc/23/80/16/168238016.db2.gz ASYWQJACGNQHIF-UHFFFAOYSA-N 0 0 170.164 1.115 50 10 in-vitro ADCARN COc1ccc(C(=O)C(C)=O)cc1 33952505 168244445 /nfs/dbraw/zinc/24/44/45/168244445.db2.gz YOJWSQBCJZWMIR-UHFFFAOYSA-N 0 0 178.187 1.467 50 10 in-vitro ADCARN COc1ccc(C(C)=O)c(O)c1O 1678785 168245582 /nfs/dbraw/zinc/24/55/82/168245582.db2.gz VCONERRCKOKCHE-UHFFFAOYSA-N 0 0 182.175 1.309 50 10 biogenic,in-vitro ADCARN COc1ccc(N(C)C)cc1N 22121913 168253528 /nfs/dbraw/zinc/25/35/28/168253528.db2.gz KSJMQUBTZAZILT-UHFFFAOYSA-N 0 0 166.224 1.343 50 10 ADCARN COc1ccc(N(C)C)cc1 281666 168254042 /nfs/dbraw/zinc/25/40/42/168254042.db2.gz ZTKDMNHEQMILPE-UHFFFAOYSA-N 0 0 151.209 1.761 50 10 in-vitro ADCARN COc1ccc(N2CC[C@@H](O)C2)cc1 72206490 168254050 /nfs/dbraw/zinc/25/40/50/168254050.db2.gz VSDNVBCNGBBBFS-SNVBAGLBSA-N 0 0 193.246 1.266 50 10 ADCARN COc1ccc(N(C)C)c(N)c1 22610962 168254184 /nfs/dbraw/zinc/25/41/84/168254184.db2.gz YEGNBGWUKGEOAJ-UHFFFAOYSA-N 0 0 166.224 1.343 50 10 ADCARN COc1ccc(N)cc1 4556034 168254392 /nfs/dbraw/zinc/25/43/92/168254392.db2.gz BHAAPTBBJKJZER-UHFFFAOYSA-N 0 0 123.155 1.277 50 10 endogenous,in-man ADCARN COc1ccc(N2CCCC2)cc1N 22121956 168254827 /nfs/dbraw/zinc/25/48/27/168254827.db2.gz LOFZWGMNZOSHOA-UHFFFAOYSA-N 0 0 192.262 1.878 50 10 ADCARN COc1ccc(N2CC[C@H](O)C2)cc1 72206489 168254851 /nfs/dbraw/zinc/25/48/51/168254851.db2.gz VSDNVBCNGBBBFS-JTQLQIEISA-N 0 0 193.246 1.266 50 10 ADCARN COc1cccc(O)c1O 391919 168271464 /nfs/dbraw/zinc/27/14/64/168271464.db2.gz LPYUENQFPVNPHY-UHFFFAOYSA-N 0 0 140.138 1.106 50 10 in-vitro ADCARN CS(=O)(=O)/N=N/c1ccccc1 34288273 168292351 /nfs/dbraw/zinc/29/23/51/168292351.db2.gz NCRNGYZMGWHUHU-CMDGGOBGSA-N 0 0 184.220 1.730 50 10 ADCARN CSc1ncc(C=O)s1 39063395 168316306 /nfs/dbraw/zinc/31/63/06/168316306.db2.gz ZCTRZOGRFFKGSJ-UHFFFAOYSA-N 0 0 159.235 1.678 50 10 ADCARN CSc1nccs1 2570798 168316478 /nfs/dbraw/zinc/31/64/78/168316478.db2.gz VQNOAXZUEKPSJC-UHFFFAOYSA-N 0 0 131.225 1.865 50 10 in-vitro ADCARN C[C@@H](Cc1ccc(N)cc1)[N+](=O)[O-] 34925587 168354288 /nfs/dbraw/zinc/35/42/88/168354288.db2.gz CYYZJAMRNSIRSN-ZETCQYMHSA-N 0 0 180.207 1.477 50 10 in-vitro ADCARN C[C@@H]([NH3+])c1c([O-])cccc1F 36949602 168368283 /nfs/dbraw/zinc/36/82/83/168368283.db2.gz OUEGFNFSWXSLJE-RXMQYKEDSA-N 0 0 155.172 1.551 50 10 ADCARN C[C@]12O[C@H]1C(=O)c1ccccc1C2=O 1692518 168692479 /nfs/dbraw/zinc/69/24/79/168692479.db2.gz NNUKDUBCRRYXDC-WDEREUQCSA-N 0 0 188.182 1.223 50 10 ADCARN Cc1ccc(C)c(O)c1O 71129833 168806069 /nfs/dbraw/zinc/80/60/69/168806069.db2.gz RGUZWBOJHNWZOK-UHFFFAOYSA-N 0 0 138.166 1.715 50 10 ADCARN Cc1ccc(C)n1-c1ccn(C)n1 37471995 168806893 /nfs/dbraw/zinc/80/68/93/168806893.db2.gz RXHSFTMENSSYLC-UHFFFAOYSA-N 0 0 175.235 1.828 50 10 in-vitro ADCARN Cc1ccc(O)c(O)c1 13512210 168829761 /nfs/dbraw/zinc/82/97/61/168829761.db2.gz ZBCATMYQYDCTIZ-UHFFFAOYSA-N 0 0 124.139 1.406 50 10 endogenous,in-man ADCARN Cc1ccc(O)c(O)c1C 22055488 168830204 /nfs/dbraw/zinc/83/02/04/168830204.db2.gz RYHGQTREHREIBC-UHFFFAOYSA-N 0 0 138.166 1.715 50 10 ADCARN Cc1cnn(Cc2ccc(N)cc2)c1 37676805 168916608 /nfs/dbraw/zinc/91/66/08/168916608.db2.gz QWPPDCVKEZUYQW-UHFFFAOYSA-N 0 0 187.246 1.822 50 10 in-vitro ADCARN Cc1cnnn1-c1ccc(N)cc1 12274229 168918216 /nfs/dbraw/zinc/91/82/16/168918216.db2.gz XSFRNUQETOFOJU-UHFFFAOYSA-N 0 0 174.207 1.158 50 10 in-vitro ADCARN Cc1noc(Cc2ccc(N)cc2)n1 21059700 169000834 /nfs/dbraw/zinc/00/08/34/169000834.db2.gz QKEOGBBBMDKPNY-UHFFFAOYSA-N 0 0 189.218 1.551 50 10 in-vitro ADCARN Cc1nonc1/N=N/c1nonc1C 4460104 169005954 /nfs/dbraw/zinc/00/59/54/169005954.db2.gz QSKCPVURGKOJTB-BQYQJAHWSA-N 0 0 194.154 1.485 50 10 ADCARN CC1SC=CC1=O 114540602 169016547 /nfs/dbraw/zinc/01/65/47/169016547.db2.gz MELVCTMNNIGRRP-UHFFFAOYSA-N 0 0 114.169 1.762 50 10 ADCARN Clc1cc2nonc2c2nonc12 12428350 169021521 /nfs/dbraw/zinc/02/15/21/169021521.db2.gz LWPGBZWRFVJTLH-UHFFFAOYSA-N 0 0 196.553 1.412 50 10 ADCARN Clc1ccc2nonc2c1 161280 169024009 /nfs/dbraw/zinc/02/40/09/169024009.db2.gz DGGUUSPCQWWLRM-UHFFFAOYSA-N 0 0 154.556 1.876 50 10 in-vitro ADCARN Cn1ccc2cc(N)ccc21 2512959 169048268 /nfs/dbraw/zinc/04/82/68/169048268.db2.gz PGTSGPCXPIFQEL-UHFFFAOYSA-N 0 0 146.193 1.761 50 10 in-vitro ADCARN N#CN[N+](=O)c1ccc(C(=O)[O-])cc1 104190211 169106619 /nfs/dbraw/zinc/10/66/19/169106619.db2.gz LDRFVNKBORCKQS-UHFFFAOYSA-N 0 0 191.146 1.460 50 10 ADCARN N#CC1=C(O)c2cccc3ccn(c23)C1 197951 169109461 /nfs/dbraw/zinc/10/94/61/169109461.db2.gz LINHVPOSFQWOBY-SECBINFHSA-N 0 0 196.209 1.977 50 10 ADCARN N#CC1=C(O)c2cccc3ccn(c23)C1 197947 169112903 /nfs/dbraw/zinc/11/29/03/169112903.db2.gz LINHVPOSFQWOBY-VIFPVBQESA-N 0 0 196.209 1.977 50 10 ADCARN [NH3+]Cc1cc(F)cc(F)c1[O-] 39125666 169220152 /nfs/dbraw/zinc/22/01/52/169220152.db2.gz AFHZHTNEFNRBJQ-UHFFFAOYSA-N 0 0 159.135 1.129 50 10 ADCARN [NH3+]Cc1cccc(Cl)c1[O-] 82846351 169224746 /nfs/dbraw/zinc/22/47/46/169224746.db2.gz KMKQZYBLFZSJKE-UHFFFAOYSA-N 0 0 157.600 1.504 50 10 ADCARN Nc1c(Cl)ccc2nonc12 12243770 169282378 /nfs/dbraw/zinc/28/23/78/169282378.db2.gz ZSWJSENIQJOSLN-UHFFFAOYSA-N 0 0 169.571 1.458 50 10 in-vitro ADCARN Nc1ccc(-n2ccnc2)cc1 77202 169290162 /nfs/dbraw/zinc/29/01/62/169290162.db2.gz LVOASPZGXNAHJI-UHFFFAOYSA-N 0 0 159.192 1.455 50 10 in-vitro ADCARN Nc1ccc(-n2ccccc2=O)cc1 21297787 169290414 /nfs/dbraw/zinc/29/04/14/169290414.db2.gz LXFHLDJQBIZFOP-UHFFFAOYSA-N 0 0 186.214 1.420 50 10 ADCARN Nc1ccc(-n2cccn2)cc1 158887 169290687 /nfs/dbraw/zinc/29/06/87/169290687.db2.gz CSFIQHZIFKIQNO-UHFFFAOYSA-N 0 0 159.192 1.455 50 10 in-vitro ADCARN Nc1ccc(CCn2ccnc2)cc1 4025452 169290887 /nfs/dbraw/zinc/29/08/87/169290887.db2.gz YUZWMTAPQJUKRY-UHFFFAOYSA-N 0 0 187.246 1.708 50 10 ADCARN Nc1ccc(CCCCO)cc1 34426677 169290955 /nfs/dbraw/zinc/29/09/55/169290955.db2.gz JPOVFJVXRISZEE-UHFFFAOYSA-N 0 0 165.236 1.584 50 10 in-vitro ADCARN Nc1ccc(CC(=O)NC2CC2)cc1 19092559 169291010 /nfs/dbraw/zinc/29/10/10/169291010.db2.gz BCIWCNHOPDDPPK-UHFFFAOYSA-N 0 0 190.246 1.090 50 10 in-vitro ADCARN Nc1ccc(CN2CCOCC2)cc1 19701980 169291034 /nfs/dbraw/zinc/29/10/34/169291034.db2.gz WNYFVEFUHMDIRQ-UHFFFAOYSA-N 0 0 192.262 1.101 50 10 in-vitro ADCARN Nc1ccc(CN2CCOC2=O)cc1 19841030 169291140 /nfs/dbraw/zinc/29/11/40/169291140.db2.gz WOIBIOHIFPYFSO-UHFFFAOYSA-N 0 0 192.218 1.221 50 10 in-vitro ADCARN Nc1ccc(CN2CCCC2=O)cc1 4245359 169291289 /nfs/dbraw/zinc/29/12/89/169291289.db2.gz RWFPMCRAKVAYMJ-UHFFFAOYSA-N 0 0 190.246 1.391 50 10 in-vitro ADCARN Nc1ccc(CCCO)cc1 16891907 169291624 /nfs/dbraw/zinc/29/16/24/169291624.db2.gz VTHAHSYNSNZPSI-UHFFFAOYSA-N 0 0 151.209 1.194 50 10 ADCARN Nc1ccc(O[C@H]2CCOC2)cc1 68577238 169292231 /nfs/dbraw/zinc/29/22/31/169292231.db2.gz KYHZUDAETBCVKW-JTQLQIEISA-N 0 0 179.219 1.437 50 10 in-vitro ADCARN Nc1ccc(NC(=O)C2CC2)cc1 8780031 169292289 /nfs/dbraw/zinc/29/22/89/169292289.db2.gz QKOLSDDMVFYWJC-UHFFFAOYSA-N 0 0 176.219 1.617 50 10 in-vitro ADCARN Nc1ccc(OC(F)F)cc1 167204 169292293 /nfs/dbraw/zinc/29/22/93/169292293.db2.gz NDEZTSHWEPQVBX-UHFFFAOYSA-N 0 0 159.135 1.870 50 10 in-vitro ADCARN Nc1ccc(Oc2ncccn2)cc1 1398397 169292315 /nfs/dbraw/zinc/29/23/15/169292315.db2.gz OYPOTUTZLSXURN-UHFFFAOYSA-N 0 0 187.202 1.851 50 10 in-vitro ADCARN Nc1ccc(OCC(F)F)cc1 5933315 169292519 /nfs/dbraw/zinc/29/25/19/169292519.db2.gz LJBLGEVQJBDSGH-UHFFFAOYSA-N 0 0 173.162 1.913 50 10 in-vitro ADCARN Nc1ccc(NC(=O)NC2CC2)cc1 12506108 169292526 /nfs/dbraw/zinc/29/25/26/169292526.db2.gz CMXMMZLCDAGGNQ-UHFFFAOYSA-N 0 0 191.234 1.553 50 10 in-vitro ADCARN Nc1ccc(OCCCO)cc1 34079877 169292555 /nfs/dbraw/zinc/29/25/55/169292555.db2.gz OHLRTNAZWWQJJT-UHFFFAOYSA-N 0 0 167.208 1.030 50 10 in-vitro ADCARN Nc1ccc(OC(CF)CF)cc1 2540322 169292595 /nfs/dbraw/zinc/29/25/95/169292595.db2.gz AKVABIOHSJGFAU-UHFFFAOYSA-N 0 0 187.189 1.955 50 10 ADCARN Nc1ccc(OC[C@@H]2CCCO2)cc1 4384328 169292806 /nfs/dbraw/zinc/29/28/06/169292806.db2.gz BDTTYRMUFWQXNJ-NSHDSACASA-N 0 0 193.246 1.827 50 10 in-vitro ADCARN Nc1ccc(Oc2cnccn2)cc1 20444289 169292813 /nfs/dbraw/zinc/29/28/13/169292813.db2.gz DRVPAFSPKIXURX-UHFFFAOYSA-N 0 0 187.202 1.851 50 10 in-vitro ADCARN Nc1ccc(OC[C@H]2CO2)cc1 20357552 169292836 /nfs/dbraw/zinc/29/28/36/169292836.db2.gz ALBWDNPLQOJPCK-VIFPVBQESA-N 0 0 165.192 1.046 50 10 ADCARN Nc1ccc(Nc2ncccn2)cc1 13356529 169292862 /nfs/dbraw/zinc/29/28/62/169292862.db2.gz UEXQBEVWFZKHNB-UHFFFAOYSA-N 0 0 186.218 1.802 50 10 biogenic,in-vitro ADCARN Nc1ccc(OC[C@H]2CCCO2)cc1 4384329 169292864 /nfs/dbraw/zinc/29/28/64/169292864.db2.gz BDTTYRMUFWQXNJ-LLVKDONJSA-N 0 0 193.246 1.827 50 10 in-vitro ADCARN Nc1ccc(OC[C@@H]2CCOC2)cc1 41045899 169292935 /nfs/dbraw/zinc/29/29/35/169292935.db2.gz JZXLBHLLFVRKDX-SECBINFHSA-N 0 0 193.246 1.684 50 10 in-vitro ADCARN Nc1ccc(OCCF)cc1 34450122 169292988 /nfs/dbraw/zinc/29/29/88/169292988.db2.gz MLFLCOQJVCANJG-UHFFFAOYSA-N 0 0 155.172 1.617 50 10 ADCARN Nc1ccc(N=O)cc1 5420834 169293035 /nfs/dbraw/zinc/29/30/35/169293035.db2.gz SALQMMXSINGXMI-UHFFFAOYSA-N 0 0 122.127 1.667 50 10 ADCARN Nc1ccc(O[C@@H]2CCOC2)cc1 68577236 169293042 /nfs/dbraw/zinc/29/30/42/169293042.db2.gz KYHZUDAETBCVKW-SNVBAGLBSA-N 0 0 179.219 1.437 50 10 in-vitro ADCARN Nc1ccc(Oc2ccncn2)cc1 39090311 169293098 /nfs/dbraw/zinc/29/30/98/169293098.db2.gz RGMQFHNZMUTILR-UHFFFAOYSA-N 0 0 187.202 1.851 50 10 ADCARN Nc1ccc(N2CCCC2=O)cc1 39083 169293131 /nfs/dbraw/zinc/29/31/31/169293131.db2.gz IOMOVAPYJQVJDK-UHFFFAOYSA-N 0 0 176.219 1.396 50 10 in-vitro ADCARN Nc1ccc(OC2COC2)cc1 71791882 169293150 /nfs/dbraw/zinc/29/31/50/169293150.db2.gz MEEYTJFWCZEPMN-UHFFFAOYSA-N 0 0 165.192 1.046 50 10 in-vitro ADCARN Nc1ccc(NC2CCOCC2)cc1 36319181 169293203 /nfs/dbraw/zinc/29/32/03/169293203.db2.gz FTXWFTJLCSYUIF-UHFFFAOYSA-N 0 0 192.262 1.860 50 10 in-vitro ADCARN Nc1ccc(OC[C@@H]2CO2)cc1 20357551 169293212 /nfs/dbraw/zinc/29/32/12/169293212.db2.gz ALBWDNPLQOJPCK-SECBINFHSA-N 0 0 165.192 1.046 50 10 ADCARN Nc1ccc(Oc2nncs2)cc1 69967071 169293216 /nfs/dbraw/zinc/29/32/16/169293216.db2.gz IPJQHEBFJPLRLZ-UHFFFAOYSA-N 0 0 193.231 1.913 50 10 ADCARN Nc1ccc(Oc2cccnn2)cc1 52831431 169293242 /nfs/dbraw/zinc/29/32/42/169293242.db2.gz BVBDCABSXKPGDN-UHFFFAOYSA-N 0 0 187.202 1.851 50 10 in-vitro ADCARN Nc1ccc(OC[C@H]2CCOC2)cc1 41045900 169293260 /nfs/dbraw/zinc/29/32/60/169293260.db2.gz JZXLBHLLFVRKDX-VIFPVBQESA-N 0 0 193.246 1.684 50 10 in-vitro ADCARN Nc1ccc(N2CCOC2=O)cc1 20213164 169293262 /nfs/dbraw/zinc/29/32/62/169293262.db2.gz DDCWSJXZZUOJRT-UHFFFAOYSA-N 0 0 178.191 1.225 50 10 in-vitro ADCARN Nc1ccc(OC2CCOCC2)cc1 12370474 169293272 /nfs/dbraw/zinc/29/32/72/169293272.db2.gz CCIFXNITZHWCRR-UHFFFAOYSA-N 0 0 193.246 1.827 50 10 in-vitro ADCARN Nc1ccc([N+](=O)[O-])cc1 3860644 169294119 /nfs/dbraw/zinc/29/41/19/169294119.db2.gz TYMLOMAKGOJONV-UHFFFAOYSA-N 0 0 138.126 1.177 50 10 in-vitro ADCARN Nc1ccc2c(ccn2CCO)c1 36949950 169294406 /nfs/dbraw/zinc/29/44/06/169294406.db2.gz PBXBPYUFLVXOHY-UHFFFAOYSA-N 0 0 176.219 1.216 50 10 in-vitro ADCARN Nc1nc2cc(Cl)ccc2oc1=O 196593887 169307404 /nfs/dbraw/zinc/30/74/04/169307404.db2.gz GLBMVQYBFMVRLZ-UHFFFAOYSA-N 0 0 196.593 1.424 50 10 ADCARN Nc1sccc1C(=O)NC1CC1 2522259 169313501 /nfs/dbraw/zinc/31/35/01/169313501.db2.gz INQNQYOYQKKZQT-UHFFFAOYSA-N 0 0 182.248 1.223 50 10 in-vitro ADCARN O=C(C(=O)c1ccco1)c1ccco1 1687010 169315810 /nfs/dbraw/zinc/31/58/10/169315810.db2.gz SXPUVBFQXJHYNS-UHFFFAOYSA-N 0 0 190.154 1.938 50 10 in-vitro ADCARN O=C(C(=O)C1CC1)c1ccccc1F 77286226 169316017 /nfs/dbraw/zinc/31/60/17/169316017.db2.gz FLCZRRMMACTIMB-UHFFFAOYSA-N 0 0 192.189 1.988 50 10 in-vitro ADCARN O=C1CC(=O)c2ccccc21 100012329 169369035 /nfs/dbraw/zinc/36/90/35/169369035.db2.gz UHKAJLSKXBADFT-UHFFFAOYSA-N 0 0 146.145 1.456 50 10 in-vitro ADCARN O=C1CCC(c2ccccc2O)=NN1 49597392 169369961 /nfs/dbraw/zinc/36/99/61/169369961.db2.gz ODMBJAQJBFQMEV-UHFFFAOYSA-N 0 0 190.202 1.006 50 10 ADCARN O=C1CCCCCC1=O 2508021 169370803 /nfs/dbraw/zinc/37/08/03/169370803.db2.gz SLOCIJOTBVAMAJ-UHFFFAOYSA-N 0 0 126.155 1.089 50 10 ADCARN O=C1CCN(/N=N/c2ccccc2)N1 100324813 169374198 /nfs/dbraw/zinc/37/41/98/169374198.db2.gz RLKVZCXQKRXZFM-ZRDIBKRKSA-N 0 0 190.206 1.422 50 10 ADCARN O=C1CCc2c1ccc(O)c2O 78808769 169376431 /nfs/dbraw/zinc/37/64/31/169376431.db2.gz VZODOCRNFNMTMB-UHFFFAOYSA-N 0 0 164.160 1.227 50 10 in-vitro ADCARN O=C1CCc2cc(O)c(O)cc21 35881892 169377835 /nfs/dbraw/zinc/37/78/35/169377835.db2.gz WMDAUVLSCBKCBO-UHFFFAOYSA-N 0 0 164.160 1.227 50 10 in-vitro ADCARN O=C1NC(=S)SC1=C1CCCC1 4021308 169384919 /nfs/dbraw/zinc/38/49/19/169384919.db2.gz GVQMNRSQVSQAKK-UHFFFAOYSA-N 0 0 199.300 1.962 50 10 ADCARN O=C1c2ccccc2-c2c1ccc[n+]2[O-] 188638 169393372 /nfs/dbraw/zinc/39/33/72/169393372.db2.gz GKBLGXGQNWRIKI-UHFFFAOYSA-N 0 0 197.193 1.531 50 10 ADCARN Oc1cc(Cl)cc(F)c1O 39127921 169456104 /nfs/dbraw/zinc/45/61/04/169456104.db2.gz VOKZKKQJYZTNAN-UHFFFAOYSA-N 0 0 162.547 1.890 50 10 in-vitro ADCARN Oc1cc2c(cc1O)NCC2 5161652 169456584 /nfs/dbraw/zinc/45/65/84/169456584.db2.gz VGSVNUGKHOVSPK-UHFFFAOYSA-N 0 0 151.165 1.066 50 10 endogenous,in-man ADCARN O=C1CC2=C(CCCC2)C(=O)N1 100026143 169456690 /nfs/dbraw/zinc/45/66/90/169456690.db2.gz KIBWBJZQFURZIF-UHFFFAOYSA-N 0 0 165.192 1.372 50 10 in-vitro ADCARN Oc1ccccc1O 13512214 169459039 /nfs/dbraw/zinc/45/90/39/169459039.db2.gz YCIMNLLNPGFGHC-UHFFFAOYSA-N 0 0 110.112 1.098 50 10 endogenous,in-man ADCARN Oc1ccccc1Cn1ccnc1 13283488 169459272 /nfs/dbraw/zinc/45/92/72/169459272.db2.gz JXYBKXKGODSOKU-UHFFFAOYSA-N 0 0 174.203 1.637 50 10 ADCARN O=C1C=CSC1 100048552 169460520 /nfs/dbraw/zinc/46/05/20/169460520.db2.gz HERSKCAGZCXYMC-UHFFFAOYSA-N 0 0 100.142 1.454 50 10 in-vitro ADCARN S=C(c1ccco1)N1CCOCC1 34013 169461682 /nfs/dbraw/zinc/46/16/82/169461682.db2.gz TXKXDMPAKRABEZ-UHFFFAOYSA-N 0 0 197.259 1.287 50 10 ADCARN N#[N+][N-]Cc1csc(=O)[nH]1 82238035 169469051 /nfs/dbraw/zinc/46/90/51/169469051.db2.gz GEASSJLPRNFLQQ-UHFFFAOYSA-N 0 0 156.170 1.247 50 10 ADCARN c1ccc2c(c1)NCCCN2 6732196 169479928 /nfs/dbraw/zinc/47/99/28/169479928.db2.gz WFDUOXJKEHADRT-UHFFFAOYSA-N 0 0 148.209 1.914 50 10 in-vitro ADCARN O=[N+]([O-])c1c(Cl)ccc2nonc12 1315397 170996952 /nfs/dbraw/zinc/99/69/52/170996952.db2.gz JJXNKZYCHQVCND-UHFFFAOYSA-N 0 0 199.553 1.784 50 10 in-vitro ADCARN CC(=O)C(=O)c1ccccc1 1683675 171000482 /nfs/dbraw/zinc/00/04/82/171000482.db2.gz BVQVLAIMHVDZEL-UHFFFAOYSA-N 0 0 148.161 1.458 50 10 endogenous,in-man ADCARN Oc1cccc(Br)c1O 2019194 171003276 /nfs/dbraw/zinc/00/32/76/171003276.db2.gz JPBDMIWPTFDFEU-UHFFFAOYSA-N 0 0 189.008 1.860 50 10 in-vitro ADCARN Oc1ccc(Br)cc1O 2018046 171003593 /nfs/dbraw/zinc/00/35/93/171003593.db2.gz AQVKHRQMAUJBBP-UHFFFAOYSA-N 0 0 189.008 1.860 50 10 in-vitro ADCARN CCOC=C1SC(=S)NC1=O 2799762 171008682 /nfs/dbraw/zinc/00/86/82/171008682.db2.gz BPNCBJFIFVKUAA-ARJAWSKDSA-N 0 0 189.261 1.012 50 10 ADCARN CNc1ccc(N)cc1 4262606 171011697 /nfs/dbraw/zinc/01/16/97/171011697.db2.gz VVYWUQOTMZEJRJ-UHFFFAOYSA-N 0 0 122.171 1.311 50 10 in-vitro ADCARN COc1ccc(O)c(O)c1 13376178 171027033 /nfs/dbraw/zinc/02/70/33/171027033.db2.gz JXZABYGWFNGNLB-UHFFFAOYSA-N 0 0 140.138 1.106 50 10 in-vitro ADCARN CC(=O)C(=O)c1ccc(F)cc1 15443479 171029948 /nfs/dbraw/zinc/02/99/48/171029948.db2.gz SUYYALHDOSIMTI-UHFFFAOYSA-N 0 0 166.151 1.597 50 10 in-vitro ADCARN CC(=O)C(=O)c1ccc(C)cc1 39234682 171077687 /nfs/dbraw/zinc/07/76/87/171077687.db2.gz QIFQXJRJVNMFLR-UHFFFAOYSA-N 0 0 162.188 1.767 50 10 in-vitro ADCARN CC(=O)C(=O)c1cccc(F)c1 58518064 171100911 /nfs/dbraw/zinc/10/09/11/171100911.db2.gz FVXJGNSSBYPBFW-UHFFFAOYSA-N 0 0 166.151 1.597 50 10 ADCARN COC(=O)c1[nH]c2c(c1C)CCCC2 138823147 171135408 /nfs/dbraw/zinc/13/54/08/171135408.db2.gz AFVQTXOEJYKYOL-UHFFFAOYSA-N 0 0 193.246 1.989 50 10 ADCARN Nc1ccc(N2CCC2=O)cc1 216711536 171181840 /nfs/dbraw/zinc/18/18/40/171181840.db2.gz DZYOSBHMMCZFBG-UHFFFAOYSA-N 0 0 162.192 1.006 50 10 in-vitro ADCARN Oc1c(O)c(O)c2ccccc2c1O 1593019 171215407 /nfs/dbraw/zinc/21/54/07/171215407.db2.gz PYNVYLAZKQQFLK-UHFFFAOYSA-N 0 0 192.170 1.662 50 10 ADCARN Cc1cc(C[NH3+])c([O-])c([N+](=O)[O-])c1 165613909 344267115 /nfs/dbraw/zinc/26/71/15/344267115.db2.gz WHMGPPOUFABNMF-UHFFFAOYSA-N 0 0 182.179 1.068 50 10 ADCARN CC(=O)CSc1nccs1 40677196 207352637 /nfs/dbraw/zinc/35/26/37/207352637.db2.gz CZSCYAJBYUGOPI-UHFFFAOYSA-N 0 0 173.262 1.824 50 10 ADCARN CC(=O)C(=O)Cc1ccc(F)cc1 84446100 325609470 /nfs/dbraw/zinc/60/94/70/325609470.db2.gz NRXWVKWTGXTHSS-UHFFFAOYSA-N 0 0 180.178 1.526 50 10 ADCARN C[NH+](C)Cc1cc(F)cc(F)c1[O-] 137749471 325623491 /nfs/dbraw/zinc/62/34/91/325623491.db2.gz ZNCGGZCJSXXNDY-UHFFFAOYSA-N 0 0 187.189 1.732 50 10 ADCARN CCc1ccc(O)c(O)c1 2501 342923724 /nfs/dbraw/zinc/92/37/24/342923724.db2.gz HFLGBNBLMBSXEM-UHFFFAOYSA-N 0 0 138.166 1.660 50 10 endogenous,in-man ADCARN CN(C)c1ccc(N)cc1 56911 342925532 /nfs/dbraw/zinc/92/55/32/342925532.db2.gz BZORFPDSXLZWJF-UHFFFAOYSA-N 0 0 136.198 1.335 50 10 endogenous,in-vitro ADCARN Cc1cc(=O)oc2c(O)c(O)ccc12 58124 342925580 /nfs/dbraw/zinc/92/55/80/342925580.db2.gz NWQBYMPNIJXFNQ-UHFFFAOYSA-N 0 0 192.170 1.513 50 10 biogenic,in-vitro ADCARN CCC(=O)Nc1ccc(N)cc1 123135 342927305 /nfs/dbraw/zinc/92/73/05/342927305.db2.gz MOUFEEIQCXUUMY-UHFFFAOYSA-N 0 0 164.208 1.617 50 10 in-vitro ADCARN CCCC(=O)c1cc(O)c(O)cc1O 156963 342929444 /nfs/dbraw/zinc/92/94/44/342929444.db2.gz SRUQARLMFOLRDN-UHFFFAOYSA-N 0 0 196.202 1.786 50 10 endogenous,in-man ADCARN Nc1ccc(Cn2cccn2)cc1 170354 342931257 /nfs/dbraw/zinc/93/12/57/342931257.db2.gz ISRYTHBRUSOVAB-UHFFFAOYSA-N 0 0 173.219 1.514 50 10 in-vitro ADCARN C[NH+](C)Cc1c(O)ccc2[nH]cnc12 229695 342931562 /nfs/dbraw/zinc/93/15/62/342931562.db2.gz YVMLHPJBYKLDSV-UHFFFAOYSA-N 0 0 191.234 1.330 50 10 ADCARN Nc1ccc(N2CCCC2)cc1 319800 342933330 /nfs/dbraw/zinc/93/33/30/342933330.db2.gz URAARCWOADCWLA-UHFFFAOYSA-N 0 0 162.236 1.869 50 10 in-vitro ADCARN Cc1cc(O)c(O)c(O)c1 391740 342936361 /nfs/dbraw/zinc/93/63/61/342936361.db2.gz NYUABOGYMWADSF-UHFFFAOYSA-N 0 0 140.138 1.112 50 10 in-vitro ADCARN Nc1ccc(Cn2ccnc2)cc1 1077916 342943195 /nfs/dbraw/zinc/94/31/95/342943195.db2.gz DGHAOTHIDTUSJY-UHFFFAOYSA-N 0 0 173.219 1.514 50 10 in-vivo ADCARN Cc1ccn(-c2ccc(N)cc2)n1 1442073 342945262 /nfs/dbraw/zinc/94/52/62/342945262.db2.gz GNUWZNUHWMLDSN-UHFFFAOYSA-N 0 0 173.219 1.763 50 10 in-vitro ADCARN CC[C@H]1SC(=S)N(C)C1=O 1469671 342945847 /nfs/dbraw/zinc/94/58/47/342945847.db2.gz MQVIISRCYKKYBH-SCSAIBSYSA-N 0 0 175.278 1.255 50 10 ADCARN CC(=O)C(=O)c1ccc([N+](=O)[O-])cc1 1529071 342946162 /nfs/dbraw/zinc/94/61/62/342946162.db2.gz WCQBWJSIZYUMDJ-UHFFFAOYSA-N 0 0 193.158 1.367 50 10 in-vitro ADCARN CC1(C)[C@H]2CC[C@]1(C)C(=O)C2=O 1555409 342947079 /nfs/dbraw/zinc/94/70/79/342947079.db2.gz VNQXSTWCDUXYEZ-QUBYGPBYSA-N 0 0 166.220 1.581 50 10 biogenic,in-vitro ADCARN C[C@H]1CCC(=O)N1c1ccc(N)cc1 1605289 342951605 /nfs/dbraw/zinc/95/16/05/342951605.db2.gz WVPDRVCSLZCQAW-QMMMGPOBSA-N 0 0 190.246 1.784 50 10 in-vitro ADCARN C[C@H]1CNc2ccccc2N1 1681132 342957870 /nfs/dbraw/zinc/95/78/70/342957870.db2.gz PFGRBAYSEQEFQN-ZETCQYMHSA-N 0 0 148.209 1.913 50 10 in-vitro ADCARN C[C@@]12O[C@@H]1C(=O)c1ccccc1C2=O 1692515 342959346 /nfs/dbraw/zinc/95/93/46/342959346.db2.gz NNUKDUBCRRYXDC-MNOVXSKESA-N 0 0 188.182 1.223 50 10 ADCARN CCCCN1C(=O)CSC1=S 1732235 342963056 /nfs/dbraw/zinc/96/30/56/342963056.db2.gz UTUUGODMVOQPEQ-UHFFFAOYSA-N 0 0 189.305 1.647 50 10 ADCARN CC1(C)C(=O)C(=O)c2ccccc21 2025655 342967190 /nfs/dbraw/zinc/96/71/90/342967190.db2.gz XEBYAZZOVDAJAQ-UHFFFAOYSA-N 0 0 174.199 1.730 50 10 ADCARN CC(C)N1C(=O)CSC1=S 2302695 342971263 /nfs/dbraw/zinc/97/12/63/342971263.db2.gz RDTCWIVFHBFWAI-UHFFFAOYSA-N 0 0 175.278 1.255 50 10 ADCARN CC(C)OC(=O)c1ccsc1N 2558534 342976481 /nfs/dbraw/zinc/97/64/81/342976481.db2.gz XDZGFDGFDORWCN-UHFFFAOYSA-N 0 0 185.248 1.896 50 10 in-vitro ADCARN CN(N=O)c1ccc(O)c(O)c1 3870870 342985338 /nfs/dbraw/zinc/98/53/38/342985338.db2.gz XAKAQCMEMMZUEO-UHFFFAOYSA-N 0 0 168.152 1.215 50 10 in-vitro ADCARN Cc1nccn1-c1ccc(N)cc1 4244867 342989764 /nfs/dbraw/zinc/98/97/64/342989764.db2.gz IEZCMVRWKNEHJB-UHFFFAOYSA-N 0 0 173.219 1.763 50 10 in-vitro ADCARN Cc1nccn1Cc1ccc(N)cc1 4244872 342989971 /nfs/dbraw/zinc/98/99/71/342989971.db2.gz KWSBIEFIWQOXTF-UHFFFAOYSA-N 0 0 187.246 1.822 50 10 in-vitro ADCARN Cc1ccc(S(=O)(=O)[N-][N+]#N)cc1 4984589 342997368 /nfs/dbraw/zinc/99/73/68/342997368.db2.gz NDLIRBZKZSDGSO-UHFFFAOYSA-N 0 0 197.219 1.994 50 10 ADCARN CCC(C)=C1SC(=S)NC1=O 5201175 342999891 /nfs/dbraw/zinc/99/98/91/342999891.db2.gz KYHPVTRYVXMKSZ-SNAWJCMRSA-N 0 0 187.289 1.818 50 10 ADCARN Cc1cc(=O)n(-c2ccc(N)cc2)[nH]1 5925899 343009903 /nfs/dbraw/zinc/00/99/03/343009903.db2.gz SDZQMVBRZRHNFM-UHFFFAOYSA-N 0 0 189.218 1.056 50 10 ADCARN Cc1ccc(O)c(O)c1O 6070738 343012399 /nfs/dbraw/zinc/01/23/99/343012399.db2.gz PHZREHARUPHHCU-UHFFFAOYSA-N 0 0 140.138 1.112 50 10 in-vitro ADCARN Cc1csc(-c2c[nH]nc2N)n1 8699897 343019965 /nfs/dbraw/zinc/01/99/65/343019965.db2.gz NKIPKFWIXYDXIL-UHFFFAOYSA-N 0 0 180.236 1.424 50 10 in-vitro ADCARN Cc1nnc(Cc2ccc(N)cc2)o1 10337164 343022225 /nfs/dbraw/zinc/02/22/25/343022225.db2.gz VCUCDKNQQBETPT-UHFFFAOYSA-N 0 0 189.218 1.551 50 10 ADCARN CCc1ccc(N)cc1 12359032 343029366 /nfs/dbraw/zinc/02/93/66/343029366.db2.gz HRXZRAXKKNUKRF-UHFFFAOYSA-N 0 0 121.183 1.831 50 10 in-vitro ADCARN Cc1cccc(O)c1O 13512198 343035308 /nfs/dbraw/zinc/03/53/08/343035308.db2.gz PGSWEKYNAOWQDF-UHFFFAOYSA-N 0 0 124.139 1.406 50 10 biogenic,in-vivo ADCARN CCCNC(=O)c1ccsc1N 16957773 343045183 /nfs/dbraw/zinc/04/51/83/343045183.db2.gz WXVDMOPXBLTBND-UHFFFAOYSA-N 0 0 184.264 1.470 50 10 ADCARN CN1CCN(c2ccc(N)cc2)C1=O 19093505 343051191 /nfs/dbraw/zinc/05/11/91/343051191.db2.gz KJWAFEWCKMCUMR-UHFFFAOYSA-N 0 0 191.234 1.141 50 10 in-vitro ADCARN C[NH+](C)Cc1cc(C=O)ccc1[O-] 19735582 343059533 /nfs/dbraw/zinc/05/95/33/343059533.db2.gz RONWGSMHSGHRJS-UHFFFAOYSA-N 0 0 179.219 1.266 50 10 in-vitro ADCARN CC(C)NC(=O)Nc1ccc(N)cc1 20209047 343069548 /nfs/dbraw/zinc/06/95/48/343069548.db2.gz QFCKYNDJEALQAV-UHFFFAOYSA-N 0 0 193.250 1.799 50 10 in-vitro ADCARN CN(C)C(=O)CCc1ccc(N)cc1 20221042 343070085 /nfs/dbraw/zinc/07/00/85/343070085.db2.gz CPXLIHMIUJEFPO-UHFFFAOYSA-N 0 0 192.262 1.290 50 10 ADCARN C[C@H](Cc1ccc(N)cc1)[N+](=O)[O-] 34925588 343125399 /nfs/dbraw/zinc/12/53/99/343125399.db2.gz CYYZJAMRNSIRSN-SSDOTTSWSA-N 0 0 180.207 1.477 50 10 in-vitro ADCARN CN(C)c1cc(Cl)cc2nonc12 35323615 343132388 /nfs/dbraw/zinc/13/23/88/343132388.db2.gz HHRZSEKZCRFSLY-UHFFFAOYSA-N 0 0 197.625 1.942 50 10 ADCARN C[C@H]([NH3+])c1c([O-])cccc1F 36949601 343156027 /nfs/dbraw/zinc/15/60/27/343156027.db2.gz OUEGFNFSWXSLJE-YFKPBYRVSA-N 0 0 155.172 1.551 50 10 ADCARN CN(c1ccc(N)cc1)C1CC1 37080592 343158609 /nfs/dbraw/zinc/15/86/09/343158609.db2.gz UANQHYLDTLQEGZ-UHFFFAOYSA-N 0 0 162.236 1.867 50 10 ADCARN C[NH+](C)Cc1cc([N+](=O)[O-])ccc1[O-] 39233636 343207065 /nfs/dbraw/zinc/20/70/65/343207065.db2.gz GPUZZKFPWZXUSX-UHFFFAOYSA-N 0 0 196.206 1.362 50 10 ADCARN Cc1c[nH]c(CN=[N+]=[N-])c(C)c1=O 58827182 343341574 /nfs/dbraw/zinc/34/15/74/343341574.db2.gz HIJVRYKZCORPCL-UHFFFAOYSA-N 0 0 178.195 1.802 50 10 ADCARN Cc1ncn(-c2ccc(N)cc2)n1 66054533 343408905 /nfs/dbraw/zinc/40/89/05/343408905.db2.gz HBAFPUYFVWSDCO-UHFFFAOYSA-N 0 0 174.207 1.158 50 10 in-vitro ADCARN CN(C)c1ccc2c(c1)OCO2 66091422 343408918 /nfs/dbraw/zinc/40/89/18/343408918.db2.gz GROPYPAEPIBAAR-UHFFFAOYSA-N 0 0 165.192 1.481 50 10 ADCARN CN(C)c1ccc2c(c1)OCCN2 71790794 343558961 /nfs/dbraw/zinc/55/89/61/343558961.db2.gz UBRIHYSSFWNSFF-UHFFFAOYSA-N 0 0 178.235 1.557 50 10 in-vitro ADCARN CCc1cn(-c2ccc(N)cc2)nn1 72115334 343559568 /nfs/dbraw/zinc/55/95/68/343559568.db2.gz QPOVZOZUTDUCKU-UHFFFAOYSA-N 0 0 188.234 1.412 50 10 ADCARN Nc1ccc(-n2ccc(=O)[nH]2)cc1 80225799 343591345 /nfs/dbraw/zinc/59/13/45/343591345.db2.gz DBFTZDQEAUSINW-UHFFFAOYSA-N 0 0 175.191 1.160 50 10 ADCARN C[C@H]1CC(C)(C)CC(=O)C1=O 100023844 343708984 /nfs/dbraw/zinc/70/89/84/343708984.db2.gz WEUZZYGESXCTCU-LURJTMIESA-N 0 0 154.209 1.581 50 10 ADCARN Cc1cc(=O)n(-c2ccc(N)cc2)[nH]1 100021821 343708996 /nfs/dbraw/zinc/70/89/96/343708996.db2.gz VNXUPEPDMYVBQY-UHFFFAOYSA-N 0 0 189.218 1.381 50 10 in-vitro ADCARN CC1C(=O)c2ccccc2C1=O 100065739 343710173 /nfs/dbraw/zinc/71/01/73/343710173.db2.gz VBTBCNRVYWGDPP-UHFFFAOYSA-N 0 0 160.172 1.702 50 10 ADCARN Cc1cc(=O)n(-c2ccc(N)cc2)[nH]1 100723080 343720054 /nfs/dbraw/zinc/72/00/54/343720054.db2.gz DBFGHUSISCXRQA-UHFFFAOYSA-N 0 0 189.218 1.469 50 10 ADCARN CC[C@H]1CCC(=O)C(=O)C1 101368413 343723583 /nfs/dbraw/zinc/72/35/83/343723583.db2.gz CJRJFSXOCHIINX-LURJTMIESA-N 0 0 140.182 1.335 50 10 ADCARN CC1(C)CCC(=O)C(=O)C1 101367532 343723666 /nfs/dbraw/zinc/72/36/66/343723666.db2.gz UADOHFTZVBKURX-UHFFFAOYSA-N 0 0 140.182 1.335 50 10 ADCARN CNC(=O)N(C)c1ccc(N)cc1 125105991 343789215 /nfs/dbraw/zinc/78/92/15/343789215.db2.gz PRAHGOUTCFJSEM-UHFFFAOYSA-N 0 0 179.223 1.044 50 10 ADCARN CCOC(=O)C1=CC(=O)CS1 146108372 344039064 /nfs/dbraw/zinc/03/90/64/344039064.db2.gz PJYRWPIPMSMUFE-UHFFFAOYSA-N 0 0 172.205 1.630 50 10 ADCARN COC(=O)C(=CO)c1cccc(F)c1 169254903 344350030 /nfs/dbraw/zinc/35/00/30/344350030.db2.gz FVDAKYMGTKUXFM-TWGQIWQCSA-N 0 0 196.177 1.898 50 10 ADCARN CC1=CSCC1=O 202050616 344366594 /nfs/dbraw/zinc/36/65/94/344366594.db2.gz UCMCVVBYKNQCED-UHFFFAOYSA-N 0 0 114.169 1.762 50 10 ADCARN Oc1ccc(OC(F)(F)F)cc1O 220406760 344432097 /nfs/dbraw/zinc/43/20/97/344432097.db2.gz FKLFKJZWLIDCGY-UHFFFAOYSA-N 0 0 194.108 1.996 50 10 ADCARN CC(C)NC(=O)c1ccc(O)c(O)c1 223142952 344457578 /nfs/dbraw/zinc/45/75/78/344457578.db2.gz VZOXUQWQVFVGNX-UHFFFAOYSA-N 0 0 195.218 1.236 50 10 ADCARN O=c1oc2cc(O)c(O)cc2s1 238725445 344822096 /nfs/dbraw/zinc/82/20/96/344822096.db2.gz IFEMIQVVCZRAKE-UHFFFAOYSA-N 0 0 184.172 1.266 50 10 ADCARN Cc1ccc(N2N=S=CC2=O)cc1 334139343 346326053 /nfs/dbraw/zinc/32/60/53/346326053.db2.gz NQHKNMTTYKURAT-UHFFFAOYSA-N 0 0 192.243 1.325 50 10 ADCARN COC(=O)C(=CO)c1ccccc1F 601008695 346918338 /nfs/dbraw/zinc/91/83/38/346918338.db2.gz SGTXCUWCLPCMBB-VURMDHGXSA-N 0 0 196.177 1.898 50 10 ADCARN O=c1ccc2cc(O)c(O)cc2o1 57908 351269077 /nfs/dbraw/zinc/26/90/77/351269077.db2.gz ILEDWLMCKZNDJK-UHFFFAOYSA-N 0 0 178.143 1.204 50 10 endogenous,in-man ADCARN O=c1ccc2ccc(O)c(O)c2o1 57753 351269795 /nfs/dbraw/zinc/26/97/95/351269795.db2.gz ATEFPOUAMCWAQS-UHFFFAOYSA-N 0 0 178.143 1.204 50 10 biogenic,in-vitro ADCARN CC(C)C(=O)Nc1ccc(N)cc1 157653 351271543 /nfs/dbraw/zinc/27/15/43/351271543.db2.gz YZENEPXJSXLINE-UHFFFAOYSA-N 0 0 178.235 1.863 50 10 in-vitro ADCARN c1ccc2c(c1)NCCN2 332473 351274961 /nfs/dbraw/zinc/27/49/61/351274961.db2.gz HORKYAIEVBUXGM-UHFFFAOYSA-N 0 0 134.182 1.524 50 10 ADCARN CCOc1ccc(N)cc1 391847 351277670 /nfs/dbraw/zinc/27/76/70/351277670.db2.gz IMPPGHMHELILKG-UHFFFAOYSA-N 0 0 137.182 1.668 50 10 in-vitro ADCARN Oc1cc2cc[nH]c2cc1O 895800 351282561 /nfs/dbraw/zinc/28/25/61/351282561.db2.gz SGNZYJXNUURYCH-UHFFFAOYSA-N 0 0 149.149 1.579 50 10 endogenous,in-man ADCARN C[C@@H]1CNc2ccccc2N1 2044823 351303045 /nfs/dbraw/zinc/30/30/45/351303045.db2.gz PFGRBAYSEQEFQN-SSDOTTSWSA-N 0 0 148.209 1.913 50 10 in-vitro ADCARN CC(C)=CC[C@H]1C(=O)C=C(O)C1=O 2172768 351305480 /nfs/dbraw/zinc/30/54/80/351305480.db2.gz LEEAJWFMWVPGJN-ZETCQYMHSA-N 0 0 180.203 1.070 50 10 ADCARN C[C@@H]1CC(C)(C)CC(=O)C1=O 2577992 351312952 /nfs/dbraw/zinc/31/29/52/351312952.db2.gz WEUZZYGESXCTCU-ZCFIWIBFSA-N 0 0 154.209 1.581 50 10 ADCARN CC(C)=C1SC(=S)N(N)C1=O 2769225 351314984 /nfs/dbraw/zinc/31/49/84/351314984.db2.gz QAOURCPGIWHPRT-UHFFFAOYSA-N 0 0 188.277 1.014 50 10 ADCARN C[NH+](C)Cc1cccc([N+](=O)[O-])c1[O-] 4899126 351335808 /nfs/dbraw/zinc/33/58/08/351335808.db2.gz SMDHMIAGXJYMKY-UHFFFAOYSA-N 0 0 196.206 1.362 50 10 ADCARN [N-]=[N+]=NCCN=[N+]=[N-] 5178766 351340851 /nfs/dbraw/zinc/34/08/51/351340851.db2.gz FEJUFSSWIQWAOC-UHFFFAOYSA-N 0 0 112.096 1.607 50 10 in-vitro ADCARN C[C@@H]1CCC(=O)N1c1ccc(N)cc1 5550810 351345321 /nfs/dbraw/zinc/34/53/21/351345321.db2.gz WVPDRVCSLZCQAW-MRVPVSSYSA-N 0 0 190.246 1.784 50 10 in-vitro ADCARN Oc1cc(F)c(F)cc1O 6091087 351349089 /nfs/dbraw/zinc/34/90/89/351349089.db2.gz WSCBUHJBHHOPRI-UHFFFAOYSA-N 0 0 146.092 1.376 50 10 in-vitro ADCARN O=C1C=CC(=[NH+][N-]c2nc[nH]n2)C=C1 6996098 351355188 /nfs/dbraw/zinc/35/51/88/351355188.db2.gz VJTVEYKOCUOSIO-ACCUITESSA-N 0 0 189.178 1.926 50 10 ADCARN CC(C)CN1C(=O)CSC1=S 15014991 351377120 /nfs/dbraw/zinc/37/71/20/351377120.db2.gz MNYRSVWIWIEBES-UHFFFAOYSA-N 0 0 189.305 1.503 50 10 in-vitro ADCARN [N-]=[N+]=NCCOCCN=[N+]=[N-] 22056810 351410810 /nfs/dbraw/zinc/41/08/10/351410810.db2.gz NQEPBRYUGPSVPU-UHFFFAOYSA-N 0 0 156.149 1.624 50 10 in-vitro ADCARN CCOCc1ccc(N)cc1 22204326 351413839 /nfs/dbraw/zinc/41/38/39/351413839.db2.gz SJVXBSOZYHQKSR-UHFFFAOYSA-N 0 0 151.209 1.805 50 10 in-vitro ADCARN N#[N+][N-]S(=O)(=O)c1cccnc1 32602802 351428334 /nfs/dbraw/zinc/42/83/34/351428334.db2.gz UQOLEKZLCRBTMR-UHFFFAOYSA-N 0 0 184.180 1.081 50 10 in-vitro ADCARN O=C1CSCC1=O 34027301 351434184 /nfs/dbraw/zinc/43/41/84/351434184.db2.gz MPKQTNAUFAZSIJ-UHFFFAOYSA-N 0 0 116.141 1.159 50 10 ADCARN CC(C)(O)COc1ccc(N)cc1 38055874 351477914 /nfs/dbraw/zinc/47/79/14/351477914.db2.gz WVVILWRGONPTHM-UHFFFAOYSA-N 0 0 181.235 1.419 50 10 in-vitro ADCARN O=Cc1ccc(F)c(O)c1O 39125648 351494663 /nfs/dbraw/zinc/49/46/63/351494663.db2.gz PYHLVOZUPKBSNK-UHFFFAOYSA-N 0 0 156.112 1.049 50 10 ADCARN CCOc1cccc(O)c1O 39218337 351497720 /nfs/dbraw/zinc/49/77/20/351497720.db2.gz SNQQVDWJMIHXPC-UHFFFAOYSA-N 0 0 154.165 1.497 50 10 ADCARN O=c1cc2[nH]cnc(Cl)c-2cc1O 66055145 351592722 /nfs/dbraw/zinc/59/27/22/351592722.db2.gz UNQTWJOLTBKYPZ-UHFFFAOYSA-N 0 0 196.593 1.694 50 10 in-vitro ADCARN CC(=O)C(=O)Cc1ccccc1F 84446099 351650423 /nfs/dbraw/zinc/65/04/23/351650423.db2.gz PUBNINDORIOHHU-UHFFFAOYSA-N 0 0 180.178 1.526 50 10 ADCARN CC(=O)C(=O)Cc1cccc(F)c1 84446102 351650589 /nfs/dbraw/zinc/65/05/89/351650589.db2.gz FDZRBMGMECOGQC-UHFFFAOYSA-N 0 0 180.178 1.526 50 10 ADCARN CC(=O)C(=O)Cc1ccc(C)cc1 84444340 351650725 /nfs/dbraw/zinc/65/07/25/351650725.db2.gz RZQCMAQMOAZSNG-UHFFFAOYSA-N 0 0 176.215 1.696 50 10 ADCARN COc1cccc(CC(=O)C(C)=O)c1 84453253 351651498 /nfs/dbraw/zinc/65/14/98/351651498.db2.gz ZQSFVUUWDHZCMJ-UHFFFAOYSA-N 0 0 192.214 1.396 50 10 ADCARN COc1ccc(CC(=O)C(C)=O)cc1 84453256 351652038 /nfs/dbraw/zinc/65/20/38/351652038.db2.gz AWHLGUBTBBGMBB-UHFFFAOYSA-N 0 0 192.214 1.396 50 10 ADCARN O=CC1=CC(=O)CS1 160609662 351757262 /nfs/dbraw/zinc/75/72/62/351757262.db2.gz JZFPEXPXSLSWQW-UHFFFAOYSA-N 0 0 128.152 1.266 50 10 ADCARN N#[N+][N-]S(=O)(=O)c1ccccc1 32224632 371630749 /nfs/dbraw/zinc/63/07/49/371630749.db2.gz XMRSVLCCIJUKDQ-UHFFFAOYSA-N 0 0 183.192 1.686 50 10 in-vitro ADCARN CC(C)=CC[C@@H]1C(=O)C=C(O)C1=O 101019320 409446170 /nfs/dbraw/zinc/44/61/70/409446170.db2.gz LEEAJWFMWVPGJN-SSDOTTSWSA-N 0 0 180.203 1.070 50 10 ADCARN COc1nc[nH]c2cc(=O)c(O)cc1-2 117706563 573366324 /nfs/dbraw/zinc/36/63/24/573366324.db2.gz WJRJMGINHRAKFU-UHFFFAOYSA-N 0 0 192.174 1.050 50 10 ADCARN Cc1c(/N=N/N(C)C)cnn1C 4952365 629653896 /nfs/dbraw/zinc/65/38/96/629653896.db2.gz YMCXXMCIZHOIGH-MDZDMXLPSA-N 0 0 167.216 1.289 50 10 ADCARN CCOC(=O)N=NC(=O)OCC 253475994 520972202 /nfs/dbraw/zinc/97/22/02/520972202.db2.gz FAMRKDQNMBBFBR-UHFFFAOYSA-N 0 0 174.156 1.752 50 10 ADCARN CC(=O)C(O)=CC(=O)C(C)(C)C 122636650 629980501 /nfs/dbraw/zinc/98/05/01/629980501.db2.gz OXFWNEAMLJBSMM-UHFFFAOYSA-N 0 0 170.208 1.150 50 10 ADCARN