smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COCCN(Cc1cnc2c(C)cccn12)Cc1ccccc1 ZINC000160447295 432720710 /nfs/dbraw/zinc/72/07/10/432720710.db2.gz WQLWXQCNOZHBCO-UHFFFAOYSA-N 0 1 309.413 3.291 50 70 DGIAMN CCCc1cc(CN(C)C(=O)c2cc3ccccc3cc2O)n[nH]1 ZINC000217059508 432654672 /nfs/dbraw/zinc/65/46/72/432654672.db2.gz ORQOSPTXJIPKLJ-UHFFFAOYSA-N 0 1 323.396 3.493 50 70 DGIAMN Cc1ccc2nc([C@H]3CCCN3C(=O)C(=O)c3ccco3)[nH]c2c1 ZINC000217914920 432657368 /nfs/dbraw/zinc/65/73/68/432657368.db2.gz ZPOHTGPSFBKJDG-CQSZACIVSA-N 0 1 323.352 3.011 50 70 DGIAMN Cc1cc(C[C@H](C)NC(=O)Nc2cccc3ccc(C)nc32)n[nH]1 ZINC000159777602 197363364 /nfs/dbraw/zinc/36/33/64/197363364.db2.gz WOSAGTQDLDNLAL-LBPRGKRZSA-N 0 1 323.400 3.327 50 70 DGIAMN Cc1ccc2nc([C@@H](NC(=O)Cc3ccccn3)C(C)C)[nH]c2c1 ZINC000217071054 432655040 /nfs/dbraw/zinc/65/50/40/432655040.db2.gz QFZIXDZCYIFEPU-SFHVURJKSA-N 0 1 322.412 3.322 50 70 DGIAMN CC[C@@H](O)c1cc2n(n1)CCC[N@@H+](Cc1cccc3cc[nH]c31)C2 ZINC000218487268 432657829 /nfs/dbraw/zinc/65/78/29/432657829.db2.gz QZYNWHPRMASHMG-GOSISDBHSA-N 0 1 324.428 3.214 50 70 DGIAMN CC[C@@H](O)c1cc2n(n1)CCCN(Cc1cccc3cc[nH]c31)C2 ZINC000218487268 432657834 /nfs/dbraw/zinc/65/78/34/432657834.db2.gz QZYNWHPRMASHMG-GOSISDBHSA-N 0 1 324.428 3.214 50 70 DGIAMN CC(=O)Nc1ccc(CN2CC[N@@H+](C)[C@@H](c3ccccc3)C2)cc1 ZINC000217545636 432656527 /nfs/dbraw/zinc/65/65/27/432656527.db2.gz LMTJPEYRKYBZAC-HXUWFJFHSA-N 0 1 323.440 3.134 50 70 DGIAMN CCCCc1nc(Cl)c(CN2C[C@H]3CC[C@@H](C2)[C@H]3OC)[nH]1 ZINC000217086750 432655247 /nfs/dbraw/zinc/65/52/47/432655247.db2.gz BHENYNNXAHYTAN-JYAVWHMHSA-N 0 1 311.857 3.263 50 70 DGIAMN Cc1nc2ccc(CNC(=O)[C@@H]3C[C@H]3c3ccccc3)cc2[nH]1 ZINC000217442083 432655755 /nfs/dbraw/zinc/65/57/55/432655755.db2.gz SMPFHYFLCDZWOV-JKSUJKDBSA-N 0 1 305.381 3.291 50 70 DGIAMN O=C(Cc1c[nH]c2ccccc12)NCc1n[nH]c2c1CCCCC2 ZINC000218290707 432658137 /nfs/dbraw/zinc/65/81/37/432658137.db2.gz DBRLEBLWVANJQK-UHFFFAOYSA-N 0 1 322.412 3.019 50 70 DGIAMN Cc1nc([C@H]2CCCN2C(=O)c2cc3ccccc3s2)n[nH]1 ZINC000217375326 432654401 /nfs/dbraw/zinc/65/44/01/432654401.db2.gz GECPFCDTSSDJCQ-GFCCVEGCSA-N 0 1 312.398 3.305 50 70 DGIAMN Cc1cc(C[C@@H](C)NC(=O)Nc2cccc3ccc(C)nc32)n[nH]1 ZINC000159777745 197363627 /nfs/dbraw/zinc/36/36/27/197363627.db2.gz WOSAGTQDLDNLAL-GFCCVEGCSA-N 0 1 323.400 3.327 50 70 DGIAMN Cc1ccc(N2CCN(Cc3cnn(C)c3C3CC3)[C@@H](C)C2)cc1 ZINC000216837640 432652961 /nfs/dbraw/zinc/65/29/61/432652961.db2.gz HEJUDSUJGZCESL-INIZCTEOSA-N 0 1 324.472 3.317 50 70 DGIAMN Cc1ccc2nc([C@@H]3CCCN3C(=O)C(=O)c3ccco3)[nH]c2c1 ZINC000217914854 432656617 /nfs/dbraw/zinc/65/66/17/432656617.db2.gz ZPOHTGPSFBKJDG-AWEZNQCLSA-N 0 1 323.352 3.011 50 70 DGIAMN O=C(c1[nH]nc2ccccc21)N1CCCC[C@H]1c1cccnc1 ZINC000218114355 432659140 /nfs/dbraw/zinc/65/91/40/432659140.db2.gz KOFGMORMALFIOS-INIZCTEOSA-N 0 1 306.369 3.325 50 70 biogenic DGIAMN CCc1nc(CNC(C)(c2ccccc2)c2ccccc2)n[nH]1 ZINC000160413921 432719375 /nfs/dbraw/zinc/71/93/75/432719375.db2.gz KMNQVMIBKXDDDT-UHFFFAOYSA-N 0 1 306.413 3.420 50 70 DGIAMN CSCc1ccc(C(=O)NCc2n[nH]c3c2CCCCC3)o1 ZINC000218495908 432657937 /nfs/dbraw/zinc/65/79/37/432657937.db2.gz AONUGEMRTZPADE-UHFFFAOYSA-N 0 1 319.430 3.065 50 70 DGIAMN CC(C)Cc1cc(C(=O)N2CCCC[C@H]2c2cccnc2)n[nH]1 ZINC000217992448 432659049 /nfs/dbraw/zinc/65/90/49/432659049.db2.gz KOJAUTCPHMWLIF-KRWDZBQOSA-N 0 1 312.417 3.371 50 70 biogenic DGIAMN CC[C@H](O)c1cc2n(n1)CCC[N@@H+](Cc1cccc3cc[nH]c31)C2 ZINC000218487358 432658314 /nfs/dbraw/zinc/65/83/14/432658314.db2.gz QZYNWHPRMASHMG-SFHVURJKSA-N 0 1 324.428 3.214 50 70 DGIAMN CC[C@H](O)c1cc2n(n1)CCCN(Cc1cccc3cc[nH]c31)C2 ZINC000218487358 432658317 /nfs/dbraw/zinc/65/83/17/432658317.db2.gz QZYNWHPRMASHMG-SFHVURJKSA-N 0 1 324.428 3.214 50 70 DGIAMN CC(C)=CCC/C(C)=C/CN1CCCn2nc(CO)cc2C1 ZINC000217214510 432654606 /nfs/dbraw/zinc/65/46/06/432654606.db2.gz WGMZSDCFQPGOKL-LZYBPNLTSA-N 0 1 303.450 3.274 50 70 DGIAMN CCN(CC)Cc1cc(C(=O)NCc2csc(C)n2)c(C)o1 ZINC000217685199 432657404 /nfs/dbraw/zinc/65/74/04/432657404.db2.gz QRFXBKMNXBKGPV-UHFFFAOYSA-N 0 1 321.446 3.125 50 70 DGIAMN CCCn1ncc(CN2CC[N@@H+](C)[C@@H](c3ccccc3)C2)c1C ZINC000217778900 432656824 /nfs/dbraw/zinc/65/68/24/432656824.db2.gz YYQDHTROMMWNRA-LJQANCHMSA-N 0 1 312.461 3.090 50 70 DGIAMN CCCn1ncc(CN2CCN(C)[C@@H](c3ccccc3)C2)c1C ZINC000217778900 432656835 /nfs/dbraw/zinc/65/68/35/432656835.db2.gz YYQDHTROMMWNRA-LJQANCHMSA-N 0 1 312.461 3.090 50 70 DGIAMN CC(C)c1ncc(CN2CCN(C)[C@@H](c3ccccc3)C2)cn1 ZINC000217936045 432656003 /nfs/dbraw/zinc/65/60/03/432656003.db2.gz QHDFVAWMUOBWHH-GOSISDBHSA-N 0 1 310.445 3.089 50 70 DGIAMN CC(C)c1nc(NC(=O)CCCc2c[nH]c3ccccc23)n[nH]1 ZINC000218411540 432658902 /nfs/dbraw/zinc/65/89/02/432658902.db2.gz JVBXPXJOJSGCMR-UHFFFAOYSA-N 0 1 311.389 3.371 50 70 DGIAMN CC(C)c1n[nH]c(NC(=O)CCCc2c[nH]c3ccccc23)n1 ZINC000218411540 432658906 /nfs/dbraw/zinc/65/89/06/432658906.db2.gz JVBXPXJOJSGCMR-UHFFFAOYSA-N 0 1 311.389 3.371 50 70 DGIAMN Cc1nc([C@@H]2CCCN2C(=O)c2cc3ccccc3s2)n[nH]1 ZINC000217375245 432654107 /nfs/dbraw/zinc/65/41/07/432654107.db2.gz GECPFCDTSSDJCQ-LBPRGKRZSA-N 0 1 312.398 3.305 50 70 DGIAMN Cc1ccc2nc([C@H](NC(=O)Cc3ccccn3)C(C)C)[nH]c2c1 ZINC000217071086 432655193 /nfs/dbraw/zinc/65/51/93/432655193.db2.gz QFZIXDZCYIFEPU-GOSISDBHSA-N 0 1 322.412 3.322 50 70 DGIAMN Cc1c(Cl)cccc1S(=O)(=O)Nc1ccn2nccc2c1 ZINC000217961723 432659200 /nfs/dbraw/zinc/65/92/00/432659200.db2.gz VJIXJLLQKJWKCD-UHFFFAOYSA-N 0 1 321.789 3.097 50 70 DGIAMN C[N@H+]1C[C@@H]2CC[C@H]1CN(C(=O)c1ccc(Cl)c(Cl)c1)C2 ZINC000218017781 432658094 /nfs/dbraw/zinc/65/80/94/432658094.db2.gz LAYUSEQQHSUPJO-JQWIXIFHSA-N 0 1 313.228 3.160 50 70 DGIAMN Cc1c2cccc(Cl)c2[nH]c1CN1C[C@H]2CC[C@@H](C1)[C@H]2O ZINC000217345690 432655362 /nfs/dbraw/zinc/65/53/62/432655362.db2.gz CPAIQSRDVKBRCU-PBKGOJFUSA-N 0 1 304.821 3.332 50 70 DGIAMN