smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCC[C@H](C)[NH2+]CCP(=O)([O-])[O-] 38392193 1169082954 /nfs/dbraw/zinc/08/29/54/1169082954.db2.gz AHYKKFYHEKHFLH-ZETCQYMHSA-N -1 1 195.199 0.942 10 0 ACAEMM CN(C)C(=O)c1ccc([O-])cn1 95711593 1169130629 /nfs/dbraw/zinc/13/06/29/1169130629.db2.gz ZRPDRTVUKWZQPO-UHFFFAOYSA-N -1 1 166.180 0.489 10 0 ACAEMM O=C(c1ccc([O-])cn1)N1CCC1 117538686 1169159416 /nfs/dbraw/zinc/15/94/16/1169159416.db2.gz VXFQHBDISAXOHS-UHFFFAOYSA-N -1 1 178.191 0.633 10 0 ACAEMM C[N-]S(=O)(=O)c1ccns1 717689531 674049653 /nfs/dbraw/zinc/04/96/53/674049653.db2.gz MXFHPUGHCASYBV-UHFFFAOYSA-N -1 1 178.238 0.051 10 0 ACAEMM CC(C)(C)NC(=O)Nc1nnn[n-]1 709915797 1430084548 /nfs/dbraw/zinc/08/45/48/1430084548.db2.gz CIEROGWIOFVPKF-UHFFFAOYSA-N -1 1 184.203 0.120 10 0 ACAEMM CC[C@H]1C[C@H](N(C)c2nn[n-]n2)CO1 693662865 1430088631 /nfs/dbraw/zinc/08/86/31/1430088631.db2.gz KHLITLYVTIUERM-BQBZGAKWSA-N -1 1 197.242 0.203 10 0 ACAEMM FCCCCNc1nn[n-]n1 693705290 1430089038 /nfs/dbraw/zinc/08/90/38/1430089038.db2.gz YDCWEDFPTKOWQK-UHFFFAOYSA-N -1 1 159.168 0.361 10 0 ACAEMM CCC[C@@H](C)[NH2+]CCP(=O)([O-])[O-] 166788561 1169279642 /nfs/dbraw/zinc/27/96/42/1169279642.db2.gz AHYKKFYHEKHFLH-SSDOTTSWSA-N -1 1 195.199 0.942 10 0 ACAEMM CC(C)O[N-]C(=O)C1CSC1 718436914 674061793 /nfs/dbraw/zinc/06/17/93/674061793.db2.gz HYRAUFICGWGYSV-UHFFFAOYSA-N -1 1 175.253 0.806 10 0 ACAEMM CCO[N-]C(=O)[C@H](C)[C@@H]1CCCO1 720608779 674070705 /nfs/dbraw/zinc/07/07/05/674070705.db2.gz CZVBJJAHUUICFR-SFYZADRCSA-N -1 1 187.239 0.869 10 0 ACAEMM CO[N-]C(=O)[C@H](C)[C@@H]1CCCO1 720614331 674070583 /nfs/dbraw/zinc/07/05/83/674070583.db2.gz LKRCOLCGOWRZSH-RQJHMYQMSA-N -1 1 173.212 0.479 10 0 ACAEMM CO[N-]C(=O)[C@H](C)[C@H]1CCCO1 720614329 674070602 /nfs/dbraw/zinc/07/06/02/674070602.db2.gz LKRCOLCGOWRZSH-RNFRBKRXSA-N -1 1 173.212 0.479 10 0 ACAEMM CCO[N-]C(=O)[C@@H](C)[C@@H]1CCCO1 720608780 674070676 /nfs/dbraw/zinc/07/06/76/674070676.db2.gz CZVBJJAHUUICFR-YUMQZZPRSA-N -1 1 187.239 0.869 10 0 ACAEMM CCO[N-]C(=O)[C@@H](C)[C@H]1CCCO1 720608778 674070721 /nfs/dbraw/zinc/07/07/21/674070721.db2.gz CZVBJJAHUUICFR-JGVFFNPUSA-N -1 1 187.239 0.869 10 0 ACAEMM CO[N-]C(=O)[C@@H](C)[C@@H]1CCCO1 720614325 674070737 /nfs/dbraw/zinc/07/07/37/674070737.db2.gz LKRCOLCGOWRZSH-BQBZGAKWSA-N -1 1 173.212 0.479 10 0 ACAEMM CO[N-]C(=O)[C@@H](C)[C@H]1CCCO1 720614327 674070866 /nfs/dbraw/zinc/07/08/66/674070866.db2.gz LKRCOLCGOWRZSH-NKWVEPMBSA-N -1 1 173.212 0.479 10 0 ACAEMM CCO[N-]C(=O)[C@H](C)[C@H]1CCCO1 720608777 674070903 /nfs/dbraw/zinc/07/09/03/674070903.db2.gz CZVBJJAHUUICFR-HTQZYQBOSA-N -1 1 187.239 0.869 10 0 ACAEMM CCC[C@@H]1CN(c2nn[n-]n2)CCO1 709028191 1430112421 /nfs/dbraw/zinc/11/24/21/1430112421.db2.gz NZEPPFNROCXNQK-SSDOTTSWSA-N -1 1 197.242 0.205 10 0 ACAEMM CO[C@@H](C)C[N@H+](C)[C@H](C)c1nnn[n-]1 687716042 1430126935 /nfs/dbraw/zinc/12/69/35/1430126935.db2.gz SKKAHOJJDBZBNP-NKWVEPMBSA-N -1 1 199.258 0.227 10 0 ACAEMM CO[C@@H](C)CN(C)[C@H](C)c1nnn[n-]1 687716042 1430126941 /nfs/dbraw/zinc/12/69/41/1430126941.db2.gz SKKAHOJJDBZBNP-NKWVEPMBSA-N -1 1 199.258 0.227 10 0 ACAEMM COC[C@@H](Cc1nnn[n-]1)C(C)C 721812903 1430143511 /nfs/dbraw/zinc/14/35/11/1430143511.db2.gz CGEIAJVBDOFYAW-SSDOTTSWSA-N -1 1 184.243 0.661 10 0 ACAEMM C(C[C@H]1CCSC1)Nc1nn[n-]n1 707740954 1430146196 /nfs/dbraw/zinc/14/61/96/1430146196.db2.gz UHUYGDARZVDZME-LURJTMIESA-N -1 1 199.283 0.755 10 0 ACAEMM Cc1cc(C=O)c(C)n1-c1nn[n-]n1 709792487 1430155332 /nfs/dbraw/zinc/15/53/32/1430155332.db2.gz LTDDHCLNKVMHOP-UHFFFAOYSA-N -1 1 191.194 0.420 10 0 ACAEMM CC1C[C@@H]2CC[C@H](C1)N2c1nn[n-]n1 692951944 1430161021 /nfs/dbraw/zinc/16/10/21/1430161021.db2.gz CIGQDUDFYVBNPZ-IEESLHIDSA-N -1 1 193.254 0.967 10 0 ACAEMM O=S(=O)([N-]c1ccccn1)C1CC1 222593214 1169358908 /nfs/dbraw/zinc/35/89/08/1169358908.db2.gz TYDLMDGYESGTTG-UHFFFAOYSA-N -1 1 198.247 0.986 10 0 ACAEMM CC[C@](C)(CCO)Nc1nn[n-]n1 693703547 1430171142 /nfs/dbraw/zinc/17/11/42/1430171142.db2.gz BGDICMQUDRCJIW-SSDOTTSWSA-N -1 1 185.231 0.163 10 0 ACAEMM Cc1noc([N-]CC(F)(F)CO)n1 228792420 1169381864 /nfs/dbraw/zinc/38/18/64/1169381864.db2.gz VEKWRGPQIWGHHE-UHFFFAOYSA-N -1 1 193.153 0.418 10 0 ACAEMM CC(C)[C@@H]1C[C@@H]1Nc1nn[n-]n1 952997768 1430188977 /nfs/dbraw/zinc/18/89/77/1430188977.db2.gz INJRGINXKXEMCL-WDSKDSINSA-N -1 1 167.216 0.656 10 0 ACAEMM CC[C@@H](CNc1nn[n-]n1)OC 693758162 1430218746 /nfs/dbraw/zinc/21/87/46/1430218746.db2.gz DNJRDSKNPRWXHB-YFKPBYRVSA-N -1 1 171.204 0.037 10 0 ACAEMM COC(=O)CCn1cc([O-])cn1 259837421 1169443350 /nfs/dbraw/zinc/44/33/50/1169443350.db2.gz PCYVPQUATPJWOA-UHFFFAOYSA-N -1 1 170.168 0.152 10 0 ACAEMM COC(=O)c1c[n-]c(OC(C)C)n1 260020753 1169444965 /nfs/dbraw/zinc/44/49/65/1169444965.db2.gz KPJZHBINKMFQMT-UHFFFAOYSA-N -1 1 184.195 0.984 10 0 ACAEMM COC(=O)c1nnc(OC(C)C)[n-]1 261232453 1169457374 /nfs/dbraw/zinc/45/73/74/1169457374.db2.gz UIKADVAWSRDIFE-UHFFFAOYSA-N -1 1 185.183 0.379 10 0 ACAEMM COC(=O)c1nc(OC(C)C)n[n-]1 261232453 1169457381 /nfs/dbraw/zinc/45/73/81/1169457381.db2.gz UIKADVAWSRDIFE-UHFFFAOYSA-N -1 1 185.183 0.379 10 0 ACAEMM C=CS(=O)(=O)[N-]c1ccn(C)n1 306370761 1169474256 /nfs/dbraw/zinc/47/42/56/1169474256.db2.gz NYPKHTZNDCOECU-UHFFFAOYSA-N -1 1 187.224 0.305 10 0 ACAEMM CC[N-]S(=O)(=O)c1nccs1 307378167 1169516862 /nfs/dbraw/zinc/51/68/62/1169516862.db2.gz COPNMBHHVYOAFS-UHFFFAOYSA-N -1 1 192.265 0.441 10 0 ACAEMM Cc1nc(=NC[C@@H](C)CCCO)o[n-]1 384354659 1169604748 /nfs/dbraw/zinc/60/47/48/1169604748.db2.gz FJERDKFLLXYLEV-ZETCQYMHSA-N -1 1 199.254 0.620 10 0 ACAEMM Cc1nc(=NC[C@H](C)CCCO)o[n-]1 384354658 1169605734 /nfs/dbraw/zinc/60/57/34/1169605734.db2.gz FJERDKFLLXYLEV-SSDOTTSWSA-N -1 1 199.254 0.620 10 0 ACAEMM Cc1nc(=NCCC(C)(C)CO)o[n-]1 385873158 1169610193 /nfs/dbraw/zinc/61/01/93/1169610193.db2.gz JRLJYGCIAWQQEQ-UHFFFAOYSA-N -1 1 199.254 0.620 10 0 ACAEMM Cc1nc(=NC[C@@H](CO)C(C)C)o[n-]1 394074979 1169647503 /nfs/dbraw/zinc/64/75/03/1169647503.db2.gz UOVBTSIGDKXISU-QMMMGPOBSA-N -1 1 199.254 0.476 10 0 ACAEMM Cc1nc(=NC[C@H](CO)C(C)C)o[n-]1 394074977 1169647838 /nfs/dbraw/zinc/64/78/38/1169647838.db2.gz UOVBTSIGDKXISU-MRVPVSSYSA-N -1 1 199.254 0.476 10 0 ACAEMM Cc1nc(=NCCC2(CO)CC2)o[n-]1 395830820 1169652235 /nfs/dbraw/zinc/65/22/35/1169652235.db2.gz CKLLYGAWVFQOQY-UHFFFAOYSA-N -1 1 197.238 0.374 10 0 ACAEMM Cc1nc(=NC[C@@H](C)C[C@@H](C)O)o[n-]1 398621951 1169665566 /nfs/dbraw/zinc/66/55/66/1169665566.db2.gz GZMBMGDNOZLVQP-NKWVEPMBSA-N -1 1 199.254 0.619 10 0 ACAEMM Cc1nc(=NC[C@H](C)C[C@H](C)O)o[n-]1 398621954 1169665862 /nfs/dbraw/zinc/66/58/62/1169665862.db2.gz GZMBMGDNOZLVQP-RQJHMYQMSA-N -1 1 199.254 0.619 10 0 ACAEMM Cc1nc(=NC[C@@H](C)C[C@H](C)O)o[n-]1 398621949 1169665911 /nfs/dbraw/zinc/66/59/11/1169665911.db2.gz GZMBMGDNOZLVQP-BQBZGAKWSA-N -1 1 199.254 0.619 10 0 ACAEMM Cc1nc(=NC[C@H](C)C[C@@H](C)O)o[n-]1 398621952 1169667939 /nfs/dbraw/zinc/66/79/39/1169667939.db2.gz 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CC(=O)C(C(=O)C(F)F)=C(C)[O-] 122660306 566264496 /nfs/dbraw/zinc/26/44/96/566264496.db2.gz SFGDZXUOPOEQGN-UHFFFAOYSA-N -1 1 178.134 0.615 10 0 ACAEMM CCC(=O)CSc1nc(=O)[n-][nH]1 204484415 566278861 /nfs/dbraw/zinc/27/88/61/566278861.db2.gz DGWSQDNHVZUBMT-UHFFFAOYSA-N -1 1 187.224 0.169 10 0 ACAEMM O=c1c2c([n-]n1-c1nc[nH]n1)CCC2 1261891085 1170121089 /nfs/dbraw/zinc/12/10/89/1170121089.db2.gz XZAISVQLDDXQEF-RXMQYKEDSA-N -1 1 191.194 0.307 10 0 ACAEMM O=c1c2c([n-]n1-c1nc[nH]n1)CCC2 1261891086 1170121549 /nfs/dbraw/zinc/12/15/49/1170121549.db2.gz XZAISVQLDDXQEF-YFKPBYRVSA-N -1 1 191.194 0.307 10 0 ACAEMM Cc1conc1COCc1nn[n-]n1 1262159648 1170126453 /nfs/dbraw/zinc/12/64/53/1170126453.db2.gz DYYQEMIPGIGINK-UHFFFAOYSA-N -1 1 195.182 0.213 10 0 ACAEMM CCN(OC)C(=O)c1cnncc1[O-] 1263937860 1170149420 /nfs/dbraw/zinc/14/94/20/1170149420.db2.gz URXAVUHEEBMZAN-UHFFFAOYSA-N -1 1 197.194 0.206 10 0 ACAEMM CONC(=O)c1ccc([O-])cn1 1290649918 1170170404 /nfs/dbraw/zinc/17/04/04/1170170404.db2.gz 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/nfs/dbraw/zinc/08/64/39/573086439.db2.gz IOYIUBWPWJMJRQ-UHFFFAOYSA-N -1 1 194.190 0.968 10 0 ACAEMM O=C([O-])/C=C\CNCc1ccncn1 308497992 573086647 /nfs/dbraw/zinc/08/66/47/573086647.db2.gz YGVKEWFQZJCVES-UPHRSURJSA-N -1 1 193.206 0.207 10 0 ACAEMM CC[C@H](C)c1c([O-])[nH]c(=O)n(C)c1=O 238273282 573088833 /nfs/dbraw/zinc/08/88/33/573088833.db2.gz BYDHBULCHWQWPU-WDSKDSINSA-N -1 1 198.222 0.357 10 0 ACAEMM COCC(=O)c1cc(C(=O)OC)n[n-]1 259325780 573089990 /nfs/dbraw/zinc/08/99/90/573089990.db2.gz BKRWVNILPZOBFU-UHFFFAOYSA-N -1 1 198.178 0.025 10 0 ACAEMM O=c1c2c([n-]n1CCCO)CCC2 257943331 573094934 /nfs/dbraw/zinc/09/49/34/573094934.db2.gz VHDGBRYYVNALTQ-UHFFFAOYSA-N -1 1 182.223 0.460 10 0 ACAEMM CC[C@H]([C@@H](C)[NH3+])[P@](=O)([O-])O 238276034 573095574 /nfs/dbraw/zinc/09/55/74/573095574.db2.gz SGVSSKNWYHIXTA-RFZPGFLSSA-N -1 1 167.145 0.290 10 0 ACAEMM O=C([O-])C[C@H]1CN(C2CCC2)CCO1 85618361 573096094 /nfs/dbraw/zinc/09/60/94/573096094.db2.gz JUWPECHCGRTUIW-VIFPVBQESA-N -1 1 199.250 0.714 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/nfs/dbraw/zinc/11/82/95/573118295.db2.gz JUMYMPTYZUBXPQ-SCSAIBSYSA-N -1 1 169.184 0.555 10 0 ACAEMM Nc1cc(=S)cn[n-]1 104648569 573118900 /nfs/dbraw/zinc/11/89/00/573118900.db2.gz ZRWOPFWZUIKEAK-UHFFFAOYSA-N -1 1 127.172 0.721 10 0 ACAEMM C/C(=C\C(=O)[O-])C[N@H+]1CC[C@@H](O)C1 82604805 573118921 /nfs/dbraw/zinc/11/89/21/573118921.db2.gz MCVVAXUHBZMMBA-RXLGXGPVSA-N -1 1 185.223 0.084 10 0 ACAEMM C/C(=C\C(=O)[O-])CN1CC[NH+](C)CC1 82604322 573118944 /nfs/dbraw/zinc/11/89/44/573118944.db2.gz GHLWEOPOBLHFAD-VQHVLOKHSA-N -1 1 198.266 0.265 10 0 ACAEMM COc1nc(=O)[n-]c2c1CCOC2 257947729 573119554 /nfs/dbraw/zinc/11/95/54/573119554.db2.gz VVZITOJFJDIDKK-UHFFFAOYSA-N -1 1 182.179 0.264 10 0 ACAEMM CC(C)(C)OC(=O)N([O-])CCO 257947669 573120142 /nfs/dbraw/zinc/12/01/42/573120142.db2.gz VVOGVISSZDMWPS-UHFFFAOYSA-N -1 1 177.200 0.605 10 0 ACAEMM CC(C)n1cc(C(=O)[O-])nc1CN 257948489 573121150 /nfs/dbraw/zinc/12/11/50/573121150.db2.gz WSTYIQBOXUHFAF-UHFFFAOYSA-N -1 1 183.211 0.621 10 0 ACAEMM CCc1nc(C)c(S(=O)(=O)[O-])[nH]1 238280603 573122136 /nfs/dbraw/zinc/12/21/36/573122136.db2.gz YBDYMYFAZGCQGN-UHFFFAOYSA-N -1 1 190.224 0.527 10 0 ACAEMM CCc1nc(NC)nc(=S)[n-]1 238280653 573124622 /nfs/dbraw/zinc/12/46/22/573124622.db2.gz NJMFEZCLRALDRU-UHFFFAOYSA-N -1 1 170.241 0.764 10 0 ACAEMM CCc1nc2cccc([O-])n2n1 257949433 573126550 /nfs/dbraw/zinc/12/65/50/573126550.db2.gz MEGMYQKYZBBDHM-UHFFFAOYSA-N -1 1 163.180 0.997 10 0 ACAEMM NNc1nc(C(=O)[O-])c2ccccn12 259338795 573129576 /nfs/dbraw/zinc/12/95/76/573129576.db2.gz HTKGQFVXMQBDQD-UHFFFAOYSA-N -1 1 192.178 0.318 10 0 ACAEMM CC[N-]C(=O)C(F)(F)Cl 238282367 573130722 /nfs/dbraw/zinc/13/07/22/573130722.db2.gz FMLRJJOOHZZKBE-UHFFFAOYSA-N -1 1 157.547 0.954 10 0 ACAEMM CC[C@H](NC(C)=O)[P@](=O)([O-])O 238282971 573131521 /nfs/dbraw/zinc/13/15/21/573131521.db2.gz WUVOSQHOBJBHTC-RXMQYKEDSA-N -1 1 181.128 0.036 10 0 ACAEMM Cc1noc(CN)c1C(=O)[O-] 258532671 573132801 /nfs/dbraw/zinc/13/28/01/573132801.db2.gz NMOCSWRWORKWIV-UHFFFAOYSA-N -1 1 156.141 0.140 10 0 ACAEMM CCC[C@H](C(=O)[O-])n1ccnc1CN 212490611 573133779 /nfs/dbraw/zinc/13/37/79/573133779.db2.gz BBOXHTTURWVIRN-SSDOTTSWSA-N -1 1 197.238 0.768 10 0 ACAEMM CC(C)c1nc(N)c(N)c(=O)[n-]1 104661106 573135505 /nfs/dbraw/zinc/13/55/05/573135505.db2.gz IJLVNMMEVNOQCL-UHFFFAOYSA-N -1 1 168.200 0.470 10 0 in-vitro ACAEMM CCc1ncc(O)c2c1C(=O)[N-]C2=O 238284563 573135627 /nfs/dbraw/zinc/13/56/27/573135627.db2.gz JLUPDDOPPXEWMZ-UHFFFAOYSA-N -1 1 192.174 0.233 10 0 ACAEMM CCC[C@@H](C(=O)[O-])n1ccnc1CN 212490540 573137270 /nfs/dbraw/zinc/13/72/70/573137270.db2.gz BBOXHTTURWVIRN-ZETCQYMHSA-N -1 1 197.238 0.768 10 0 ACAEMM CCc1[nH]c(CC(=O)[O-])nc1C 258535974 573137472 /nfs/dbraw/zinc/13/74/72/573137472.db2.gz NYHUMGQMBATIJT-UHFFFAOYSA-N -1 1 168.196 0.908 10 0 ACAEMM CNCc1cc(C(=O)[O-])sn1 257956476 573138015 /nfs/dbraw/zinc/13/80/15/573138015.db2.gz SZCSZMJKRINERD-UHFFFAOYSA-N -1 1 172.209 0.561 10 0 ACAEMM Cc1cnc(N)c([C@H](N)C(=O)[O-])c1 104661206 573138683 /nfs/dbraw/zinc/13/86/83/573138683.db2.gz HEWMTEWNGWDRKI-LURJTMIESA-N -1 1 181.195 0.057 10 0 ACAEMM Cc1cnc(N)c([C@@H](N)C(=O)[O-])c1 104661209 573140164 /nfs/dbraw/zinc/14/01/64/573140164.db2.gz HEWMTEWNGWDRKI-ZCFIWIBFSA-N -1 1 181.195 0.057 10 0 ACAEMM CCOC(=O)c1c(C)nc(C)[n-]c1=O 238299417 573140305 /nfs/dbraw/zinc/14/03/05/573140305.db2.gz IWXGTBAAQXYOTG-UHFFFAOYSA-N -1 1 196.206 0.563 10 0 ACAEMM CCn1c(C)nc2c(C)[n-]c(=O)nc21 238289762 573141151 /nfs/dbraw/zinc/14/11/51/573141151.db2.gz NDVDCLMVPIJGEX-UHFFFAOYSA-N -1 1 192.222 0.756 10 0 ACAEMM Cc1cccnc1[C@@](C)(N)C(=O)[O-] 104663167 573144337 /nfs/dbraw/zinc/14/43/37/573144337.db2.gz KRKISVJFIYXUPG-SECBINFHSA-N -1 1 180.207 0.649 10 0 ACAEMM [O-]C1=CN=NC1Br 258550046 573144420 /nfs/dbraw/zinc/14/44/20/573144420.db2.gz OLKGIOARPAISFT-UHFFFAOYSA-N -1 1 162.974 0.878 10 0 ACAEMM Cc1ccnc([C@](C)(N)C(=O)[O-])c1 104663288 573144918 /nfs/dbraw/zinc/14/49/18/573144918.db2.gz URITXGMGJHCPML-VIFPVBQESA-N -1 1 180.207 0.649 10 0 ACAEMM N[C@@H](C(=O)[O-])c1ccc2[nH]ccc2n1 89221239 573146186 /nfs/dbraw/zinc/14/61/86/573146186.db2.gz KKOFDNHFXPTMNR-MRVPVSSYSA-N -1 1 191.190 0.647 10 0 ACAEMM O=Cc1ncc2cc([O-])ccn12 258539232 573146365 /nfs/dbraw/zinc/14/63/65/573146365.db2.gz OHLIILOPOKREFX-UHFFFAOYSA-N -1 1 162.148 0.852 10 0 ACAEMM Cc1nc([C@@H](N)C(=O)[O-])ccc1F 104668422 573149303 /nfs/dbraw/zinc/14/93/03/573149303.db2.gz DVOGHZAVEWYVLI-SSDOTTSWSA-N -1 1 184.170 0.614 10 0 ACAEMM CCc1cccnc1[C@@H](N)C(=O)[O-] 104667735 573149437 /nfs/dbraw/zinc/14/94/37/573149437.db2.gz HUAKDSVSDFCFIH-SSDOTTSWSA-N -1 1 180.207 0.728 10 0 ACAEMM N[C@H](C(=O)[O-])c1ccc2[nH]ccc2n1 89221237 573149462 /nfs/dbraw/zinc/14/94/62/573149462.db2.gz KKOFDNHFXPTMNR-QMMMGPOBSA-N -1 1 191.190 0.647 10 0 ACAEMM Cc1nc([C@H](N)C(=O)[O-])ccc1F 104668419 573149598 /nfs/dbraw/zinc/14/95/98/573149598.db2.gz DVOGHZAVEWYVLI-ZETCQYMHSA-N -1 1 184.170 0.614 10 0 ACAEMM CC[C@@H]([C@@H](C)[NH3+])[P@](=O)([O-])O 238292160 573149961 /nfs/dbraw/zinc/14/99/61/573149961.db2.gz SGVSSKNWYHIXTA-UHNVWZDZSA-N -1 1 167.145 0.290 10 0 ACAEMM CC[C@@H](NC(C)=O)[P@](=O)([O-])O 238299800 573150003 /nfs/dbraw/zinc/15/00/03/573150003.db2.gz WUVOSQHOBJBHTC-YFKPBYRVSA-N -1 1 181.128 0.036 10 0 ACAEMM [NH3+][C@@H](CC(=O)[O-])c1ccncc1[O-] 104668561 573150330 /nfs/dbraw/zinc/15/03/30/573150330.db2.gz BTHQIUSOVUVNCZ-LURJTMIESA-N -1 1 182.179 0.262 10 0 ACAEMM CCc1cccnc1[C@H](N)C(=O)[O-] 104666911 573150576 /nfs/dbraw/zinc/15/05/76/573150576.db2.gz HUAKDSVSDFCFIH-ZETCQYMHSA-N -1 1 180.207 0.728 10 0 ACAEMM [NH3+][C@H](CC(=O)[O-])c1ccncc1[O-] 104668558 573150783 /nfs/dbraw/zinc/15/07/83/573150783.db2.gz BTHQIUSOVUVNCZ-ZCFIWIBFSA-N -1 1 182.179 0.262 10 0 ACAEMM C[C@@]1([P@@](C)(=O)[O-])NCCS1 115053055 573153251 /nfs/dbraw/zinc/15/32/51/573153251.db2.gz XGAGVGSMWMFFHR-YFKPBYRVSA-N -1 1 181.197 0.897 10 0 ACAEMM C[C@@]1([P@](C)(=O)[O-])NCCS1 115053055 573153258 /nfs/dbraw/zinc/15/32/58/573153258.db2.gz XGAGVGSMWMFFHR-YFKPBYRVSA-N -1 1 181.197 0.897 10 0 ACAEMM C[C@]1([P@@](C)(=O)[O-])NCCS1 115053054 573153953 /nfs/dbraw/zinc/15/39/53/573153953.db2.gz XGAGVGSMWMFFHR-RXMQYKEDSA-N -1 1 181.197 0.897 10 0 ACAEMM CC(=O)CC[P@H](=O)[O-] 115053657 573153715 /nfs/dbraw/zinc/15/37/15/573153715.db2.gz YGUGHRKLYYJAAT-UHFFFAOYSA-N -1 1 136.087 0.433 10 0 ACAEMM C[C@]1([P@](C)(=O)[O-])NCCS1 115053054 573153960 /nfs/dbraw/zinc/15/39/60/573153960.db2.gz XGAGVGSMWMFFHR-RXMQYKEDSA-N -1 1 181.197 0.897 10 0 ACAEMM CC([O-])=CC(=O)C(F)(F)F 101149155 573154154 /nfs/dbraw/zinc/15/41/54/573154154.db2.gz KWEIKMCNZOQLCQ-UHFFFAOYSA-N -1 1 153.079 0.911 10 0 ACAEMM N[C@@H](c1ccc[nH]1)[S@](=O)[O-] 115004369 573155174 /nfs/dbraw/zinc/15/51/74/573155174.db2.gz KVJSIULCUQVITB-RXMQYKEDSA-N -1 1 160.198 0.194 10 0 ACAEMM Cn1oc(=O)c2cc([O-])ccc21 258544087 573155966 /nfs/dbraw/zinc/15/59/66/573155966.db2.gz OVHVGVPIWWQCBO-UHFFFAOYSA-N -1 1 165.148 0.837 10 0 ACAEMM CC(=O)[C@@H](N)c1ncccc1[O-] 104669552 573156925 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573917994 /nfs/dbraw/zinc/91/79/94/573917994.db2.gz YTMVRRZFFKZJAS-RXMQYKEDSA-N -1 1 169.180 0.926 10 0 ACAEMM CCO[P@](=O)([O-])CNC(C)=O 197134824 573918070 /nfs/dbraw/zinc/91/80/70/573918070.db2.gz OXPSLAAPVPEGCG-UHFFFAOYSA-N -1 1 181.128 0.302 10 0 ACAEMM C[N@H+]1CC[C@H](c2noc(C(=O)[O-])n2)C1 258181755 573919386 /nfs/dbraw/zinc/91/93/86/573919386.db2.gz YBFJHZFGAYNTIJ-YFKPBYRVSA-N -1 1 197.194 0.187 10 0 ACAEMM CN1CC[C@H](c2noc(C(=O)[O-])n2)C1 258181755 573919391 /nfs/dbraw/zinc/91/93/91/573919391.db2.gz YBFJHZFGAYNTIJ-YFKPBYRVSA-N -1 1 197.194 0.187 10 0 ACAEMM COC(=O)c1cc(C(=O)C2CC2)[n-]n1 259582008 573919667 /nfs/dbraw/zinc/91/96/67/573919667.db2.gz YZAYRYJAYGVTOA-UHFFFAOYSA-N -1 1 194.190 0.789 10 0 ACAEMM CC(C)[NH2+]Cc1n[n-]nc1C(=O)[O-] 257900868 573921705 /nfs/dbraw/zinc/92/17/05/573921705.db2.gz KQNZVVHLXHKCFF-UHFFFAOYSA-N -1 1 184.199 0.001 10 0 ACAEMM CC(C)NCc1n[nH]nc1C(=O)[O-] 257900868 573921712 /nfs/dbraw/zinc/92/17/12/573921712.db2.gz KQNZVVHLXHKCFF-UHFFFAOYSA-N -1 1 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