smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1ccc(N)cc1[NH+]1CCCCC1 4413343 132180003 /nfs/dbraw/zinc/18/00/03/132180003.db2.gz YMIBOSKQMQQTBA-UHFFFAOYSA-N 1 2 190.290 2.568 50 0 AFAALO Cc1c(N)cccc1[NH+]1CCCCC1 4245263 132180033 /nfs/dbraw/zinc/18/00/33/132180033.db2.gz WWOCROPCEZGXAL-UHFFFAOYSA-N 1 2 190.290 2.568 50 0 AFAALO Cc1ccc([NH+]2CCCCC2)cc1N 32008322 132187232 /nfs/dbraw/zinc/18/72/32/132187232.db2.gz FJKVVIALTHZRGM-UHFFFAOYSA-N 1 2 190.290 2.568 50 0 AFAALO Cc1ccc2c(C)cc(C)c(O)c2[nH+]1 235898 342932064 /nfs/dbraw/zinc/93/20/64/342932064.db2.gz UPPOGIWKARTVGH-UHFFFAOYSA-N 1 2 187.242 2.866 50 0 AFAALO Cc1[nH]c2ccc(Cl)cc2[nH+]1 394633 342937475 /nfs/dbraw/zinc/93/74/75/342937475.db2.gz NICFDLORAOTXMD-UHFFFAOYSA-N 1 2 166.611 2.525 50 0 in-vitro AFAALO CC(C)Cc1[nH+]c2ccccc2n1C 572578 342941288 /nfs/dbraw/zinc/94/12/88/342941288.db2.gz OIRUSBTZRFGWGQ-UHFFFAOYSA-N 1 2 188.274 2.772 50 0 AFAALO Cc1cc2ccccc2c[nH+]1 1555546 342947034 /nfs/dbraw/zinc/94/70/34/342947034.db2.gz FVVXWRGARUACNW-UHFFFAOYSA-N 1 2 143.189 2.543 50 0 in-vitro AFAALO Cc1[nH+]ccc2ccccc12 1667772 342955578 /nfs/dbraw/zinc/95/55/78/342955578.db2.gz PBYMYAJONQZORL-UHFFFAOYSA-N 1 2 143.189 2.543 50 0 in-vitro AFAALO Cc1[nH+]c2ccc(Cl)cc2n1C 13283551 343033785 /nfs/dbraw/zinc/03/37/85/343033785.db2.gz PXHZAFCSTGGQSG-UHFFFAOYSA-N 1 2 180.638 2.535 50 0 AFAALO Cc1cc2[nH+]c[nH]c2cc1Cl 17047359 343046000 /nfs/dbraw/zinc/04/60/00/343046000.db2.gz CMRKDXGOFRFBFT-UHFFFAOYSA-N 1 2 166.611 2.525 50 0 AFAALO CC[C@H](C)[NH2+]c1ccc(OC)cc1 19772156 343060038 /nfs/dbraw/zinc/06/00/38/343060038.db2.gz DOZUZCUKDUMHHG-VIFPVBQESA-N 1 2 179.263 2.906 50 0 AFAALO Cc1cccc(Nc2[nH+]cccc2N)c1 20317649 343071985 /nfs/dbraw/zinc/07/19/85/343071985.db2.gz OWROLTVNXRCEDW-UHFFFAOYSA-N 1 2 199.257 2.716 50 0 AFAALO Cc1cccc(-c2ccc(N)[nH+]c2)c1 22201008 343080295 /nfs/dbraw/zinc/08/02/95/343080295.db2.gz LQDSRLVJJZYKEM-UHFFFAOYSA-N 1 2 184.242 2.639 50 0 AFAALO Cc1cc2cc(F)ccc2c[nH+]1 95495974 343683882 /nfs/dbraw/zinc/68/38/82/343683882.db2.gz VOPGKTCXFTUWMT-UHFFFAOYSA-N 1 2 161.179 2.682 50 0 in-vitro AFAALO C(=C/c1[nH]cc[nH+]1)\c1ccccc1 5606662 166043382 /nfs/dbraw/zinc/04/33/82/166043382.db2.gz OPHSKKPSEMOQLM-VOTSOKGWSA-N 1 2 170.215 2.580 50 0 AFAALO C=CNc1[nH+]ccc2ccccc12 395961 166210868 /nfs/dbraw/zinc/21/08/68/166210868.db2.gz BMGYPKYOMROGPI-UHFFFAOYSA-N 1 2 170.215 2.790 50 0 AFAALO CC(C)(C)CNc1cccc[nH+]1 5283964 166353003 /nfs/dbraw/zinc/35/30/03/166353003.db2.gz LDKRDTGJDTXAGK-UHFFFAOYSA-N 1 2 164.252 2.540 50 0 AFAALO CC(C)(C)c1cn2ccccc2[nH+]1 4235097 166387623 /nfs/dbraw/zinc/38/76/23/166387623.db2.gz PGLHGXMDGUTQON-UHFFFAOYSA-N 1 2 174.247 2.632 50 0 in-vitro AFAALO CC(C)(C)c1[nH]c2ccccc2[nH+]1 144226 166389940 /nfs/dbraw/zinc/38/99/40/166389940.db2.gz ZQWHWRQRGKZTSE-UHFFFAOYSA-N 1 2 174.247 2.860 50 0 in-vitro AFAALO CC(C)Cc1[nH]c2ccccc2[nH+]1 509669 166504279 /nfs/dbraw/zinc/50/42/79/166504279.db2.gz ICSHJXKBLINVJB-UHFFFAOYSA-N 1 2 174.247 2.761 50 0 in-vitro AFAALO CCCOc1ccc([NH2+]CC)cc1 19738175 167018431 /nfs/dbraw/zinc/01/84/31/167018431.db2.gz AAYDNJSTPQFOLZ-UHFFFAOYSA-N 1 2 179.263 2.907 50 0 AFAALO CCC[C@@H](C)Nc1ccc[nH+]c1C 85711987 167037153 /nfs/dbraw/zinc/03/71/53/167037153.db2.gz XBTGQKCMYYSDKU-SECBINFHSA-N 1 2 178.279 2.991 50 0 AFAALO CCC[C@H](C)Nc1ccc[nH+]c1C 85711992 167070946 /nfs/dbraw/zinc/07/09/46/167070946.db2.gz XBTGQKCMYYSDKU-VIFPVBQESA-N 1 2 178.279 2.991 50 0 AFAALO CCCc1[nH]c2ccccc2[nH+]1 394878 167113221 /nfs/dbraw/zinc/11/32/21/167113221.db2.gz FBLJZPQLNMVEMR-UHFFFAOYSA-N 1 2 160.220 2.515 50 0 AFAALO CCCc1[nH+]c2ccccc2n1C 389389 167113298 /nfs/dbraw/zinc/11/32/98/167113298.db2.gz FOBAORYUGLRZPQ-UHFFFAOYSA-N 1 2 174.247 2.526 50 0 in-vitro AFAALO CC[NH+](CC)c1ccc(C)cc1 1648194 167171901 /nfs/dbraw/zinc/17/19/01/167171901.db2.gz HKJNHYJTVPWVGV-UHFFFAOYSA-N 1 2 163.264 2.841 50 0 in-vitro AFAALO CC[NH+](CC)c1ccccc1C 1648193 167175681 /nfs/dbraw/zinc/17/56/81/167175681.db2.gz YQYUUNRAPYPAPC-UHFFFAOYSA-N 1 2 163.264 2.841 50 0 AFAALO CC[NH+](CC)c1ccccc1 5849806 167177771 /nfs/dbraw/zinc/17/77/71/167177771.db2.gz GGSUCNLOZRCGPQ-UHFFFAOYSA-N 1 2 149.237 2.533 50 0 in-vitro AFAALO CC[NH+](CC)c1cccc(C)c1 1626902 167177826 /nfs/dbraw/zinc/17/78/26/167177826.db2.gz CIPVVROJHKLHJI-UHFFFAOYSA-N 1 2 163.264 2.841 50 0 AFAALO CC[N@@H+](c1ccccc1)C(C)C 2564784 167196301 /nfs/dbraw/zinc/19/63/01/167196301.db2.gz LHGCJZLKSBOOTD-UHFFFAOYSA-N 1 2 163.264 2.921 50 0 AFAALO CC[N@H+](c1ccccc1)C(C)C 2564784 167196302 /nfs/dbraw/zinc/19/63/02/167196302.db2.gz LHGCJZLKSBOOTD-UHFFFAOYSA-N 1 2 163.264 2.921 50 0 AFAALO CC[NH2+]c1ccc(OCC)cc1 19772335 167310529 /nfs/dbraw/zinc/31/05/29/167310529.db2.gz LCIDBIBUGVRZAC-UHFFFAOYSA-N 1 2 165.236 2.517 50 0 in-vitro AFAALO CCOC(=[NH2+])c1ccc(Cl)cc1 37928012 167318013 /nfs/dbraw/zinc/31/80/13/167318013.db2.gz XHYSKFPWUYZGCV-UHFFFAOYSA-N 1 2 183.638 2.702 50 0 in-vitro AFAALO CCOC(=[NH2+])c1cccc(Cl)c1 37928016 167318452 /nfs/dbraw/zinc/31/84/52/167318452.db2.gz OPYSSPVJNQBDQR-UHFFFAOYSA-N 1 2 183.638 2.702 50 0 AFAALO CC[PH+](CC)c1ccccc1 1606010 167431538 /nfs/dbraw/zinc/43/15/38/167431538.db2.gz LVTCZSBUROAWTE-UHFFFAOYSA-N 1 2 166.204 2.834 50 0 in-vitro AFAALO CCc1[nH+]c2ccccc2n1C1CC1 95883540 167776940 /nfs/dbraw/zinc/77/69/40/167776940.db2.gz MAWZHJVHCANLKN-UHFFFAOYSA-N 1 2 186.258 2.934 50 0 in-vitro AFAALO COc1ccc([NH2+]C(C)(C)C)cc1 39188760 168254700 /nfs/dbraw/zinc/25/47/00/168254700.db2.gz OVJMEKXRIWAMTD-UHFFFAOYSA-N 1 2 179.263 2.906 50 0 AFAALO COc1ccc([NH2+]C(C)C)c(C)c1 60082898 168255355 /nfs/dbraw/zinc/25/53/55/168255355.db2.gz AVXMQWMSVXHUIB-UHFFFAOYSA-N 1 2 179.263 2.824 50 0 AFAALO COc1ccc([NH2+]C(C)C)cc1 2570045 168255430 /nfs/dbraw/zinc/25/54/30/168255430.db2.gz ZVAXFKMPKLESSD-UHFFFAOYSA-N 1 2 165.236 2.516 50 0 in-vitro AFAALO COc1ccc([NH2+]CC(C)C)cc1 19964715 168255482 /nfs/dbraw/zinc/25/54/82/168255482.db2.gz FYGQPDOYMGONFR-UHFFFAOYSA-N 1 2 179.263 2.763 50 0 AFAALO COc1ccc([NH2+]C(C)C)c(OC)c1 19903435 168255518 /nfs/dbraw/zinc/25/55/18/168255518.db2.gz SJPUJXNVARWDGQ-UHFFFAOYSA-N 1 2 195.262 2.524 50 0 AFAALO COc1ccc2c[nH+]c(C)cc2c1 3848045 168266685 /nfs/dbraw/zinc/26/66/85/168266685.db2.gz IRFSFYPWBSAISE-UHFFFAOYSA-N 1 2 173.215 2.552 50 0 AFAALO COc1cccc2[nH+]ccc(C)c12 38478336 168275681 /nfs/dbraw/zinc/27/56/81/168275681.db2.gz GJEPJSJPOFNPKH-UHFFFAOYSA-N 1 2 173.215 2.552 50 0 AFAALO COc1cc[nH+]c(-c2ccccc2)c1 47211964 168278371 /nfs/dbraw/zinc/27/83/71/168278371.db2.gz OXUCGUHGNJQWMT-UHFFFAOYSA-N 1 2 185.226 2.757 50 0 in-vitro AFAALO COc1cc[nH+]c2ccc(C)cc12 6420866 168280551 /nfs/dbraw/zinc/28/05/51/168280551.db2.gz DTKDECMXVFQCGW-UHFFFAOYSA-N 1 2 173.215 2.552 50 0 AFAALO C[C@@H](Nc1c[nH]c[nH+]1)C1CCCCC1 225511153 168386017 /nfs/dbraw/zinc/38/60/17/168386017.db2.gz SYONYHLTBXKLJQ-SECBINFHSA-N 1 2 193.294 2.790 50 0 AFAALO C[C@@H](Nc1cccc[nH+]1)c1ccco1 3885555 168386119 /nfs/dbraw/zinc/38/61/19/168386119.db2.gz USNHDBZHLJXKIW-SECBINFHSA-N 1 2 188.230 2.848 50 0 in-vitro AFAALO C[C@H](Nc1c[nH]c[nH+]1)C1CCCCC1 225511122 168573400 /nfs/dbraw/zinc/57/34/00/168573400.db2.gz SYONYHLTBXKLJQ-VIFPVBQESA-N 1 2 193.294 2.790 50 0 AFAALO C[C@H]1[C@H](C)CCC[C@H]1Nc1c[nH]c[nH+]1 252536416 168678265 /nfs/dbraw/zinc/67/82/65/168678265.db2.gz IMZVADIYFSRRNX-KXUCPTDWSA-N 1 2 193.294 2.646 50 0 AFAALO Cc1ccc(-c2ccc(N)[nH+]c2)cc1 22201004 168793618 /nfs/dbraw/zinc/79/36/18/168793618.db2.gz KKSNKMREWHGJFJ-UHFFFAOYSA-N 1 2 184.242 2.639 50 0 AFAALO Cc1cccc(NC2=[NH+]CCS2)c1 4619751 168869731 /nfs/dbraw/zinc/86/97/31/168869731.db2.gz JHSCWJJDCLNPBP-UHFFFAOYSA-N 1 2 192.287 2.510 50 0 AFAALO Clc1ccc(-c2[nH]cc[nH+]2)cc1 11535795 169021445 /nfs/dbraw/zinc/02/14/45/169021445.db2.gz HJCFDCKEUGZLPS-UHFFFAOYSA-N 1 2 178.622 2.730 50 0 AFAALO Clc1ccc(-c2c[nH]c[nH+]2)cc1 5974211 169021912 /nfs/dbraw/zinc/02/19/12/169021912.db2.gz DVKIFCXVRCGAEE-UHFFFAOYSA-N 1 2 178.622 2.730 50 0 in-vivo AFAALO Clc1ccc(-n2cc[nH+]c2)cc1 156200 169022349 /nfs/dbraw/zinc/02/23/49/169022349.db2.gz BARLRKAYTDVUIS-UHFFFAOYSA-N 1 2 178.622 2.526 50 0 in-vitro AFAALO Clc1ccc2[nH+]c(C3CC3)cn2c1 501788 169022714 /nfs/dbraw/zinc/02/27/14/169022714.db2.gz HPFINAOMXOUHEV-UHFFFAOYSA-N 1 2 192.649 2.865 50 0 AFAALO Clc1ccc(Cn2cc[nH+]c2)cc1 161401 169023868 /nfs/dbraw/zinc/02/38/68/169023868.db2.gz RPLWYOLCHGTNSX-UHFFFAOYSA-N 1 2 192.649 2.585 50 0 in-vivo AFAALO Clc1cccc(Cn2cc[nH+]c2)c1 35143438 169024643 /nfs/dbraw/zinc/02/46/43/169024643.db2.gz DARGVYVMURXBSO-UHFFFAOYSA-N 1 2 192.649 2.585 50 0 in-vivo AFAALO Clc1ccccc1Cn1cc[nH+]c1 26473883 169024730 /nfs/dbraw/zinc/02/47/30/169024730.db2.gz FGLXEODJTYLSDV-UHFFFAOYSA-N 1 2 192.649 2.585 50 0 AFAALO Clc1cccc(-n2cc[nH+]c2)c1 1755542 169024740 /nfs/dbraw/zinc/02/47/40/169024740.db2.gz LEKTXVRARNYCNV-UHFFFAOYSA-N 1 2 178.622 2.526 50 0 in-vitro AFAALO Clc1cccc(C2=[NH+]CCC2)c1 71615063 169024917 /nfs/dbraw/zinc/02/49/17/169024917.db2.gz FHVNCODOPTYOJD-UHFFFAOYSA-N 1 2 179.650 2.923 50 0 AFAALO Clc1ccccc1-n1cc[nH+]c1 157127 169025354 /nfs/dbraw/zinc/02/53/54/169025354.db2.gz ZGGZGKAVJNFVHE-UHFFFAOYSA-N 1 2 178.622 2.526 50 0 in-vitro AFAALO FC1(F)CC[N@H+](Cc2ccccc2)C1 22004644 169077156 /nfs/dbraw/zinc/07/71/56/169077156.db2.gz TZBVDGSCVTZPLR-UHFFFAOYSA-N 1 2 197.228 2.528 50 0 AFAALO FC1(F)CC[N@@H+](Cc2ccccc2)C1 22004644 169077158 /nfs/dbraw/zinc/07/71/58/169077158.db2.gz TZBVDGSCVTZPLR-UHFFFAOYSA-N 1 2 197.228 2.528 50 0 AFAALO Fc1ccc(Nc2cccc[nH+]2)cc1 401691 169083069 /nfs/dbraw/zinc/08/30/69/169083069.db2.gz DSVOTYHSTIRRCO-UHFFFAOYSA-N 1 2 188.205 2.964 50 0 AFAALO Fc1ccc2[nH+]c3ccccn3c2c1 523000 169085007 /nfs/dbraw/zinc/08/50/07/169085007.db2.gz SKAUYRBSZAILJU-UHFFFAOYSA-N 1 2 186.189 2.627 50 0 AFAALO [NH3+]C(c1ccccc1)c1ccccc1 1561887 169168147 /nfs/dbraw/zinc/16/81/47/169168147.db2.gz MGHPNCMVUAKAIE-UHFFFAOYSA-N 1 2 183.254 2.735 50 0 in-vitro AFAALO [NH3+]C/C(=C/F)CCc1ccc(F)cc1 1542534 169168296 /nfs/dbraw/zinc/16/82/96/169168296.db2.gz VXLBSYHAEKDUSU-JXMROGBWSA-N 1 2 197.228 2.570 50 0 in-man AFAALO [NH3+]C(C1CCCC1)C1CCCC1 37756676 169168347 /nfs/dbraw/zinc/16/83/47/169168347.db2.gz YVMKSEXXHXATPQ-UHFFFAOYSA-N 1 2 167.296 2.694 50 0 in-vitro AFAALO [NH3+]C(c1cccs1)c1cccs1 35186320 169168379 /nfs/dbraw/zinc/16/83/79/169168379.db2.gz HEAOJLNXGDGSIZ-UHFFFAOYSA-N 1 2 195.312 2.858 50 0 in-vitro AFAALO Nc1cc([NH3+])ccc1Nc1ccccc1 236194 169292954 /nfs/dbraw/zinc/29/29/54/169292954.db2.gz VOSLIUIVGWBSOK-UHFFFAOYSA-N 1 2 199.257 2.595 50 0 in-vitro AFAALO Nc1cccc(/C=C/c2ccccc2)[nH+]1 34327129 169295646 /nfs/dbraw/zinc/29/56/46/169295646.db2.gz VZOYVGQAPOCCMI-MDZDMXLPSA-N 1 2 196.253 2.834 50 0 AFAALO Nc1cccc([NH+]2CCCCCC2)c1 32008320 169296460 /nfs/dbraw/zinc/29/64/60/169296460.db2.gz TYBMLDBFQFHCSG-UHFFFAOYSA-N 1 2 190.290 2.649 50 0 in-vitro AFAALO c1ccc(CNc2cccc[nH+]2)cc1 19117258 169475941 /nfs/dbraw/zinc/47/59/41/169475941.db2.gz WYHXNQXDQQMTQI-UHFFFAOYSA-N 1 2 184.242 2.694 50 0 AFAALO c1ccc(Oc2cc[nH+]cc2)cc1 331983 169476421 /nfs/dbraw/zinc/47/64/21/169476421.db2.gz OATKXQIGHQXTDO-UHFFFAOYSA-N 1 2 171.199 2.874 50 0 in-vitro AFAALO Cc1ccccc1NC1=[NH+]CCS1 2581682 171008347 /nfs/dbraw/zinc/00/83/47/171008347.db2.gz KRKBAXHCIRTHOA-UHFFFAOYSA-N 1 2 192.287 2.510 50 0 in-vitro AFAALO COc1ccc([NH2+]CC2CC2)cc1 8699716 171022341 /nfs/dbraw/zinc/02/23/41/171022341.db2.gz QJELTXMOQPANOW-UHFFFAOYSA-N 1 2 177.247 2.517 50 0 in-vitro AFAALO c1c[nH+]c2c(c1)NC1(CCCCC1)N2 19117254 171033456 /nfs/dbraw/zinc/03/34/56/171033456.db2.gz OUKQLJBANRHVIM-UHFFFAOYSA-N 1 2 189.262 2.579 50 0 AFAALO CC(C)(C)Sc1ccc[nH+]c1N 19736829 171035949 /nfs/dbraw/zinc/03/59/49/171035949.db2.gz JBLSSTPVTVGUEG-UHFFFAOYSA-N 1 2 182.292 2.554 50 0 in-vitro AFAALO COc1ccc([NH2+][C@@H](C)C2CC2)cc1 19964773 171036869 /nfs/dbraw/zinc/03/68/69/171036869.db2.gz RUKUPEYUUFJAQX-VIFPVBQESA-N 1 2 191.274 2.906 50 0 in-vitro AFAALO COc1ccc([NH2+][C@H](C)C2CC2)cc1 19964774 171036927 /nfs/dbraw/zinc/03/69/27/171036927.db2.gz RUKUPEYUUFJAQX-SECBINFHSA-N 1 2 191.274 2.906 50 0 in-vitro AFAALO Cc1ccccc1Nc1[nH+]cccc1N 20317657 171038622 /nfs/dbraw/zinc/03/86/22/171038622.db2.gz YJQSPBXISDHBAX-UHFFFAOYSA-N 1 2 199.257 2.716 50 0 AFAALO Oc1cccc(Oc2cc[nH+]cc2)c1 37674657 171065655 /nfs/dbraw/zinc/06/56/55/171065655.db2.gz NTTLFLJSHFIPGC-UHFFFAOYSA-N 1 2 187.198 2.580 50 0 in-vitro AFAALO Nc1ccc(C2=CCCCC2)c[nH+]1 306357190 345228427 /nfs/dbraw/zinc/22/84/27/345228427.db2.gz UXYPLROKMSDVIO-UHFFFAOYSA-N 1 2 174.247 2.621 50 0 AFAALO Cc1cc2[nH+]c3n(c2cc1C)CCC3 70108 342925860 /nfs/dbraw/zinc/92/58/60/342925860.db2.gz OEQHHLTWJGGPFT-UHFFFAOYSA-N 1 2 186.258 2.599 50 0 AFAALO Cc1[nH+]c2ccccc2c2c1C[C@@H](C)O2 247862 342932023 /nfs/dbraw/zinc/93/20/23/342932023.db2.gz AASRIDAWFHRICD-MRVPVSSYSA-N 1 2 199.253 2.867 50 0 biogenic AFAALO Cc1[nH+]c2ccccc2c2c1C[C@H](C)O2 247856 342932070 /nfs/dbraw/zinc/93/20/70/342932070.db2.gz AASRIDAWFHRICD-QMMMGPOBSA-N 1 2 199.253 2.867 50 0 biogenic AFAALO C[NH+](C)c1ccc(-n2cccc2)cc1 378507 342935151 /nfs/dbraw/zinc/93/51/51/342935151.db2.gz CFYGDNRSFVHWBL-UHFFFAOYSA-N 1 2 186.258 2.543 50 0 AFAALO Cc1ccc(-c2cn3c([nH+]2)CCC3)cc1 492872 342939985 /nfs/dbraw/zinc/93/99/85/342939985.db2.gz NUYSCDYRHYLVIG-UHFFFAOYSA-N 1 2 198.269 2.805 50 0 AFAALO CCn1c[nH+]c2cc(C)c(C)cc21 509822 342940310 /nfs/dbraw/zinc/94/03/10/342940310.db2.gz YCJYZUKUIGPUHA-UHFFFAOYSA-N 1 2 174.247 2.673 50 0 AFAALO c1c2c([nH+]c3c1CCCC3)CCCC2 1037184 342943141 /nfs/dbraw/zinc/94/31/41/342943141.db2.gz LLCXJIQXTXEQID-UHFFFAOYSA-N 1 2 187.286 2.839 50 0 in-vitro AFAALO Cc1ccc2c(C)ccc(O)c2[nH+]1 1233328 342943627 /nfs/dbraw/zinc/94/36/27/342943627.db2.gz GQUFSGXAEOXQJC-UHFFFAOYSA-N 1 2 173.215 2.557 50 0 in-vitro AFAALO Cc1cc2c(c[nH+]1)Cc1ccccc1-2 1322584 342944591 /nfs/dbraw/zinc/94/45/91/342944591.db2.gz BFZOJLKTCKUREY-UHFFFAOYSA-N 1 2 181.238 2.961 50 0 biogenic AFAALO Cc1cc(Cl)cc2[nH+]c[nH]c12 1433102 342945257 /nfs/dbraw/zinc/94/52/57/342945257.db2.gz XKWUSIGMAXJOMF-UHFFFAOYSA-N 1 2 166.611 2.525 50 0 AFAALO Cc1cc(C)c2ccccc2[nH+]1 1691032 342959140 /nfs/dbraw/zinc/95/91/40/342959140.db2.gz ZTNANFDSJRRZRJ-UHFFFAOYSA-N 1 2 157.216 2.852 50 0 in-vitro AFAALO CN(Cc1ccccc1)c1cccc[nH+]1 1697261 342959910 /nfs/dbraw/zinc/95/99/10/342959910.db2.gz RVIFMDAMYNWNJV-UHFFFAOYSA-N 1 2 198.269 2.718 50 0 in-vitro AFAALO CCn1c(C)[nH+]c2cc(F)ccc21 2566800 342977577 /nfs/dbraw/zinc/97/75/77/342977577.db2.gz GNLDCZPLWNLTOY-UHFFFAOYSA-N 1 2 178.210 2.504 50 0 in-vitro AFAALO CCCCc1[nH]c2ccccc2[nH+]1 2713312 342979576 /nfs/dbraw/zinc/97/95/76/342979576.db2.gz HITWHALOZBMLHY-UHFFFAOYSA-N 1 2 174.247 2.906 50 0 endogenous,in-man AFAALO CC(C)c1[nH]c2ccccc2[nH+]1 4135512 342987745 /nfs/dbraw/zinc/98/77/45/342987745.db2.gz RITUGMAIQCZEOG-UHFFFAOYSA-N 1 2 160.220 2.686 50 0 in-vitro AFAALO Cc1cccn2cc(C(C)(C)C)[nH+]c12 4235096 342989377 /nfs/dbraw/zinc/98/93/77/342989377.db2.gz KIVKRJHRBAQCGI-UHFFFAOYSA-N 1 2 188.274 2.940 50 0 in-vitro AFAALO CC(C)c1cc(O)ccc1[NH+](C)C 4773088 342995433 /nfs/dbraw/zinc/99/54/33/342995433.db2.gz SIVWYFOWUGCQAJ-UHFFFAOYSA-N 1 2 179.263 2.582 50 0 AFAALO Cc1c[nH+]ccc1Cc1ccccc1 5161476 342999625 /nfs/dbraw/zinc/99/96/25/342999625.db2.gz AKEWMBWKZQYRNX-UHFFFAOYSA-N 1 2 183.254 2.981 50 0 AFAALO Cc1cc(Cc2ccccc2)cc[nH+]1 5419672 343002389 /nfs/dbraw/zinc/00/23/89/343002389.db2.gz FDFSVELZJFUAKL-UHFFFAOYSA-N 1 2 183.254 2.981 50 0 AFAALO CCCCCC1=[NH+]CCS1 5523903 343004652 /nfs/dbraw/zinc/00/46/52/343004652.db2.gz PIMCGAKUCICUDA-UHFFFAOYSA-N 1 2 157.282 2.712 50 0 AFAALO Cc1[nH+]ccc2c1[nH]c1cc(O)ccc12 5765036 343007855 /nfs/dbraw/zinc/00/78/55/343007855.db2.gz SATMZMMKDDTOSQ-UHFFFAOYSA-N 1 2 198.225 2.730 50 0 aggregator,endogenous,in-man AFAALO CC1=[NH+]c2ccc(N)cc2C1(C)C 5977572 343010642 /nfs/dbraw/zinc/01/06/42/343010642.db2.gz CPPYFOCHFCYAQQ-UHFFFAOYSA-N 1 2 174.247 2.652 50 0 AFAALO CC[C@H]1C[NH2+]c2ccc(OC)cc2C1 11633248 343024032 /nfs/dbraw/zinc/02/40/32/343024032.db2.gz JHVGCAOUYAULBS-SECBINFHSA-N 1 2 191.274 2.689 50 0 AFAALO CC[C@@H]1C[NH2+]c2ccc(OC)cc2C1 11633247 343024121 /nfs/dbraw/zinc/02/41/21/343024121.db2.gz JHVGCAOUYAULBS-VIFPVBQESA-N 1 2 191.274 2.689 50 0 AFAALO Cc1cccc2cc3c([nH+]c12)NCC3 11847796 343025447 /nfs/dbraw/zinc/02/54/47/343025447.db2.gz NRXUYNJCUGNHPJ-UHFFFAOYSA-N 1 2 184.242 2.511 50 0 AFAALO Cc1ccc2cc3c([nH+]c2c1)NCC3 11847795 343025532 /nfs/dbraw/zinc/02/55/32/343025532.db2.gz KJLRTXCECCTMQF-UHFFFAOYSA-N 1 2 184.242 2.511 50 0 AFAALO Cc1ccc2[nH+]c3c(cc2c1)CCN3 11847794 343025538 /nfs/dbraw/zinc/02/55/38/343025538.db2.gz AKLLTTRPEYPRRL-UHFFFAOYSA-N 1 2 184.242 2.511 50 0 AFAALO Cc1cc(NC2CCCCC2)nc[nH+]1 12016436 343028262 /nfs/dbraw/zinc/02/82/62/343028262.db2.gz SZCKNQAQIXPDOG-UHFFFAOYSA-N 1 2 191.278 2.530 50 0 AFAALO CCc1cccc(C(C)C)[nH+]1 12358899 343028765 /nfs/dbraw/zinc/02/87/65/343028765.db2.gz FBJCTMMJWADBLG-UHFFFAOYSA-N 1 2 149.237 2.767 50 0 AFAALO Cc1[nH+]c2cc(Cl)ccc2n1C 12499478 343031514 /nfs/dbraw/zinc/03/15/14/343031514.db2.gz FLDCSPABIQBYKP-UHFFFAOYSA-N 1 2 180.638 2.535 50 0 AFAALO Cc1ccc2c[nH+]ccc2c1 16125159 343043774 /nfs/dbraw/zinc/04/37/74/343043774.db2.gz PPEJLOXOMBAXES-UHFFFAOYSA-N 1 2 143.189 2.543 50 0 in-vitro AFAALO Cc1cc(C)c2cccc(O)c2[nH+]1 16697846 343044590 /nfs/dbraw/zinc/04/45/90/343044590.db2.gz UXFZNPGAWHMSRK-UHFFFAOYSA-N 1 2 173.215 2.557 50 0 AFAALO Cc1ccccc1-c1ccc(N)[nH+]c1 16946524 343045125 /nfs/dbraw/zinc/04/51/25/343045125.db2.gz BNGWKXUIDHFROZ-UHFFFAOYSA-N 1 2 184.242 2.639 50 0 in-vitro AFAALO Cc1ccc(CNc2cccc[nH+]2)o1 19772593 343060446 /nfs/dbraw/zinc/06/04/46/343060446.db2.gz MFPJKUONIRPUFH-UHFFFAOYSA-N 1 2 188.230 2.595 50 0 AFAALO CC(C)(C)Sc1ccc(N)[nH+]c1 19869659 343062602 /nfs/dbraw/zinc/06/26/02/343062602.db2.gz GPNDJOUZGOEGEI-UHFFFAOYSA-N 1 2 182.292 2.554 50 0 AFAALO CCCC[NH2+]c1ccc(OC)cc1 19964876 343065535 /nfs/dbraw/zinc/06/55/35/343065535.db2.gz OYKKYEHDNXYDHS-UHFFFAOYSA-N 1 2 179.263 2.907 50 0 AFAALO C[C@H]1CCn2c([nH+]c3ccccc32)C1 20028304 343065939 /nfs/dbraw/zinc/06/59/39/343065939.db2.gz XBZNNRROWMTSHW-VIFPVBQESA-N 1 2 186.258 2.619 50 0 AFAALO Cc1ccc(Nc2[nH+]cccc2N)cc1 20317730 343071941 /nfs/dbraw/zinc/07/19/41/343071941.db2.gz NRRYCBFHCDAHCV-UHFFFAOYSA-N 1 2 199.257 2.716 50 0 in-vitro AFAALO CCc1[nH]c2ccc(Cl)cc2[nH+]1 26440413 343087785 /nfs/dbraw/zinc/08/77/85/343087785.db2.gz AIXMQUWDZVRMJJ-UHFFFAOYSA-N 1 2 180.638 2.779 50 0 AFAALO Cc1ccc(C(C)C)c[nH+]1 32167406 343099495 /nfs/dbraw/zinc/09/94/95/343099495.db2.gz WXASMDVSGYHPAH-UHFFFAOYSA-N 1 2 135.210 2.513 50 0 in-vitro AFAALO Cc1ccc(-c2cccc(N)[nH+]2)cc1 34412901 343118538 /nfs/dbraw/zinc/11/85/38/343118538.db2.gz MHAUOJUQXWEXEK-UHFFFAOYSA-N 1 2 184.242 2.639 50 0 AFAALO Cc1ccc(C)c(Cn2cc[nH+]c2)c1 35143443 343128917 /nfs/dbraw/zinc/12/89/17/343128917.db2.gz FDJHHJMAFGAERN-UHFFFAOYSA-N 1 2 186.258 2.548 50 0 AFAALO CCc1ccc2c[nH+]ccc2c1 39119773 343202070 /nfs/dbraw/zinc/20/20/70/343202070.db2.gz ZJRSNRBJQIBSIW-UHFFFAOYSA-N 1 2 157.216 2.797 50 0 in-vitro AFAALO Cc1[nH]c2cc(Cl)c(C)cc2[nH+]1 39168568 343205034 /nfs/dbraw/zinc/20/50/34/343205034.db2.gz DIYFYTRPWDXBDY-UHFFFAOYSA-N 1 2 180.638 2.833 50 0 in-vitro AFAALO Cc1[nH]c2cc(C)c(Cl)cc2[nH+]1 39168568 343205036 /nfs/dbraw/zinc/20/50/36/343205036.db2.gz DIYFYTRPWDXBDY-UHFFFAOYSA-N 1 2 180.638 2.833 50 0 in-vitro AFAALO Cc1ccc2[nH]c(C3CC3)[nH+]c2c1 41043045 343226187 /nfs/dbraw/zinc/22/61/87/343226187.db2.gz WAASPOBYBJHHGQ-UHFFFAOYSA-N 1 2 172.231 2.749 50 0 AFAALO Cc1ccc2[nH+]c(C3CC3)[nH]c2c1 41043045 343226191 /nfs/dbraw/zinc/22/61/91/343226191.db2.gz WAASPOBYBJHHGQ-UHFFFAOYSA-N 1 2 172.231 2.749 50 0 AFAALO Cc1cc(-c2[nH]cc[nH+]2)ccc1F 41048846 343227303 /nfs/dbraw/zinc/22/73/03/343227303.db2.gz UJHUBRHIBHVESB-UHFFFAOYSA-N 1 2 176.194 2.524 50 0 in-vitro AFAALO Cc1cccc(-c2ccc(N)[nH+]c2)c1C 41209428 343232542 /nfs/dbraw/zinc/23/25/42/343232542.db2.gz DLOBNMGODHNQOZ-UHFFFAOYSA-N 1 2 198.269 2.948 50 0 in-vitro AFAALO Cc1ccc2c([nH+]1)C(C)(C)CC2 45027877 343270615 /nfs/dbraw/zinc/27/06/15/343270615.db2.gz KCZRDZRKJFJQOT-UHFFFAOYSA-N 1 2 161.248 2.614 50 0 AFAALO C[NH+](C)c1ccc(O)c2ccccc12 45258790 343272172 /nfs/dbraw/zinc/27/21/72/343272172.db2.gz QTXDOZVNRMLLPN-UHFFFAOYSA-N 1 2 187.242 2.611 50 0 AFAALO Cc1cc(C)c(-n2cc[nH+]c2)cc1C 67431903 343410986 /nfs/dbraw/zinc/41/09/86/343410986.db2.gz HCTITLJGACKIEK-UHFFFAOYSA-N 1 2 186.258 2.798 50 0 AFAALO CC1(C)CCC([NH3+])(C(F)(F)F)CC1 70654980 343520397 /nfs/dbraw/zinc/52/03/97/343520397.db2.gz NMDVFRCBKHGEFM-UHFFFAOYSA-N 1 2 195.228 2.846 50 0 AFAALO CC(C)n1c[nH+]c2ccc(F)c(F)c21 74937774 343575081 /nfs/dbraw/zinc/57/50/81/343575081.db2.gz DHZCGWZHWVIVAL-UHFFFAOYSA-N 1 2 196.200 2.895 50 0 in-vitro AFAALO CCn1c(C)[nH+]c2ccc(F)c(F)c21 85477322 343644077 /nfs/dbraw/zinc/64/40/77/343644077.db2.gz SKDUYSLVKIQPBU-UHFFFAOYSA-N 1 2 196.200 2.643 50 0 in-vitro AFAALO CC[C@H](C)Nc1ccc[nH+]c1C 85711818 343646577 /nfs/dbraw/zinc/64/65/77/343646577.db2.gz JPRPLIOZHBYWHD-QMMMGPOBSA-N 1 2 164.252 2.600 50 0 AFAALO Cc1[nH+]cccc1NC1CCCC1 85711640 343646630 /nfs/dbraw/zinc/64/66/30/343646630.db2.gz LDTAHVODYACQSR-UHFFFAOYSA-N 1 2 176.263 2.745 50 0 AFAALO CCC(CC)Nc1ccc[nH+]c1C 85712134 343646623 /nfs/dbraw/zinc/64/66/23/343646623.db2.gz YJAMAWDRFHKDGO-UHFFFAOYSA-N 1 2 178.279 2.991 50 0 AFAALO CC[C@H](C)CNc1ccc[nH+]c1C 85712016 343646649 /nfs/dbraw/zinc/64/66/49/343646649.db2.gz ICLVDRLQMHSYGD-VIFPVBQESA-N 1 2 178.279 2.848 50 0 AFAALO Cc1[nH+]cccc1NCc1ccco1 85711867 343646775 /nfs/dbraw/zinc/64/67/75/343646775.db2.gz ZYMQGHBPBLUUFM-UHFFFAOYSA-N 1 2 188.230 2.595 50 0 AFAALO Cc1[nH+]cccc1N[C@@H](C)C(C)C 85712173 343647062 /nfs/dbraw/zinc/64/70/62/343647062.db2.gz BUZIDXWJLGVGSI-VIFPVBQESA-N 1 2 178.279 2.846 50 0 AFAALO Cc1[nH+]cccc1N[C@H](C)C(C)C 85712176 343647251 /nfs/dbraw/zinc/64/72/51/343647251.db2.gz BUZIDXWJLGVGSI-SECBINFHSA-N 1 2 178.279 2.846 50 0 AFAALO Cc1cc(C)c2c[nH+]ccc2c1 95883895 343689074 /nfs/dbraw/zinc/68/90/74/343689074.db2.gz KAXQBGPFESZQIL-UHFFFAOYSA-N 1 2 157.216 2.852 50 0 in-vitro AFAALO Cc1ccc(NC2CCCC2)c[nH+]1 96033322 343693243 /nfs/dbraw/zinc/69/32/43/343693243.db2.gz HMVHNZSKRPDWIE-UHFFFAOYSA-N 1 2 176.263 2.745 50 0 AFAALO C=Cc1ccc(Cn2cc[nH+]c2)cc1 139788469 343996415 /nfs/dbraw/zinc/99/64/15/343996415.db2.gz RURRSGMFTZVXKB-UHFFFAOYSA-N 1 2 184.242 2.574 50 0 AFAALO Cc1c(Cl)ccc2[nH]c[nH+]c12 143982808 344023329 /nfs/dbraw/zinc/02/33/29/344023329.db2.gz RFPIYIJPDBSYMR-UHFFFAOYSA-N 1 2 166.611 2.525 50 0 in-vitro AFAALO Cc1cc(N)cc([NH+]2CCCCC2)c1 165753091 344268825 /nfs/dbraw/zinc/26/88/25/344268825.db2.gz JULYEAPKBOSKOO-UHFFFAOYSA-N 1 2 190.290 2.568 50 0 AFAALO c1ccc(NC2CCCCC2)[nH+]c1 135490 351270854 /nfs/dbraw/zinc/27/08/54/351270854.db2.gz UUMQKWWKCDCMJS-UHFFFAOYSA-N 1 2 176.263 2.826 50 0 in-vitro AFAALO c1ccc(NCc2cccs2)[nH+]c1 180158 351273144 /nfs/dbraw/zinc/27/31/44/351273144.db2.gz SQJPDAQZMOQYLY-UHFFFAOYSA-N 1 2 190.271 2.755 50 0 in-vitro AFAALO Oc1ccc[nH+]c1CCc1ccccc1 186292 351273594 /nfs/dbraw/zinc/27/35/94/351273594.db2.gz KLUVOVVACZMJNX-UHFFFAOYSA-N 1 2 199.253 2.572 50 0 AFAALO c1csc(-c2cn3c([nH+]2)CCC3)c1 245490 351274683 /nfs/dbraw/zinc/27/46/83/351274683.db2.gz RHBCZTINOYSRSD-UHFFFAOYSA-N 1 2 190.271 2.558 50 0 AFAALO c1ccc(Nc2cccc[nH+]2)cc1 343387 351276402 /nfs/dbraw/zinc/27/64/02/351276402.db2.gz HUDSSSKDWYXKGP-UHFFFAOYSA-N 1 2 170.215 2.825 50 0 in-vitro AFAALO c1csc(-c2c[nH+]c3n2CCC3)c1 388812 351276895 /nfs/dbraw/zinc/27/68/95/351276895.db2.gz LYZIBEKPTIUDDV-UHFFFAOYSA-N 1 2 190.271 2.558 50 0 in-vitro AFAALO c1cc2cccc3[nH+]c[nH]c(c1)c23 1506600 351286233 /nfs/dbraw/zinc/28/62/33/351286233.db2.gz AAQTWLBJPNLKHT-UHFFFAOYSA-N 1 2 168.199 2.716 50 0 in-vitro AFAALO Cc1cccc(Cc2c[nH]c[nH+]2)c1C 5116305 351338646 /nfs/dbraw/zinc/33/86/46/351338646.db2.gz RHDJRPPFURBGLQ-UHFFFAOYSA-N 1 2 186.258 2.617 50 0 world AFAALO Cc1c[nH]c(-c2ccc(F)cc2)[nH+]1 5116347 351338707 /nfs/dbraw/zinc/33/87/07/351338707.db2.gz DPUQCSPMWMEIML-UHFFFAOYSA-N 1 2 176.194 2.524 50 0 in-vitro AFAALO Cc1cccc(C)c1Cc1c[nH]c[nH+]1 5116309 351338865 /nfs/dbraw/zinc/33/88/65/351338865.db2.gz WWEDEECRSOOIGH-UHFFFAOYSA-N 1 2 186.258 2.617 50 0 AFAALO c1ccc2c(N3CCCC3)[nH+]ccc2c1 8382090 351356479 /nfs/dbraw/zinc/35/64/79/351356479.db2.gz YKELZPZUGDHBDU-UHFFFAOYSA-N 1 2 198.269 2.835 50 0 AFAALO CCOc1ccc([NH2+]C(C)C)cc1 19772331 351393965 /nfs/dbraw/zinc/39/39/65/351393965.db2.gz ROUZHMHAKAUBBL-UHFFFAOYSA-N 1 2 179.263 2.906 50 0 AFAALO CC[C@@H](C)[NH2+]c1ccc(OC)cc1 19772155 351394153 /nfs/dbraw/zinc/39/41/53/351394153.db2.gz DOZUZCUKDUMHHG-SECBINFHSA-N 1 2 179.263 2.906 50 0 AFAALO C[C@@H]1CCn2c([nH+]c3ccccc32)C1 20028303 351398759 /nfs/dbraw/zinc/39/87/59/351398759.db2.gz XBZNNRROWMTSHW-SECBINFHSA-N 1 2 186.258 2.619 50 0 AFAALO c1ccc(COc2cc[nH+]cc2)cc1 21982546 351409285 /nfs/dbraw/zinc/40/92/85/351409285.db2.gz WBCDUONHBLSZED-UHFFFAOYSA-N 1 2 185.226 2.661 50 0 AFAALO CCOc1ccc([NH2+]CC2CC2)cc1 37118248 351463444 /nfs/dbraw/zinc/46/34/44/351463444.db2.gz KHSOYLGMVOBGKD-UHFFFAOYSA-N 1 2 191.274 2.907 50 0 AFAALO c1ccc2[nH+]c(C3CCC3)[nH]c2c1 37389808 351468020 /nfs/dbraw/zinc/46/80/20/351468020.db2.gz ANLLPTFGRAIIOZ-UHFFFAOYSA-N 1 2 172.231 2.830 50 0 AFAALO c1ccc2c(c1)[nH+]c1n2CCCCC1 39223776 351498650 /nfs/dbraw/zinc/49/86/50/351498650.db2.gz DCTNNCRXHJPSCP-UHFFFAOYSA-N 1 2 186.258 2.763 50 0 in-vitro AFAALO c1ccc2ncc(-c3[nH]cc[nH+]3)cc2c1 44068806 351534880 /nfs/dbraw/zinc/53/48/80/351534880.db2.gz QEEBMNQIWWWIGD-UHFFFAOYSA-N 1 2 195.225 2.625 50 0 in-vitro AFAALO c1ccc2c(c1)Nc1c[nH+]ccc1O2 104684163 351714965 /nfs/dbraw/zinc/71/49/65/351714965.db2.gz IQUZGUJYBYXUEH-UHFFFAOYSA-N 1 2 184.198 2.931 50 0 AFAALO CC(C)CO[NH2+]CC1CCCCC1 134279204 351738698 /nfs/dbraw/zinc/73/86/98/351738698.db2.gz LMEVJPRYZDZUOR-UHFFFAOYSA-N 1 2 185.311 2.744 50 0 AFAALO c1c[nH+]c(-c2ccc3occc3c2)[nH]1 140528760 351744537 /nfs/dbraw/zinc/74/45/37/351744537.db2.gz NFGMQBFAKHHLEB-UHFFFAOYSA-N 1 2 184.198 2.823 50 0 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