smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CN(C=O)C[P@](=O)([O-])C[NH+]1CCOCC1 ZINC000000196478 344621920 /nfs/dbraw/zinc/62/19/20/344621920.db2.gz QVTCSHREICOVLO-UHFFFAOYSA-N 0 2 236.208 -0.408 50 0 BBAALN CN(C=O)C[P@@](=O)([O-])C[NH+]1CCOCC1 ZINC000000196478 344621919 /nfs/dbraw/zinc/62/19/19/344621919.db2.gz QVTCSHREICOVLO-UHFFFAOYSA-N 0 2 236.208 -0.408 50 0 BBAALN O=C([O-])CCC[NH+]1CCS(=O)CC1 ZINC000000249741 383982989 /nfs/dbraw/zinc/98/29/89/383982989.db2.gz QKMBAINFOWOBQF-UHFFFAOYSA-N 0 2 205.279 -0.085 50 0 BBAALN n1onc2c1NC1Nc3nonc3NC1N2 ZINC000001055318 342696591 /nfs/dbraw/zinc/69/65/91/342696591.db2.gz AFEZRHMPPQJNLD-UHFFFAOYSA-N 0 2 222.168 -0.520 50 0 BBAALN Cc1nnc(SCC(N)=O)[nH]c1=O ZINC000001236367 385992402 /nfs/dbraw/zinc/99/24/02/385992402.db2.gz QSWUHRRONLTXIS-UHFFFAOYSA-N 0 2 200.223 -0.537 50 0 BBAALN O=C1NC(=O)[C@H]([C@@H]2SC(=O)NC2=O)S1 ZINC000001239561 342698704 /nfs/dbraw/zinc/69/87/04/342698704.db2.gz AZCJABZHQBRNCG-LWMBPPNESA-N 0 2 232.242 -0.310 50 0 BBAALN COC(=O)[C@@H](C)c1c(O)n(C)c(=O)n(C)c1=O ZINC000001383620 342699361 /nfs/dbraw/zinc/69/93/61/342699361.db2.gz PVXBGKJRSWGOEB-YFKPBYRVSA-N 0 2 242.231 -0.538 50 0 BBAALN COC(=O)[C@H](C)c1c(O)n(C)c(=O)n(C)c1=O ZINC000001383621 342699315 /nfs/dbraw/zinc/69/93/15/342699315.db2.gz PVXBGKJRSWGOEB-RXMQYKEDSA-N 0 2 242.231 -0.538 50 0 BBAALN Cc1cc(-c2c(O)n(C)c(=O)n(C)c2=O)n[nH]1 ZINC000001402363 353387064 /nfs/dbraw/zinc/38/70/64/353387064.db2.gz GRCAUCRVAXVVNF-UHFFFAOYSA-N 0 2 236.231 -0.148 50 0 BBAALN CN1C(=O)[C@@H](O)N(c2cccnc2)C1=O ZINC000001514641 343270627 /nfs/dbraw/zinc/27/06/27/343270627.db2.gz QCSZIZLRSZLIHK-MRVPVSSYSA-N 0 2 207.189 -0.202 50 0 BBAALN CN1C(=O)[C@H](O)N(c2cccnc2)C1=O ZINC000001514644 343270692 /nfs/dbraw/zinc/27/06/92/343270692.db2.gz QCSZIZLRSZLIHK-QMMMGPOBSA-N 0 2 207.189 -0.202 50 0 BBAALN Cc1nc(N)c(CS(=O)(=O)[O-])c[nH+]1 ZINC000001644960 180162731 /nfs/dbraw/zinc/16/27/31/180162731.db2.gz BONBSNIMLNTEIY-UHFFFAOYSA-N 0 2 203.223 -0.245 50 0 BBAALN CSc1nc(N)c(S(=O)(=O)[O-])c(N)[nH+]1 ZINC000001692415 342709474 /nfs/dbraw/zinc/70/94/74/342709474.db2.gz NLIPMTYIUKWPGW-UHFFFAOYSA-N 0 2 236.278 -0.390 50 0 BBAALN O=C([O-])C[C@@H]1C(=O)NCC[N@@H+]1Cc1cccnc1 ZINC000001926621 383940667 /nfs/dbraw/zinc/94/06/67/383940667.db2.gz BJWIGOXECUMUEU-SNVBAGLBSA-N 0 2 249.270 -0.143 50 0 BBAALN O=C([O-])C[C@@H]1C(=O)NCC[N@H+]1Cc1cccnc1 ZINC000001926621 383940661 /nfs/dbraw/zinc/94/06/61/383940661.db2.gz BJWIGOXECUMUEU-SNVBAGLBSA-N 0 2 249.270 -0.143 50 0 BBAALN O=C([O-])C[C@H]1C(=O)NCC[N@@H+]1Cc1cccnc1 ZINC000001926623 383941210 /nfs/dbraw/zinc/94/12/10/383941210.db2.gz BJWIGOXECUMUEU-JTQLQIEISA-N 0 2 249.270 -0.143 50 0 BBAALN O=C([O-])C[C@H]1C(=O)NCC[N@H+]1Cc1cccnc1 ZINC000001926623 383941207 /nfs/dbraw/zinc/94/12/07/383941207.db2.gz BJWIGOXECUMUEU-JTQLQIEISA-N 0 2 249.270 -0.143 50 0 BBAALN CNc1nc(C(=O)[O-])[nH+]c(N2CCOCC2)n1 ZINC000002392043 132314954 /nfs/dbraw/zinc/31/49/54/132314954.db2.gz QIOLAVQNPVTVCM-UHFFFAOYSA-N 0 2 239.235 -0.552 50 0 BBAALN CNc1nc(N2CCOCC2)nc(C(=O)[O-])[nH+]1 ZINC000002392043 132314951 /nfs/dbraw/zinc/31/49/51/132314951.db2.gz QIOLAVQNPVTVCM-UHFFFAOYSA-N 0 2 239.235 -0.552 50 0 BBAALN CN1C(=O)N(C)[C@H]2Nc3nonc3N[C@@H]21 ZINC000002424931 370721160 /nfs/dbraw/zinc/72/11/60/370721160.db2.gz JGUZCYMVMNCBGF-PHDIDXHHSA-N 0 2 210.197 -0.444 50 0 BBAALN CN1C(=O)N(C)[C@@H]2Nc3nonc3N[C@H]21 ZINC000002424934 370721361 /nfs/dbraw/zinc/72/13/61/370721361.db2.gz JGUZCYMVMNCBGF-WDSKDSINSA-N 0 2 210.197 -0.444 50 0 BBAALN COC(=O)c1n[nH]c(C(=O)OC)c1O ZINC000002551345 342723711 /nfs/dbraw/zinc/72/37/11/342723711.db2.gz FBZGCRCSPADZHL-UHFFFAOYSA-N 0 2 200.150 -0.312 50 0 BBAALN O=S(=O)([O-])CCCC[NH+]1CCOCC1 ZINC000002568377 342724803 /nfs/dbraw/zinc/72/48/03/342724803.db2.gz VTOWJTPBPWTSMK-UHFFFAOYSA-N 0 2 223.294 -0.013 50 0 BBAALN C[C@H](C(=O)[O-])[N@H+]1CCNC(=O)C1(C)C ZINC000002598902 342725975 /nfs/dbraw/zinc/72/59/75/342725975.db2.gz PKMOMAHHHGAGNB-ZCFIWIBFSA-N 0 2 200.238 -0.330 50 0 BBAALN C[C@H](C(=O)[O-])[N@@H+]1CCNC(=O)C1(C)C ZINC000002598902 342725974 /nfs/dbraw/zinc/72/59/74/342725974.db2.gz PKMOMAHHHGAGNB-ZCFIWIBFSA-N 0 2 200.238 -0.330 50 0 BBAALN CCOCCCN1C(=O)NC(=O)C1=O ZINC000002619051 170372144 /nfs/dbraw/zinc/37/21/44/170372144.db2.gz OUEJVRGNWQXNMX-UHFFFAOYSA-N 0 2 200.194 -0.509 50 0 BBAALN Cn1nc(C(=O)[N-]C2=[NH+]CCS2)ccc1=O ZINC000002647965 388347510 /nfs/dbraw/zinc/34/75/10/388347510.db2.gz ZGKJNLDCVAFURQ-UHFFFAOYSA-N 0 2 238.272 -0.387 50 0 BBAALN Cn1nc(C(=O)NC2=NCCS2)ccc1=O ZINC000002647965 388347506 /nfs/dbraw/zinc/34/75/06/388347506.db2.gz ZGKJNLDCVAFURQ-UHFFFAOYSA-N 0 2 238.272 -0.387 50 0 BBAALN O=C([O-])/C=C/C(=O)NCC[NH+]1CCOCC1 ZINC000002738901 188160637 /nfs/dbraw/zinc/16/06/37/188160637.db2.gz FHTNKHDZDFOFAB-OWOJBTEDSA-N 0 2 228.248 -0.924 50 0 BBAALN CCC(=O)c1c(O)n(C)c(=O)n(C)c1=O ZINC000003110006 168254679 /nfs/dbraw/zinc/25/46/79/168254679.db2.gz LECRGUOAJSUUQO-UHFFFAOYSA-N 0 2 212.205 -0.618 50 0 BBAALN CN(C)S(=O)(=O)c1ccc2nnn(O)c2c1 ZINC000003324531 342732388 /nfs/dbraw/zinc/73/23/88/342732388.db2.gz MMTNAHRIPAKUCD-UHFFFAOYSA-N 0 2 242.260 -0.081 50 0 BBAALN COCCn1c(O)cc(=O)[nH]c1=S ZINC000003326513 174304232 /nfs/dbraw/zinc/30/42/32/174304232.db2.gz HGSVFBQRKXSBRU-UHFFFAOYSA-N 0 2 202.235 -0.734 50 0 BBAALN COC(=O)Cc1c(C)nc2[nH]cnn2c1=O ZINC000004283211 342745931 /nfs/dbraw/zinc/74/59/31/342745931.db2.gz WSMHWMBKCMNUGX-UHFFFAOYSA-N 0 2 222.204 -0.146 50 0 BBAALN C[C@@H](C(=O)[O-])[N@H+]1CCNC(=O)C1(C)C ZINC000004294715 342746271 /nfs/dbraw/zinc/74/62/71/342746271.db2.gz PKMOMAHHHGAGNB-LURJTMIESA-N 0 2 200.238 -0.330 50 0 BBAALN C[C@@H](C(=O)[O-])[N@@H+]1CCNC(=O)C1(C)C ZINC000004294715 342746270 /nfs/dbraw/zinc/74/62/70/342746270.db2.gz PKMOMAHHHGAGNB-LURJTMIESA-N 0 2 200.238 -0.330 50 0 BBAALN Cn1c2ccccc2n2c1n[nH]c(=O)c2=O ZINC000004629796 343707040 /nfs/dbraw/zinc/70/70/40/343707040.db2.gz LXGOFPCSPUMAAI-UHFFFAOYSA-N 0 2 216.200 -0.126 50 0 BBAALN COCCCNC(=O)C[C@H]1SC(=N)NC1=O ZINC000005015975 174240521 /nfs/dbraw/zinc/24/05/21/174240521.db2.gz QLOYSSXNPNFPRP-ZCFIWIBFSA-N 0 2 245.304 -0.304 50 0 BBAALN COCCCNC(=O)C[C@@H]1SC(=N)NC1=O ZINC000005015977 174239795 /nfs/dbraw/zinc/23/97/95/174239795.db2.gz QLOYSSXNPNFPRP-LURJTMIESA-N 0 2 245.304 -0.304 50 0 BBAALN COCCOc1ncc(OC)c(=O)[nH]1 ZINC000005350117 342762526 /nfs/dbraw/zinc/76/25/26/342762526.db2.gz KYAPQHSPUXOEHH-UHFFFAOYSA-N 0 2 200.194 -0.196 50 0 BBAALN COC(=O)Cc1cc(=O)n2nc[nH]c2n1 ZINC000005700396 342768425 /nfs/dbraw/zinc/76/84/25/342768425.db2.gz AUUJAKPEEIBYNN-UHFFFAOYSA-N 0 2 208.177 -0.455 50 0 BBAALN Nc1ccc2[nH]c([C@H](O)[C@H](O)C(=O)[O-])[nH+]c2c1 ZINC000006445419 187248604 /nfs/dbraw/zinc/24/86/04/187248604.db2.gz VLXPOBODXRBVJF-SFYZADRCSA-N 0 2 237.215 -0.376 50 0 BBAALN Nc1ccc2[nH]c([C@H](O)[C@@H](O)C(=O)[O-])[nH+]c2c1 ZINC000006445421 342778055 /nfs/dbraw/zinc/77/80/55/342778055.db2.gz VLXPOBODXRBVJF-HTQZYQBOSA-N 0 2 237.215 -0.376 50 0 BBAALN Nc1ccc2[nH]c([C@@H](O)[C@H](O)C(=O)[O-])[nH+]c2c1 ZINC000006445424 342778102 /nfs/dbraw/zinc/77/81/02/342778102.db2.gz VLXPOBODXRBVJF-YUMQZZPRSA-N 0 2 237.215 -0.376 50 0 BBAALN Nc1ccc2[nH]c([C@@H](O)[C@@H](O)C(=O)[O-])[nH+]c2c1 ZINC000006445426 188278257 /nfs/dbraw/zinc/27/82/57/188278257.db2.gz VLXPOBODXRBVJF-JGVFFNPUSA-N 0 2 237.215 -0.376 50 0 BBAALN O=c1[nH]ncc(N2CCOCC2)c1S ZINC000006493862 132318280 /nfs/dbraw/zinc/31/82/80/132318280.db2.gz IMDSBVBPWWUMSC-UHFFFAOYSA-N 0 2 213.262 -0.105 50 0 BBAALN Cc1nonc1-c1nc(-c2nonc2N)n[nH]1 ZINC000006499396 359699978 /nfs/dbraw/zinc/69/99/78/359699978.db2.gz ZQZQNNAHUAEZSY-UHFFFAOYSA-N 0 2 234.179 -0.205 50 0 BBAALN Cc1nonc1-c1n[nH]c(-c2nonc2N)n1 ZINC000006499396 359699975 /nfs/dbraw/zinc/69/99/75/359699975.db2.gz ZQZQNNAHUAEZSY-UHFFFAOYSA-N 0 2 234.179 -0.205 50 0 BBAALN COC(=O)Cc1cc(=O)n2nc(C)[nH]c2n1 ZINC000008602318 384205240 /nfs/dbraw/zinc/20/52/40/384205240.db2.gz JTCDEEYZJNCYAL-UHFFFAOYSA-N 0 2 222.204 -0.146 50 0 BBAALN CCOC(=O)CCc1n[nH]c(=O)[nH]c1=O ZINC000008628959 170212583 /nfs/dbraw/zinc/21/25/83/170212583.db2.gz ZOQNOENAESEUEA-UHFFFAOYSA-N 0 2 213.193 -0.222 50 0 biogenic,in-vitro BBAALN O=c1ccc(=O)n(CN2CCOCC2)[nH]1 ZINC000008826645 342805294 /nfs/dbraw/zinc/80/52/94/342805294.db2.gz RRRYSYOJQSAPSX-UHFFFAOYSA-N 0 2 211.221 -0.761 50 0 BBAALN Cc1nn2c(nc(C)c(CCO)c2=O)[nH]1 ZINC000008914725 180060740 /nfs/dbraw/zinc/06/07/40/180060740.db2.gz SGNOWMVAGNESHR-UHFFFAOYSA-N 0 2 208.221 -0.431 50 0 BBAALN COCCCn1c(O)cc(=O)[nH]c1=O ZINC000009190226 174266700 /nfs/dbraw/zinc/26/67/00/174266700.db2.gz DAHVIUSLDDXTHB-UHFFFAOYSA-N 0 2 200.194 -0.721 50 0 BBAALN COCCCn1c(=O)cc(O)[nH]c1=O ZINC000009190226 174266697 /nfs/dbraw/zinc/26/66/97/174266697.db2.gz DAHVIUSLDDXTHB-UHFFFAOYSA-N 0 2 200.194 -0.721 50 0 BBAALN O=C([O-])c1cnn(CC[NH+]2CCOCC2)c1 ZINC000011920449 342844567 /nfs/dbraw/zinc/84/45/67/342844567.db2.gz TVUMREDGZQISDF-UHFFFAOYSA-N 0 2 225.248 -0.087 50 0 BBAALN CSC[C@H](O)Cn1[nH]c(=O)ccc1=O ZINC000012368780 342850468 /nfs/dbraw/zinc/85/04/68/342850468.db2.gz CNBUEDMHNYJSGD-ZCFIWIBFSA-N 0 2 216.262 -0.327 50 0 BBAALN CSC[C@@H](O)Cn1[nH]c(=O)ccc1=O ZINC000012368781 342850400 /nfs/dbraw/zinc/85/04/00/342850400.db2.gz CNBUEDMHNYJSGD-LURJTMIESA-N 0 2 216.262 -0.327 50 0 BBAALN COC(=O)c1cc(C)[nH]c2nc(=O)[nH]c(=O)c1-2 ZINC000012395835 384317389 /nfs/dbraw/zinc/31/73/89/384317389.db2.gz PPEWENZZPDKADR-UHFFFAOYSA-N 0 2 235.199 -0.294 50 0 BBAALN CCOC(=O)c1c(N)[nH]nc1S(C)(=O)=O ZINC000012398436 170289235 /nfs/dbraw/zinc/28/92/35/170289235.db2.gz RGRFQWBMZWTTGH-UHFFFAOYSA-N 0 2 233.249 -0.428 50 0 BBAALN CCOC(=O)c1c(N)n[nH]c1S(C)(=O)=O ZINC000012398436 170289233 /nfs/dbraw/zinc/28/92/33/170289233.db2.gz RGRFQWBMZWTTGH-UHFFFAOYSA-N 0 2 233.249 -0.428 50 0 BBAALN CC1CC[NH+](Cc2nnnn2CC(=O)[O-])CC1 ZINC000012417805 168183812 /nfs/dbraw/zinc/18/38/12/168183812.db2.gz UVYDORLHRLGUIA-UHFFFAOYSA-N 0 2 239.279 -0.010 50 0 BBAALN O=C1NC(=O)[C@H]([C@H]2SC(=O)NC2=O)S1 ZINC000012622658 342855719 /nfs/dbraw/zinc/85/57/19/342855719.db2.gz AZCJABZHQBRNCG-XIXRPRMCSA-N 0 2 232.242 -0.310 50 0 BBAALN Cc1nn(C)c(=O)c(-c2nn[nH]n2)c1C ZINC000012926553 342861410 /nfs/dbraw/zinc/86/14/10/342861410.db2.gz YPYRZEGTIFZGJS-UHFFFAOYSA-N 0 2 206.209 -0.423 50 0 BBAALN Cn1ncc2c1nc[nH+]c2NCC(=O)[O-] ZINC000013517623 384361762 /nfs/dbraw/zinc/36/17/62/384361762.db2.gz ATVCUEAYAKIZSV-UHFFFAOYSA-N 0 2 207.193 -0.140 50 0 BBAALN Cc1nnc(NN2CCOCC2)[nH]c1=O ZINC000013521780 385348144 /nfs/dbraw/zinc/34/81/44/385348144.db2.gz HTPZJMQOBWPGRM-UHFFFAOYSA-N 0 2 211.225 -0.455 50 0 BBAALN CC1=NN([C@@H]2CCS(=O)(=O)C2)C(=O)C1 ZINC000013554952 168133835 /nfs/dbraw/zinc/13/38/35/168133835.db2.gz RXNSNOWZALAJQI-SSDOTTSWSA-N 0 2 216.262 -0.218 50 0 BBAALN CC1=NN([C@H]2CCS(=O)(=O)C2)C(=O)C1 ZINC000013554955 168134672 /nfs/dbraw/zinc/13/46/72/168134672.db2.gz RXNSNOWZALAJQI-ZETCQYMHSA-N 0 2 216.262 -0.218 50 0 BBAALN CN1C(=O)N(C)[C@@H]2Nc3nonc3N[C@@H]21 ZINC000013770014 342871735 /nfs/dbraw/zinc/87/17/35/342871735.db2.gz JGUZCYMVMNCBGF-OLQVQODUSA-N 0 2 210.197 -0.444 50 0 BBAALN CCOC(=O)Cn1c(O)cc(=O)[nH]c1=O ZINC000014983624 170218255 /nfs/dbraw/zinc/21/82/55/170218255.db2.gz WSRMGMQDTGFFGM-UHFFFAOYSA-N 0 2 214.177 -0.982 50 0 BBAALN CCOC(=O)Cn1c(=O)cc(O)[nH]c1=O ZINC000014983624 170218254 /nfs/dbraw/zinc/21/82/54/170218254.db2.gz WSRMGMQDTGFFGM-UHFFFAOYSA-N 0 2 214.177 -0.982 50 0 BBAALN O=C([O-])[C@H]1CC(=O)N(CC[NH+]2CCOCC2)C1 ZINC000015080963 342891767 /nfs/dbraw/zinc/89/17/67/342891767.db2.gz MICQDDOGLMOEIY-VIFPVBQESA-N 0 2 242.275 -0.748 50 0 BBAALN O=C([O-])[C@@H]1CC(=O)N(CC[NH+]2CCOCC2)C1 ZINC000015080965 182507240 /nfs/dbraw/zinc/50/72/40/182507240.db2.gz MICQDDOGLMOEIY-SECBINFHSA-N 0 2 242.275 -0.748 50 0 BBAALN C[NH+]1CCN(C(=O)CSCC(=O)[O-])CC1 ZINC000016971447 173068141 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