smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1cc(N2CCC3(C[C@H]([N@H+](C)Cc4ccccc4)CO3)CC2)nc2ccc([N+](=O)[O-])cc12 ZINC001164842681 720675290 /nfs/dbraw/zinc/67/52/90/720675290.db2.gz TUFVWMXNWHSDMW-QFIPXVFZSA-N 1 0 446.551 4.711 20 5 IJBDRO CC[NH+](CC)C1CCN(C(F)(F)c2cc(-c3ccccc3[N+](=O)[O-])nnc2Cl)CC1 ZINC001165054398 722007688 /nfs/dbraw/zinc/00/76/88/722007688.db2.gz LQYGCICCRAMCON-UHFFFAOYSA-N 1 0 439.894 4.561 20 5 IJBDRO O=[N+]([O-])c1cccc(-c2cc(C(F)(F)N3CCCCC34CC[NH2+]CC4)cnc2Cl)c1 ZINC001164419418 718912707 /nfs/dbraw/zinc/91/27/07/718912707.db2.gz AESCTGGDIYYVGC-UHFFFAOYSA-N 1 0 436.890 4.968 20 5 IJBDRO O=[N+]([O-])c1c(Cl)cc(Cl)nc1N1CCC[C@]2(CC[N@@H+]2Cc2cccc(F)c2)C1 ZINC001164995595 722198402 /nfs/dbraw/zinc/19/84/02/722198402.db2.gz VZABMJDCJMURHC-IBGZPJMESA-N 1 0 425.291 4.681 20 5 IJBDRO COC[C@H]1C[N@H+](CC2CC2)C[C@]12CCN(c1ccc3ccc4ccc(Cl)nc4c3n1)C2 ZINC001164814897 720121818 /nfs/dbraw/zinc/12/18/18/720121818.db2.gz TWZXWCGTBWRTMD-NLFFAJNJSA-N 1 0 436.987 4.621 20 5 IJBDRO Cc1cc(N2CCC[C@]3(CC[N@@H+]3Cc3cccc(F)c3)C2)nc(-c2ccc([N+](=O)[O-])cc2)n1 ZINC001164995240 722210116 /nfs/dbraw/zinc/21/01/16/722210116.db2.gz LPJHQFGFORGXID-VWLOTQADSA-N 1 0 447.514 4.744 20 5 IJBDRO CC[NH+](CC)C1CCN(C(F)(F)c2cc(-c3ccc([N+](=O)[O-])cc3)nnc2Cl)CC1 ZINC001165054648 722007621 /nfs/dbraw/zinc/00/76/21/722007621.db2.gz VPTMASQKMYWRHP-UHFFFAOYSA-N 1 0 439.894 4.561 20 5 IJBDRO C[N@H+](Cc1ccncc1)C1CC2(C1)CCN(c1nc(Cl)cc(Cl)c1[N+](=O)[O-])CC2 ZINC001164791954 721494959 /nfs/dbraw/zinc/49/49/59/721494959.db2.gz GQNUGIRFDUQHCE-UHFFFAOYSA-N 1 0 436.343 4.573 20 5 IJBDRO O=[N+]([O-])c1cnc(Cl)c(C(F)(F)N2CC(c3[nH+]cn4cc(-c5ccoc5)ccc34)C2)c1 ZINC001165015629 721767423 /nfs/dbraw/zinc/76/74/23/721767423.db2.gz SVWCKCBKKHYXGG-UHFFFAOYSA-N 1 0 445.813 4.700 20 5 IJBDRO Cc1cc(N2C[C@@H]3CCC[C@H]([N@H+](C)Cc4ccccn4)[C@@H]3C2)nc2ccc([N+](=O)[O-])cc12 ZINC001165027528 721806248 /nfs/dbraw/zinc/80/62/48/721806248.db2.gz WBQPBHDNKMQYFF-ANJVHQHFSA-N 1 0 431.540 4.583 20 5 IJBDRO O=[N+]([O-])c1ccc2nc(Cl)nc(N3CCC[C@@]4(CC[N@@H+]4Cc4cccc(F)c4)C3)c2c1 ZINC001164994641 722196854 /nfs/dbraw/zinc/19/68/54/722196854.db2.gz OQHSSDZDMVWZDU-JOCHJYFZSA-N 1 0 441.894 4.575 20 5 IJBDRO Cc1nc(C[N@@H+]2CCCC23CCN(c2cc(C)c4cc([N+](=O)[O-])ccc4n2)CC3)cs1 ZINC001164694026 719806080 /nfs/dbraw/zinc/80/60/80/719806080.db2.gz WWFVPEDRYXRFBO-UHFFFAOYSA-N 1 0 437.569 4.851 20 5 IJBDRO Cc1ccc(C[NH+]2CCC3(CCN(c4cnc5cc([N+](=O)[O-])ccc5n4)CC3)CC2)cc1 ZINC001164759600 721042442 /nfs/dbraw/zinc/04/24/42/721042442.db2.gz PMGBMPZDTNQJPD-UHFFFAOYSA-N 1 0 431.540 4.729 20 5 IJBDRO Cc1ccc(C[NH+]2CCC3(CCN(c4ncnc5cccc([N+](=O)[O-])c54)CC3)CC2)cc1 ZINC001164759187 721046868 /nfs/dbraw/zinc/04/68/68/721046868.db2.gz KAHJKDGLRUFSRQ-UHFFFAOYSA-N 1 0 431.540 4.729 20 5 IJBDRO Cc1ccc(C[N@@H+]2CCOC3(CCN(c4ccc5ccc6cccnc6c5n4)CC3)C2)cc1 ZINC001164939305 721923612 /nfs/dbraw/zinc/92/36/12/721923612.db2.gz HOEHOXQPJAOZQD-UHFFFAOYSA-N 1 0 438.575 4.963 20 5 IJBDRO Cc1ccc(C[NH+]2CCC3(CCN(c4ncnc5ccc([N+](=O)[O-])cc54)CC3)CC2)cc1 ZINC001164759982 721044019 /nfs/dbraw/zinc/04/40/19/721044019.db2.gz SJUQITJSSKHWRT-UHFFFAOYSA-N 1 0 431.540 4.729 20 5 IJBDRO Cc1cc(N2C[C@@H]3CCC[C@H]([N@H+](C)Cc4ccccn4)[C@H]3C2)nc2ccc([N+](=O)[O-])cc12 ZINC001165027534 721806033 /nfs/dbraw/zinc/80/60/33/721806033.db2.gz WBQPBHDNKMQYFF-OEOAZWSVSA-N 1 0 431.540 4.583 20 5 IJBDRO Cc1cc(N2CCC[C@@]3(CC[N@@H+]3Cc3cccc(F)c3)C2)nc(-c2ccc([N+](=O)[O-])cc2)n1 ZINC001164995233 722210213 /nfs/dbraw/zinc/21/02/13/722210213.db2.gz LPJHQFGFORGXID-RUZDIDTESA-N 1 0 447.514 4.744 20 5 IJBDRO COc1cccc(OC)c1C[NH+]1CCC(N(C)c2ccc3ccc4cccnc4c3n2)CC1 ZINC001165020506 721839661 /nfs/dbraw/zinc/83/96/61/721839661.db2.gz JXHAFIUBXVIYCH-UHFFFAOYSA-N 1 0 442.563 4.901 20 5 IJBDRO C[N@H+](Cc1ccncc1)C1CC2(C1)CCN(c1nc(Cl)c(Cl)cc1[N+](=O)[O-])CC2 ZINC001164792560 721492912 /nfs/dbraw/zinc/49/29/12/721492912.db2.gz QTJWCDCSKARUQW-UHFFFAOYSA-N 1 0 436.343 4.573 20 5 IJBDRO O=[N+]([O-])c1cc2nc(Cl)ccc2cc1N1CCC2(CC[N@H+](Cc3cccnc3)C2)CC1 ZINC001164961242 722024610 /nfs/dbraw/zinc/02/46/10/722024610.db2.gz MFHKRPJWNPZRPK-UHFFFAOYSA-N 1 0 437.931 4.684 20 5 IJBDRO COC[C@@H]1C[N@H+](CC2CC2)C[C@]12CCN(c1ccc3ccc4ccc(Cl)nc4c3n1)C2 ZINC001164814894 720122182 /nfs/dbraw/zinc/12/21/82/720122182.db2.gz TWZXWCGTBWRTMD-CPJSRVTESA-N 1 0 436.987 4.621 20 5 IJBDRO Cc1cc(N2CCC3(CC([N@H+](C)Cc4ccncc4)C3)CC2)nc2ccc([N+](=O)[O-])cc12 ZINC001164793229 721492824 /nfs/dbraw/zinc/49/28/24/721492824.db2.gz QEYFZKIFYMQHAN-UHFFFAOYSA-N 1 0 431.540 4.727 20 5 IJBDRO C[N@H+](Cc1ccncc1)C1CC2(C1)CCN(c1ccc([N+](=O)[O-])c(-c3ccccc3)n1)CC2 ZINC001164795554 721504019 /nfs/dbraw/zinc/50/40/19/721504019.db2.gz LGHAGRZUCMCVAZ-UHFFFAOYSA-N 1 0 443.551 4.933 20 5 IJBDRO COC[C@H]1C[N@H+](CC2CC2)C[C@@]12CCN(c1ccc3ccc4ccc(Cl)nc4c3n1)C2 ZINC001164814893 720122213 /nfs/dbraw/zinc/12/22/13/720122213.db2.gz TWZXWCGTBWRTMD-CJFMBICVSA-N 1 0 436.987 4.621 20 5 IJBDRO C[N@H+](Cc1ccccn1)[C@@H]1CCC[C@H]2CN(c3ccc([N+](=O)[O-])c(-c4ccccc4)n3)C[C@@H]21 ZINC001165024521 721830705 /nfs/dbraw/zinc/83/07/05/721830705.db2.gz KJQBGCNNTHXWAH-ACIOBRDBSA-N 1 0 443.551 4.789 20 5 IJBDRO CC[NH+](CC)C1CCN(c2nc(-c3ccc(C)c([N+](=O)[O-])c3)nc3sccc32)CC1 ZINC001165053776 722005602 /nfs/dbraw/zinc/00/56/02/722005602.db2.gz VFMKYASRRVHHOX-UHFFFAOYSA-N 1 0 425.558 4.886 20 5 IJBDRO Cc1nc(C[N@@H+]2CCCC23CCN(c2nc(Cl)cc(Cl)c2[N+](=O)[O-])CC3)cs1 ZINC001164692790 719808033 /nfs/dbraw/zinc/80/80/33/719808033.db2.gz MPILGHQQAHFNOB-UHFFFAOYSA-N 1 0 442.372 4.697 20 5 IJBDRO Cc1cc(N2C[C@@H]3CCC[C@@H]([N@H+](C)Cc4ccccn4)[C@@H]3C2)nc2ccc([N+](=O)[O-])cc12 ZINC001165027532 721806178 /nfs/dbraw/zinc/80/61/78/721806178.db2.gz WBQPBHDNKMQYFF-KUWBRRTOSA-N 1 0 431.540 4.583 20 5 IJBDRO FC1(F)CCN(c2ccc3ccc4cccnc4c3n2)C[C@]12CC[N@H+](Cc1ccccn1)C2 ZINC001164906234 721694341 /nfs/dbraw/zinc/69/43/41/721694341.db2.gz MLMKFHUTAAJTJA-RUZDIDTESA-N 1 0 445.517 4.916 20 5 IJBDRO O=[N+]([O-])c1c(Cl)c2ccccc2nc1N1CCC2(CC[N@H+](Cc3cccnc3)C2)CC1 ZINC001164952003 722016438 /nfs/dbraw/zinc/01/64/38/722016438.db2.gz FQUKOUSZNXAYDL-UHFFFAOYSA-N 1 0 437.931 4.684 20 5 IJBDRO O=[N+]([O-])c1cc(Cl)c(Cl)nc1N1CCC[C@]2(CC[N@@H+]2Cc2cccc(F)c2)C1 ZINC001164994265 722196318 /nfs/dbraw/zinc/19/63/18/722196318.db2.gz MLXPMSFKVXHNAS-IBGZPJMESA-N 1 0 425.291 4.681 20 5 IJBDRO FC1(F)CCN(c2ccc3ccc4cccnc4c3n2)C[C@@]12CC[N@H+](Cc1ccccn1)C2 ZINC001164906235 721693879 /nfs/dbraw/zinc/69/38/79/721693879.db2.gz MLMKFHUTAAJTJA-VWLOTQADSA-N 1 0 445.517 4.916 20 5 IJBDRO O=[N+]([O-])c1cccc(-c2cc(C(F)(F)N3CC4(C3)CC[N@H+](CC3CC3)C4)cnc2Cl)c1 ZINC001164775316 721303817 /nfs/dbraw/zinc/30/38/17/721303817.db2.gz VGWZEVCCRQHSKB-UHFFFAOYSA-N 1 0 448.901 4.777 20 5 IJBDRO O=[N+]([O-])c1cccc(-c2cc(C(F)(F)N3CCC4(CCCC[NH2+]4)CC3)cnc2Cl)c1 ZINC001164387770 718803897 /nfs/dbraw/zinc/80/38/97/718803897.db2.gz PIFVDCQCBYKGBQ-UHFFFAOYSA-N 1 0 436.890 4.968 20 5 IJBDRO O=[N+]([O-])c1c(Cl)ccc2nc(N3CCC4(CC[N@H+](Cc5cccnc5)C4)CC3)ccc21 ZINC001164955844 722019008 /nfs/dbraw/zinc/01/90/08/722019008.db2.gz OWESZQYFACGCKI-UHFFFAOYSA-N 1 0 437.931 4.684 20 5 IJBDRO O=[N+]([O-])c1cc(Cl)c(Cl)nc1N1CCC[C@@]2(CC[N@@H+]2Cc2cccc(F)c2)C1 ZINC001164994270 722196076 /nfs/dbraw/zinc/19/60/76/722196076.db2.gz MLXPMSFKVXHNAS-LJQANCHMSA-N 1 0 425.291 4.681 20 5 IJBDRO C[N@H+](Cc1ccccn1)[C@@H]1CCC[C@H]2CN(c3ccc([N+](=O)[O-])c(-c4ccccc4)n3)C[C@H]21 ZINC001165024528 721830640 /nfs/dbraw/zinc/83/06/40/721830640.db2.gz KJQBGCNNTHXWAH-MDNUFGMLSA-N 1 0 443.551 4.789 20 5 IJBDRO O=[N+]([O-])c1ccc(N2CCC3(CC[N@H+](Cc4cccnc4)C3)CC2)nc1-c1ccccc1 ZINC001164957306 722024680 /nfs/dbraw/zinc/02/46/80/722024680.db2.gz AVZVZJPRCRJAPI-UHFFFAOYSA-N 1 0 429.524 4.544 20 5 IJBDRO O=[N+]([O-])c1cc2c(Cl)ncnc2c(N2CCC[C@@]3(CC[N@@H+]3Cc3cccc(F)c3)C2)c1 ZINC001164994293 722213388 /nfs/dbraw/zinc/21/33/88/722213388.db2.gz AGBAEFIQRZZXNX-JOCHJYFZSA-N 1 0 441.894 4.575 20 5 IJBDRO Cc1ccc(C[NH+]2CCC3(CCN(c4nc(Cl)nc(C)c4[N+](=O)[O-])CC3)CC2)cc1 ZINC001164763810 721042013 /nfs/dbraw/zinc/04/20/13/721042013.db2.gz LJGRBXRSUCYMQR-UHFFFAOYSA-N 1 0 429.952 4.538 20 5 IJBDRO Cc1ccc(C[NH+]2CCC3(CCN(c4nc(C)nc(Cl)c4[N+](=O)[O-])CC3)CC2)cc1 ZINC001164759586 721042788 /nfs/dbraw/zinc/04/27/88/721042788.db2.gz OXMAVTQRPXFFCO-UHFFFAOYSA-N 1 0 429.952 4.538 20 5 IJBDRO O=[N+]([O-])c1cc(C(F)(F)N2CC(c3[nH+]cn4cc(-c5ccoc5)ccc34)C2)cnc1Cl ZINC001165016536 721766878 /nfs/dbraw/zinc/76/68/78/721766878.db2.gz XJCNZGFTAIGBSR-UHFFFAOYSA-N 1 0 445.813 4.700 20 5 IJBDRO Cc1ccc(C[NH+]2CCC3(CCN(c4cnc5ccc([N+](=O)[O-])cc5n4)CC3)CC2)cc1 ZINC001164766103 721042705 /nfs/dbraw/zinc/04/27/05/721042705.db2.gz QUEPAVAAJSMUHF-UHFFFAOYSA-N 1 0 431.540 4.729 20 5 IJBDRO O=[N+]([O-])c1ccccc1OCc1cc2ccccc2nc1N1CC2(C1)CC[N@H+](CC1CC1)C2 ZINC001164775452 721303373 /nfs/dbraw/zinc/30/33/73/721303373.db2.gz XDSHMINHPDTCGD-UHFFFAOYSA-N 1 0 444.535 4.644 20 5 IJBDRO C[N@H+](Cc1ccccn1)[C@@H]1CCC[C@@H]2CN(c3ccc([N+](=O)[O-])c(-c4ccccc4)n3)C[C@@H]21 ZINC001165024524 721830493 /nfs/dbraw/zinc/83/04/93/721830493.db2.gz KJQBGCNNTHXWAH-AKIFATBCSA-N 1 0 443.551 4.789 20 5 IJBDRO Cc1nc(C[N@@H+]2CCCC23CCN(c2nc(Cl)c(Cl)cc2[N+](=O)[O-])CC3)cs1 ZINC001164692581 719806563 /nfs/dbraw/zinc/80/65/63/719806563.db2.gz JWQFESDARMDWBL-UHFFFAOYSA-N 1 0 442.372 4.697 20 5 IJBDRO COC[C@@H]1C[N@H+](CC2CC2)C[C@@]12CCN(c1ccc3ccc4ccc(Cl)nc4c3n1)C2 ZINC001164814895 720121683 /nfs/dbraw/zinc/12/16/83/720121683.db2.gz TWZXWCGTBWRTMD-NBGIEHNGSA-N 1 0 436.987 4.621 20 5 IJBDRO O=[N+]([O-])c1ccc(C(F)(F)N2CC(c3[nH+]cn4cc(-c5ccoc5)ccc34)C2)nc1Cl ZINC001165015423 721766519 /nfs/dbraw/zinc/76/65/19/721766519.db2.gz QEDULAYMMDVDRZ-UHFFFAOYSA-N 1 0 445.813 4.700 20 5 IJBDRO Cc1cc(N2CCC3(C[C@@H]([N@H+](C)Cc4ccccc4)CO3)CC2)nc2ccc([N+](=O)[O-])cc12 ZINC001164842678 720675062 /nfs/dbraw/zinc/67/50/62/720675062.db2.gz TUFVWMXNWHSDMW-JOCHJYFZSA-N 1 0 446.551 4.711 20 5 IJBDRO Cc1cc(N2C[C@@H]3CCC[C@@H]([N@H+](C)Cc4ccccn4)[C@H]3C2)nc2ccc([N+](=O)[O-])cc12 ZINC001165027530 721806144 /nfs/dbraw/zinc/80/61/44/721806144.db2.gz WBQPBHDNKMQYFF-JKFKMHIGSA-N 1 0 431.540 4.583 20 5 IJBDRO CC[NH+](CC)C1CCN(C(F)(F)c2cc(-c3cccc([N+](=O)[O-])c3)nnc2Cl)CC1 ZINC001165054593 722007665 /nfs/dbraw/zinc/00/76/65/722007665.db2.gz SPLLLTWBGOCXAS-UHFFFAOYSA-N 1 0 439.894 4.561 20 5 IJBDRO Cc1ccc(C[NH+]2CCC3(CCN(c4ncnc5cc([N+](=O)[O-])ccc54)CC3)CC2)cc1 ZINC001164759208 721043937 /nfs/dbraw/zinc/04/39/37/721043937.db2.gz LHCFUNAKRBUFRX-UHFFFAOYSA-N 1 0 431.540 4.729 20 5 IJBDRO O=[N+]([O-])c1ccc2nc(Cl)cc(N3CCC4(CC[N@H+](Cc5cccnc5)C4)CC3)c2c1 ZINC001164955412 722022150 /nfs/dbraw/zinc/02/21/50/722022150.db2.gz FPXNEESZFOHDFL-UHFFFAOYSA-N 1 0 437.931 4.684 20 5 IJBDRO O=[N+]([O-])c1ccc(N2CCC3(CC[N@H+](Cc4cccnc4)C3)CC2)nc1-c1ccc(F)cc1 ZINC001164958819 722024669 /nfs/dbraw/zinc/02/46/69/722024669.db2.gz GDBHKSZOLVRUNJ-UHFFFAOYSA-N 1 0 447.514 4.683 20 5 IJBDRO O=[N+]([O-])c1c(Cl)cc(Cl)nc1N1CCC[C@@]2(CC[N@@H+]2Cc2cccc(F)c2)C1 ZINC001164995599 722198158 /nfs/dbraw/zinc/19/81/58/722198158.db2.gz VZABMJDCJMURHC-LJQANCHMSA-N 1 0 425.291 4.681 20 5 IJBDRO O=[N+]([O-])c1cc2c(Cl)ncnc2c(N2CCC[C@]3(CC[N@@H+]3Cc3cccc(F)c3)C2)c1 ZINC001164994296 722213759 /nfs/dbraw/zinc/21/37/59/722213759.db2.gz AGBAEFIQRZZXNX-QFIPXVFZSA-N 1 0 441.894 4.575 20 5 IJBDRO C[N@H+](Cc1ccccn1)[C@@H]1CCC[C@@H]2CN(c3ccc([N+](=O)[O-])c(-c4ccccc4)n3)C[C@H]21 ZINC001165024531 721830613 /nfs/dbraw/zinc/83/06/13/721830613.db2.gz KJQBGCNNTHXWAH-YMPZKCBVSA-N 1 0 443.551 4.789 20 5 IJBDRO O=[N+]([O-])c1ccc2nc(Cl)nc(N3CCC[C@]4(CC[N@@H+]4Cc4cccc(F)c4)C3)c2c1 ZINC001164994645 722196846 /nfs/dbraw/zinc/19/68/46/722196846.db2.gz OQHSSDZDMVWZDU-QFIPXVFZSA-N 1 0 441.894 4.575 20 5 IJBDRO