smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C(CCc1ccc(O)c(O)c1)c1c(O)cc([O-])cc1O ZINC000015113824 361465503 /nfs/dbraw/zinc/46/55/03/361465503.db2.gz CNABJBYLQABXJR-UHFFFAOYSA-N -1 3 290.271 2.030 40 10 endogenous,in-man CECBHM CC(=O)Nc1ccc([O-])c2c1C(=O)c1ccccc1C2=O ZINC000005160693 275493961 /nfs/dbraw/zinc/49/39/61/275493961.db2.gz VPZXLTVIBKOBRG-UHFFFAOYSA-N -1 3 281.267 2.126 40 10 CECBHM CC(=O)[N-]C1=NC(=O)/C(=C/c2cccc(C)c2)S1 ZINC000408752679 400566536 /nfs/dbraw/zinc/56/65/36/400566536.db2.gz JGBPBVMFRFUNAH-XFFZJAGNSA-N -1 3 260.318 2.101 40 10 CECBHM Cc1cc([O-])c2c(c1O)C(=O)c1ccccc1C2=O ZINC000004098664 301369613 /nfs/dbraw/zinc/36/96/13/301369613.db2.gz JXHLSZPLSSDYCF-UHFFFAOYSA-N -1 3 254.241 2.182 40 10 biogenic,in-vitro CECBHM Cn1nc(CNCc2ccccc2[O-])cc1C(F)(F)F ZINC000256052751 190004153 /nfs/dbraw/zinc/00/41/53/190004153.db2.gz OMRKTTVDYOHRJM-UHFFFAOYSA-N -1 3 285.269 2.434 40 10 CECBHM CCOc1cccc(/C=C2\SC([N-]C(C)=O)=NC2=O)c1 ZINC000409025909 375518203 /nfs/dbraw/zinc/51/82/03/375518203.db2.gz ADZJNUJPVOPRMF-WQLSENKSSA-N -1 3 290.344 2.192 40 10 CECBHM [O-]c1ccccc1CNCc1ccn(C(F)F)n1 ZINC000256051554 526374535 /nfs/dbraw/zinc/37/45/35/526374535.db2.gz JPVVVXMUXUWQEZ-UHFFFAOYSA-N -1 3 253.252 2.274 40 10 CECBHM CC(=O)[N-]C1=NC(=O)/C(=C/c2c[nH]c3ccccc23)S1 ZINC000408763475 400566486 /nfs/dbraw/zinc/56/64/86/400566486.db2.gz FRBGAUTXFXELBQ-SDQBBNPISA-N -1 3 285.328 2.274 40 10 CECBHM [O-]c1ccccc1CNCc1ccn(CC(F)(F)F)n1 ZINC000256051413 526374700 /nfs/dbraw/zinc/37/47/00/526374700.db2.gz JBNWAPJJEVQWFX-UHFFFAOYSA-N -1 3 285.269 2.441 40 10 CECBHM Cc1cc([O-])[nH]c(=O)c1C(=O)CC(=O)c1ccccc1 ZINC000104094655 364677405 /nfs/dbraw/zinc/67/74/05/364677405.db2.gz DUKJFRAWVOJCTF-UHFFFAOYSA-N -1 3 271.272 2.257 40 10 CECBHM Cc1cc(=O)[nH]c([O-])c1C(=O)CC(=O)c1ccccc1 ZINC000104094655 364677407 /nfs/dbraw/zinc/67/74/07/364677407.db2.gz DUKJFRAWVOJCTF-UHFFFAOYSA-N -1 3 271.272 2.257 40 10 CECBHM Cc1nc2c(c(=O)[n-]1)CCN(Cc1ccc(N(C)C)cc1)C2 ZINC000072373670 176385125 /nfs/dbraw/zinc/38/51/25/176385125.db2.gz UGQVAQPDDSOGLB-UHFFFAOYSA-N -1 3 298.390 2.115 40 10 CECBHM O=C(CCc1ccc(O)c(O)c1)c1ccc([O-])c(O)c1O ZINC000005640693 170122928 /nfs/dbraw/zinc/12/29/28/170122928.db2.gz CISQVWHIYYYZMR-UHFFFAOYSA-N -1 3 290.271 2.030 40 10 CECBHM O=C(Cc1ccc(F)cc1)c1ccc([O-])c(O)c1O ZINC000000301217 169602111 /nfs/dbraw/zinc/60/21/11/169602111.db2.gz AJUOCCICGXUFGN-UHFFFAOYSA-N -1 3 262.236 2.368 40 10 CECBHM CCCCOC(=O)c1[n-]nc(C)c1N=NN(C)C ZINC000104127812 364679917 /nfs/dbraw/zinc/67/99/17/364679917.db2.gz INJJVQTUPKEDHI-PFONDFGASA-N -1 3 253.306 2.235 40 10 CECBHM CCCCOC(=O)c1n[n-]c(C)c1N=NN(C)C ZINC000104127812 364679923 /nfs/dbraw/zinc/67/99/23/364679923.db2.gz INJJVQTUPKEDHI-PFONDFGASA-N -1 3 253.306 2.235 40 10 CECBHM CCCCN(C)N=Nc1[n-]ncc1C(=O)OCC ZINC000018183045 361516762 /nfs/dbraw/zinc/51/67/62/361516762.db2.gz CWYXGQNFQVKDRZ-CCEZHUSRSA-N -1 3 253.306 2.317 40 10 CECBHM CCCCN(C)N=Nc1n[n-]cc1C(=O)OCC ZINC000018183045 361516766 /nfs/dbraw/zinc/51/67/66/361516766.db2.gz CWYXGQNFQVKDRZ-CCEZHUSRSA-N -1 3 253.306 2.317 40 10 CECBHM O=c1ccc2c([n-]1)C(=O)c1cc3c(cc1C2=O)CCCC3 ZINC000016940017 285016653 /nfs/dbraw/zinc/01/66/53/285016653.db2.gz JUEVAQNINRBAFT-UHFFFAOYSA-N -1 3 279.295 2.441 40 10 CECBHM Nc1ccc(OCc2nc(-c3ccco3)n[n-]2)cc1 ZINC000062719566 527496888 /nfs/dbraw/zinc/49/68/88/527496888.db2.gz OPQRCRFVDHCABK-UHFFFAOYSA-N -1 3 256.265 2.226 40 10 CECBHM CCCCN(C)N=Nc1c(C)n[n-]c1C(=O)OC ZINC000018058502 361513378 /nfs/dbraw/zinc/51/33/78/361513378.db2.gz QPJJENPWBARMJN-CCEZHUSRSA-N -1 3 253.306 2.235 40 10 CECBHM CCCCN(C)N=Nc1c(C)[n-]nc1C(=O)OC ZINC000018058502 361513386 /nfs/dbraw/zinc/51/33/86/361513386.db2.gz QPJJENPWBARMJN-CCEZHUSRSA-N -1 3 253.306 2.235 40 10 CECBHM CC(=O)NC1=NC(=O)/C(=C/c2cc(Cl)ccc2[O-])S1 ZINC000409026078 375518383 /nfs/dbraw/zinc/51/83/83/375518383.db2.gz FPMGKUJOXQFOSW-YHYXMXQVSA-N -1 3 296.735 2.152 40 10 CECBHM CCCCN(C)N=Nc1[n-]ncc1C(=O)OCC ZINC000104096323 364677541 /nfs/dbraw/zinc/67/75/41/364677541.db2.gz CWYXGQNFQVKDRZ-PFONDFGASA-N -1 3 253.306 2.317 40 10 CECBHM CCCCN(C)N=Nc1n[n-]cc1C(=O)OCC ZINC000104096323 364677543 /nfs/dbraw/zinc/67/75/43/364677543.db2.gz CWYXGQNFQVKDRZ-PFONDFGASA-N -1 3 253.306 2.317 40 10 CECBHM [O-]c1ccc(Cl)cc1CN1CCC(CO)CC1 ZINC000305735179 344710889 /nfs/dbraw/zinc/71/08/89/344710889.db2.gz RMBWNXYYKBWKRM-UHFFFAOYSA-N -1 3 255.745 2.250 40 10 CECBHM O=c1cc(N=Nc2ccc(Cl)cc2)[nH]c(=O)[n-]1 ZINC000100368447 285216599 /nfs/dbraw/zinc/21/65/99/285216599.db2.gz VTVWKVYGAZNCRN-PFONDFGASA-N -1 3 250.645 2.132 40 10 CECBHM CCOC(=O)c1ccc(Br)c([O-])c1O ZINC000098179116 364536940 /nfs/dbraw/zinc/53/69/40/364536940.db2.gz PSZXIAXXYJBWNW-UHFFFAOYSA-N -1 3 261.071 2.037 40 10 CECBHM CC(C)n1ccc(CNCc2ccc(O)cc2[O-])n1 ZINC000256051521 520002520 /nfs/dbraw/zinc/00/25/20/520002520.db2.gz JLVQJORZKHYXDK-UHFFFAOYSA-N -1 3 261.325 2.165 40 10 CECBHM CCCCOC(=O)c1[n-]nc(C)c1N=NN(C)C ZINC000018120931 361514835 /nfs/dbraw/zinc/51/48/35/361514835.db2.gz INJJVQTUPKEDHI-CCEZHUSRSA-N -1 3 253.306 2.235 40 10 CECBHM CCCCOC(=O)c1n[n-]c(C)c1N=NN(C)C ZINC000018120931 361514839 /nfs/dbraw/zinc/51/48/39/361514839.db2.gz INJJVQTUPKEDHI-CCEZHUSRSA-N -1 3 253.306 2.235 40 10 CECBHM O=C1c2cccnc2C(=O)c2c([O-])c3ccccc3c(O)c21 ZINC000103979760 285026732 /nfs/dbraw/zinc/02/67/32/285026732.db2.gz RJBNYPKWJNBAAQ-UHFFFAOYSA-N -1 3 291.262 2.421 40 10 CECBHM O=C1c2cccnc2C(=O)c2c(O)c3ccccc3c([O-])c21 ZINC000103979760 285026736 /nfs/dbraw/zinc/02/67/36/285026736.db2.gz RJBNYPKWJNBAAQ-UHFFFAOYSA-N -1 3 291.262 2.421 40 10 CECBHM O=C1c2cccc([O-])c2C(=O)c2nc3ccccc3nc21 ZINC000066091791 285017297 /nfs/dbraw/zinc/01/72/97/285017297.db2.gz WBLICCUHMBGUCI-UHFFFAOYSA-N -1 3 276.251 2.111 40 10 CECBHM [O-]c1ccccc1CNCc1ccn(CC(F)F)n1 ZINC000256052081 526374916 /nfs/dbraw/zinc/37/49/16/526374916.db2.gz LVWRDXVYXVCUGY-UHFFFAOYSA-N -1 3 267.279 2.144 40 10 CECBHM C[NH+](C)Cc1cc(C(=O)c2ccccc2)c([O-])cc1[O-] ZINC000001603305 361211516 /nfs/dbraw/zinc/21/15/16/361211516.db2.gz UKABBGIFQJXCEB-UHFFFAOYSA-N -1 3 271.316 2.390 40 10 CECBHM [O-]c1c(O)c(O)ccc1-c1cnc2ccccc2n1 ZINC000004770553 170014255 /nfs/dbraw/zinc/01/42/55/170014255.db2.gz HIKSBYGRGIYCDZ-UHFFFAOYSA-N -1 3 254.245 2.414 40 10 CECBHM CCCCN(C)N=Nc1c(C)n[n-]c1C(=O)OC ZINC000104119197 394717764 /nfs/dbraw/zinc/71/77/64/394717764.db2.gz QPJJENPWBARMJN-PFONDFGASA-N -1 3 253.306 2.235 40 10 CECBHM CCCCN(C)N=Nc1c(C)[n-]nc1C(=O)OC ZINC000104119197 394717765 /nfs/dbraw/zinc/71/77/65/394717765.db2.gz QPJJENPWBARMJN-PFONDFGASA-N -1 3 253.306 2.235 40 10 CECBHM CN(C)Cc1cc(C=O)cc(Br)c1[O-] ZINC000202466375 260137610 /nfs/dbraw/zinc/13/76/10/260137610.db2.gz LQVDDMGMKLUDAR-UHFFFAOYSA-N -1 3 258.115 2.029 40 10 CECBHM CC(C)Cn1ccc(CNCc2ccc(O)cc2[O-])n1 ZINC000256053341 190005159 /nfs/dbraw/zinc/00/51/59/190005159.db2.gz RBKPNZRCGOCWTD-UHFFFAOYSA-N -1 3 275.352 2.240 40 10 CECBHM