smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C=CCCOCCn1c(-c2ccc3c(c2)OCO3)nnc1N1CCC(C[N-]C(=O)C(F)(F)F)CC1 ZINC001301246745 1066062997 /nfs/dbraw/zinc/06/29/97/1066062997.db2.gz WLNFWKRAJOCSKF-UHFFFAOYSA-N -1 1 495.502 3.161 20 30 JGEDMM Cc1cc(C(C)(C)C)cc(S(=O)(=O)[N-]c2ccc(C(=O)N[C@H]3CCN(O)C3=O)cc2)c1C ZINC001298423539 1064245735 /nfs/dbraw/zinc/24/57/35/1064245735.db2.gz AYZIBJPNXCJSAU-IBGZPJMESA-N -1 1 459.568 3.122 20 30 JGEDMM CC[C@@H](C)c1nnc(N2CCC(C(=O)c3ccc([O-])cc3)CC2)n1CCNC(=O)C1N=CC=CC1=O ZINC001305424982 1068660768 /nfs/dbraw/zinc/66/07/68/1068660768.db2.gz GKLUXUMLZROJGC-RXYYWTOOSA-N -1 1 492.580 3.123 20 30 JGEDMM CC(C)[C@](C)(O)Cn1c(-c2ccc(C#N)cc2)nnc1N1CCC(C[N-]C(=O)C(F)(F)F)CC1 ZINC001302484830 1067084199 /nfs/dbraw/zinc/08/41/99/1067084199.db2.gz CEAYAIPBEZZRTQ-JOCHJYFZSA-N -1 1 478.519 3.119 20 30 JGEDMM C[C@H]1CCC[C@]1(O)Cn1c(-c2ccc(C#N)cc2)nnc1N1CCC(C[N-]C(=O)C(F)(F)F)CC1 ZINC001304994115 1068035699 /nfs/dbraw/zinc/03/56/99/1068035699.db2.gz BPMAVLLCCBKVCP-HJPURHCSSA-N -1 1 490.530 3.263 20 30 JGEDMM C#C[C@H]1CC[C@H](NC(=O)c2ccc(NC(=O)Cc3sc(N4CCCC4)nc3[O-])cc2)CC1 ZINC001303294532 1067819095 /nfs/dbraw/zinc/81/90/95/1067819095.db2.gz MOEHBJXYVFNUJO-NSISKUIASA-N -1 1 452.580 3.031 20 30 JGEDMM C[C@@H]1CCC[C@]1(O)Cn1c(-c2ccc(C#N)cc2)nnc1N1CCC(C[N-]C(=O)C(F)(F)F)CC1 ZINC001304994118 1068035580 /nfs/dbraw/zinc/03/55/80/1068035580.db2.gz BPMAVLLCCBKVCP-MWTRTKDXSA-N -1 1 490.530 3.263 20 30 JGEDMM N#CC1CN(C(=O)c2cc(S(=O)(=O)[N-]c3ccc(Br)cc3)ccc2Cl)C1 ZINC001298602851 1064378137 /nfs/dbraw/zinc/37/81/37/1064378137.db2.gz QYMTTZJBEMZGAQ-UHFFFAOYSA-N -1 1 454.733 3.499 20 30 JGEDMM CC[C@H](C)c1nnc(N2CCC(C(=O)c3ccc([O-])cc3)CC2)n1CCNC(=O)C1N=CC=CC1=O ZINC001305424983 1068660752 /nfs/dbraw/zinc/66/07/52/1068660752.db2.gz GKLUXUMLZROJGC-WAVOGARWSA-N -1 1 492.580 3.123 20 30 JGEDMM CC(C)[C@@](C)(O)Cn1c(-c2ccc(C#N)cc2)nnc1N1CCC(C[N-]C(=O)C(F)(F)F)CC1 ZINC001302484831 1067084348 /nfs/dbraw/zinc/08/43/48/1067084348.db2.gz CEAYAIPBEZZRTQ-QFIPXVFZSA-N -1 1 478.519 3.119 20 30 JGEDMM Cc1cc(C(C)(C)C)cc(S(=O)(=O)[N-]c2ccc(C(=O)N[C@@H]3CCN(O)C3=O)cc2)c1C ZINC001298423540 1064245629 /nfs/dbraw/zinc/24/56/29/1064245629.db2.gz AYZIBJPNXCJSAU-LJQANCHMSA-N -1 1 459.568 3.122 20 30 JGEDMM C=C(C)[C@H]1OCC[C@H]1Cn1c(-c2cccn2C)nnc1N1CCC(C[N-]C(=O)C(F)(F)F)CC1 ZINC001300879306 1065662131 /nfs/dbraw/zinc/66/21/31/1065662131.db2.gz CBLXEMPAQZJNLO-PKOBYXMFSA-N -1 1 480.535 3.160 20 30 JGEDMM C=CCS(=O)(=O)CCn1c(-c2ccc(C)o2)nnc1N1CCC(C(=O)c2ccc([O-])cc2)CC1 ZINC001301576539 1066404571 /nfs/dbraw/zinc/40/45/71/1066404571.db2.gz DFKIKUGIZZIDDJ-UHFFFAOYSA-N -1 1 484.578 3.252 20 30 JGEDMM CCOc1ccc(S(=O)(=O)[N-]c2ccc(C(=O)Nc3cnc(OC)c(C#N)c3)cc2)cc1 ZINC001303460672 1067980441 /nfs/dbraw/zinc/98/04/41/1067980441.db2.gz PNHARCONXXVYTH-UHFFFAOYSA-N -1 1 452.492 3.414 20 30 JGEDMM C#CCC1(NC(=O)c2ccc([N-]S(=O)(=O)c3ccc(C)c([N+](=O)[O-])c3)cc2)CCOCC1 ZINC001303776821 1068355135 /nfs/dbraw/zinc/35/51/35/1068355135.db2.gz JCNQMDKJWJQWLY-UHFFFAOYSA-N -1 1 457.508 3.006 20 30 JGEDMM C=C(C)[C@@H]1OCC[C@H]1Cn1c(-c2cccn2C)nnc1N1CCC(C[N-]C(=O)C(F)(F)F)CC1 ZINC001300879303 1065662059 /nfs/dbraw/zinc/66/20/59/1065662059.db2.gz CBLXEMPAQZJNLO-HKUYNNGSSA-N -1 1 480.535 3.160 20 30 JGEDMM C=C(C)[C@@H]1OCC[C@@H]1Cn1c(-c2cccn2C)nnc1N1CCC(C[N-]C(=O)C(F)(F)F)CC1 ZINC001300879305 1065662172 /nfs/dbraw/zinc/66/21/72/1065662172.db2.gz CBLXEMPAQZJNLO-MJGOQNOKSA-N -1 1 480.535 3.160 20 30 JGEDMM N#CC1(CNC(=O)c2ccc([N-]S(=O)(=O)c3ccc4c(c3)OCCO4)cc2)CCCCC1 ZINC001300937913 1065740310 /nfs/dbraw/zinc/74/03/10/1065740310.db2.gz DVCKAPDDPFVIQS-UHFFFAOYSA-N -1 1 455.536 3.462 20 30 JGEDMM C=CCC(C)(C)Cn1c(-c2cnccn2)nnc1N1CCC(C[N-]C(=O)C(F)(F)F)CC1 ZINC001301149649 1065985968 /nfs/dbraw/zinc/98/59/68/1065985968.db2.gz CTVROFVJYSRPMM-UHFFFAOYSA-N -1 1 451.497 3.232 20 30 JGEDMM C=CCCOCCn1c(-c2ccc(Cl)nc2)nnc1N1CCC(C[N-]C(=O)C(F)(F)F)CC1 ZINC001301245449 1066061453 /nfs/dbraw/zinc/06/14/53/1066061453.db2.gz HXWJBBAYBJZJSJ-UHFFFAOYSA-N -1 1 486.926 3.481 20 30 JGEDMM Cc1cccnc1Cn1c(-c2cccc(C#N)c2)nnc1N1CCC(C[N-]C(=O)C(F)(F)F)CC1 ZINC001304583474 1067652345 /nfs/dbraw/zinc/65/23/45/1067652345.db2.gz ZAFSFDCJMUNFBA-UHFFFAOYSA-N -1 1 483.498 3.463 20 30 JGEDMM CC(C)(CCC#N)CNC(=O)c1ccc(NC(=O)Cc2sc(N3CCCC3)nc2[O-])cc1 ZINC001298860696 1064663274 /nfs/dbraw/zinc/66/32/74/1064663274.db2.gz YABACHYLOHILIY-GOSISDBHSA-N -1 1 455.584 3.169 20 30 JGEDMM COc1ccc(CNC(=O)Cc2ccc([N-]S(=O)(=O)c3ccc(F)cc3)cc2)cc1C#N ZINC001303059730 1067595874 /nfs/dbraw/zinc/59/58/74/1067595874.db2.gz STMJMKWBRXDBMH-UHFFFAOYSA-N -1 1 453.495 3.366 20 30 JGEDMM C=CCCCn1c(CNC(=O)c2cccs2)nnc1N1CCC(C[N-]C(=O)C(F)(F)F)CC1 ZINC001301228948 1066048534 /nfs/dbraw/zinc/04/85/34/1066048534.db2.gz BBSFGDOGODWEJQ-UHFFFAOYSA-N -1 1 484.548 3.131 20 30 JGEDMM C[C@H]1CCC[C@@]1(O)Cn1c(-c2ccc(C#N)cc2)nnc1N1CCC(C[N-]C(=O)C(F)(F)F)CC1 ZINC001304994120 1068036067 /nfs/dbraw/zinc/03/60/67/1068036067.db2.gz BPMAVLLCCBKVCP-QMHKHESXSA-N -1 1 490.530 3.263 20 30 JGEDMM CC[C@H](C)c1nnc(N2CCC(C(=O)c3ccc([O-])cc3)CC2)n1CCNC(=O)C1N=CC=CC1=O ZINC001305424981 1068660729 /nfs/dbraw/zinc/66/07/29/1068660729.db2.gz GKLUXUMLZROJGC-QEQSUZCXSA-N -1 1 492.580 3.123 20 30 JGEDMM CC(C)(CCC#N)CNC(=O)c1ccc(NC(=O)Cc2sc(N3CCCC3)nc2[O-])cc1 ZINC001298860697 1064663128 /nfs/dbraw/zinc/66/31/28/1064663128.db2.gz YABACHYLOHILIY-SFHVURJKSA-N -1 1 455.584 3.169 20 30 JGEDMM Cc1nccnc1CCn1c(-c2cccc(C#N)c2)nnc1N1CCC(C[N-]C(=O)C(F)(F)F)CC1 ZINC001304713065 1067784367 /nfs/dbraw/zinc/78/43/67/1067784367.db2.gz MBWRJECGAXBYTE-UHFFFAOYSA-N -1 1 498.513 3.053 20 30 JGEDMM C#C[C@H]1CC[C@H](NC(=O)c2ccc(NC(=O)Cc3sc(N4CCCC4)nc3[O-])cc2)CC1 ZINC001303294533 1067818972 /nfs/dbraw/zinc/81/89/72/1067818972.db2.gz MOEHBJXYVFNUJO-VDGAXYAQSA-N -1 1 452.580 3.031 20 30 JGEDMM CC[C@@H](C)c1nnc(N2CCC(C(=O)c3ccc([O-])cc3)CC2)n1CCNC(=O)C1N=CC=CC1=O ZINC001305424978 1068660699 /nfs/dbraw/zinc/66/06/99/1068660699.db2.gz GKLUXUMLZROJGC-JUZPYSENSA-N -1 1 492.580 3.123 20 30 JGEDMM N#CCCN1CCN(C(=O)c2ccc(NC(=O)c3cccc(Br)c3)cc2[O-])CC1 ZINC001302596658 1067233367 /nfs/dbraw/zinc/23/33/67/1067233367.db2.gz NLSNNQBWMIUKCE-UHFFFAOYSA-N -1 1 457.328 3.078 20 30 JGEDMM C=C(Br)Cn1c(-c2cnn(C)c2)nnc1N1CCC(C(=O)c2ccc([O-])cc2)CC1 ZINC001300840113 1065577006 /nfs/dbraw/zinc/57/70/06/1065577006.db2.gz UOYFGELVYFCGDG-UHFFFAOYSA-N -1 1 471.359 3.392 20 30 JGEDMM C=C(C)[C@H]1OCC[C@@H]1Cn1c(-c2cccn2C)nnc1N1CCC(C[N-]C(=O)C(F)(F)F)CC1 ZINC001300879304 1065662194 /nfs/dbraw/zinc/66/21/94/1065662194.db2.gz CBLXEMPAQZJNLO-IEBWSBKVSA-N -1 1 480.535 3.160 20 30 JGEDMM N#Cc1cccc(-c2nnc(N3CCC(C[N-]C(=O)C(F)(F)F)CC3)n2C[C@H]2CC(F)(F)CO2)c1 ZINC001302986839 1067549045 /nfs/dbraw/zinc/54/90/45/1067549045.db2.gz IHYGJRNPZNBRNY-QGZVFWFLSA-N -1 1 498.456 3.136 20 30 JGEDMM N#Cc1ccc(OCc2nnc(N3CCC(C[N-]C(=O)C(F)(F)F)CC3)n2Cc2ccco2)cc1 ZINC001302995087 1067555586 /nfs/dbraw/zinc/55/55/86/1067555586.db2.gz UVXBEYCNZIGJMO-UHFFFAOYSA-N -1 1 488.470 3.265 20 30 JGEDMM C[C@@H]1CCC[C@@]1(O)Cn1c(-c2ccc(C#N)cc2)nnc1N1CCC(C[N-]C(=O)C(F)(F)F)CC1 ZINC001304994122 1068036313 /nfs/dbraw/zinc/03/63/13/1068036313.db2.gz BPMAVLLCCBKVCP-WAIKUNEKSA-N -1 1 490.530 3.263 20 30 JGEDMM N#Cc1cccc(-c2nnc(N3CCC(C[N-]C(=O)C(F)(F)F)CC3)n2C[C@@H]2CC(F)(F)CO2)c1 ZINC001302986836 1067548833 /nfs/dbraw/zinc/54/88/33/1067548833.db2.gz IHYGJRNPZNBRNY-KRWDZBQOSA-N -1 1 498.456 3.136 20 30 JGEDMM C=C(Cl)Cn1c(Cc2csc(C)n2)nnc1N1CCC(C[N-]C(=O)C(F)(F)F)CC1 ZINC001301048315 1065895662 /nfs/dbraw/zinc/89/56/62/1065895662.db2.gz XYFLRCSTELTIOB-UHFFFAOYSA-N -1 1 462.929 3.281 20 30 JGEDMM