smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1csc([C@H]2CCC[N@H+](Cc3cc(F)ccc3[O-])C2)n1 ZINC000180029390 337173176 /nfs/dbraw/zinc/17/31/76/337173176.db2.gz OJXLYANPJHHKOJ-LBPRGKRZSA-N 0 3 306.406 3.676 10 10 DHCEHN Cc1csc([C@H]2CCC[N@@H+](Cc3cc(F)ccc3[O-])C2)n1 ZINC000180029390 337173177 /nfs/dbraw/zinc/17/31/77/337173177.db2.gz OJXLYANPJHHKOJ-LBPRGKRZSA-N 0 3 306.406 3.676 10 10 DHCEHN [O-]c1ccccc1C[NH2+][C@H]1CCc2cc(Br)ccc21 ZINC000134230445 341210225 /nfs/dbraw/zinc/21/02/25/341210225.db2.gz FPVZOXBLBRTTEG-HNNXBMFYSA-N 0 3 318.214 3.932 10 10 DHCEHN Cc1nn(C)c(C)c1[C@H]1CCC[N@@H+]1Cc1cc(C)c(C)cc1[O-] ZINC000122759023 337023301 /nfs/dbraw/zinc/02/33/01/337023301.db2.gz JXQKZUNFOAXNAB-QGZVFWFLSA-N 0 3 313.445 3.696 10 10 DHCEHN Cc1nn(C)c(C)c1[C@H]1CCC[N@H+]1Cc1cc(C)c(C)cc1[O-] ZINC000122759023 337023302 /nfs/dbraw/zinc/02/33/02/337023302.db2.gz JXQKZUNFOAXNAB-QGZVFWFLSA-N 0 3 313.445 3.696 10 10 DHCEHN Oc1ccc2ccccc2c1CN1CCO[C@H](c2ccco2)C1 ZINC000093841335 1032559956 /nfs/dbraw/zinc/55/99/56/1032559956.db2.gz IQSIUHIPYMWDPH-IBGZPJMESA-N 0 3 309.365 3.712 10 10 DHCEHN [O-]c1ccc2ccccc2c1C[N@@H+]1CCO[C@H](c2ccco2)C1 ZINC000093841335 1032559961 /nfs/dbraw/zinc/55/99/61/1032559961.db2.gz IQSIUHIPYMWDPH-IBGZPJMESA-N 0 3 309.365 3.712 10 10 DHCEHN [O-]c1ccc2ccccc2c1C[N@H+]1CCO[C@H](c2ccco2)C1 ZINC000093841335 1032559971 /nfs/dbraw/zinc/55/99/71/1032559971.db2.gz IQSIUHIPYMWDPH-IBGZPJMESA-N 0 3 309.365 3.712 10 10 DHCEHN Cc1csc([C@H]2CCC[N@H+](Cc3cccc(C)c3[O-])C2)n1 ZINC000179962846 337172861 /nfs/dbraw/zinc/17/28/61/337172861.db2.gz QKSLFWLVAGYSSF-HNNXBMFYSA-N 0 3 302.443 3.845 10 10 DHCEHN Cc1csc([C@H]2CCC[N@@H+](Cc3cccc(C)c3[O-])C2)n1 ZINC000179962846 337172862 /nfs/dbraw/zinc/17/28/62/337172862.db2.gz QKSLFWLVAGYSSF-HNNXBMFYSA-N 0 3 302.443 3.845 10 10 DHCEHN CC1(C)C[C@@H]([NH2+]Cc2cc(F)ccc2[O-])c2ccccc2O1 ZINC000180833453 520524241 /nfs/dbraw/zinc/52/42/41/520524241.db2.gz IYBSHCNISSAFPT-OAHLLOKOSA-N 0 3 301.361 3.923 10 10 DHCEHN COc1ccc([C@H](C)[NH2+][C@@H](C)c2ccccc2[O-])cc1OC ZINC000194348428 338515737 /nfs/dbraw/zinc/51/57/37/338515737.db2.gz BTLMDZVTRXQMQW-STQMWFEESA-N 0 3 301.386 3.821 10 10 DHCEHN COc1ccc([O-])c([C@@H](C)[NH2+][C@@H](C)COCc2ccccc2)c1 ZINC000185582011 333370162 /nfs/dbraw/zinc/37/01/62/333370162.db2.gz IZOOFHCHGXOULB-LSDHHAIUSA-N 0 3 315.413 3.657 10 10 DHCEHN COc1ccc([C@@H](C)[NH2+][C@H](C)c2ccccc2[O-])cc1OC ZINC000194348470 338515799 /nfs/dbraw/zinc/51/57/99/338515799.db2.gz BTLMDZVTRXQMQW-CHWSQXEVSA-N 0 3 301.386 3.821 10 10 DHCEHN CCn1c2ccccc2nc1[C@@H](C)NCc1cccc(C)c1O ZINC000181336130 523292615 /nfs/dbraw/zinc/29/26/15/523292615.db2.gz MHBOVODASPUCJU-CQSZACIVSA-N 0 3 309.413 3.921 10 10 DHCEHN CCn1c2ccccc2nc1[C@H](C)NCc1cccc(C)c1O ZINC000181336150 523295627 /nfs/dbraw/zinc/29/56/27/523295627.db2.gz MHBOVODASPUCJU-AWEZNQCLSA-N 0 3 309.413 3.921 10 10 DHCEHN Cc1nccn1C[C@@H]1CCC[N@@H+]1Cc1cc(Cl)cc(C)c1[O-] ZINC000180615174 527442274 /nfs/dbraw/zinc/44/22/74/527442274.db2.gz IPGFLNCXVDXSME-INIZCTEOSA-N 0 3 319.836 3.524 10 10 DHCEHN Cc1nccn1C[C@@H]1CCC[N@H+]1Cc1cc(Cl)cc(C)c1[O-] ZINC000180615174 527442278 /nfs/dbraw/zinc/44/22/78/527442278.db2.gz IPGFLNCXVDXSME-INIZCTEOSA-N 0 3 319.836 3.524 10 10 DHCEHN Cc1nccn1C[C@H]1CCC[N@@H+]1Cc1cc(Cl)cc(C)c1[O-] ZINC000180615154 527450499 /nfs/dbraw/zinc/45/04/99/527450499.db2.gz IPGFLNCXVDXSME-MRXNPFEDSA-N 0 3 319.836 3.524 10 10 DHCEHN Cc1nccn1C[C@H]1CCC[N@H+]1Cc1cc(Cl)cc(C)c1[O-] ZINC000180615154 527450505 /nfs/dbraw/zinc/45/05/05/527450505.db2.gz IPGFLNCXVDXSME-MRXNPFEDSA-N 0 3 319.836 3.524 10 10 DHCEHN Oc1ccc2ccccc2c1CN1CCO[C@@H](c2ccco2)C1 ZINC000093841336 1032560651 /nfs/dbraw/zinc/56/06/51/1032560651.db2.gz IQSIUHIPYMWDPH-LJQANCHMSA-N 0 3 309.365 3.712 10 10 DHCEHN [O-]c1ccc2ccccc2c1C[N@@H+]1CCO[C@@H](c2ccco2)C1 ZINC000093841336 1032560656 /nfs/dbraw/zinc/56/06/56/1032560656.db2.gz IQSIUHIPYMWDPH-LJQANCHMSA-N 0 3 309.365 3.712 10 10 DHCEHN [O-]c1ccc2ccccc2c1C[N@H+]1CCO[C@@H](c2ccco2)C1 ZINC000093841336 1032560661 /nfs/dbraw/zinc/56/06/61/1032560661.db2.gz IQSIUHIPYMWDPH-LJQANCHMSA-N 0 3 309.365 3.712 10 10 DHCEHN CC[C@H](c1ccc(O)cc1)[C@@H](CC([O-])=C[N+]#N)c1ccc(O)cc1 ZINC000584626425 337376062 /nfs/dbraw/zinc/37/60/62/337376062.db2.gz MGDOHDZQEFYXQN-MOPGFXCFSA-N 0 3 324.380 3.635 10 10 DHCEHN [O-]c1ccc2ccccc2c1C[NH+]1CCC(c2cc[nH]n2)CC1 ZINC000092810747 1032512944 /nfs/dbraw/zinc/51/29/44/1032512944.db2.gz RUQYFPIBFLKRHF-UHFFFAOYSA-N 0 3 307.397 3.648 10 10 DHCEHN CCn1c2ccccc2nc1[C@@H](C)NCc1cc(C)ccc1O ZINC000076892270 185050549 /nfs/dbraw/zinc/05/05/49/185050549.db2.gz UZTWVADWJMFXIV-CQSZACIVSA-N 0 3 309.413 3.921 10 10 DHCEHN Cc1csc([C@@H]2CCC[N@H+](Cc3cc(F)ccc3[O-])C2)n1 ZINC000180029373 337173202 /nfs/dbraw/zinc/17/32/02/337173202.db2.gz OJXLYANPJHHKOJ-GFCCVEGCSA-N 0 3 306.406 3.676 10 10 DHCEHN Cc1csc([C@@H]2CCC[N@@H+](Cc3cc(F)ccc3[O-])C2)n1 ZINC000180029373 337173203 /nfs/dbraw/zinc/17/32/03/337173203.db2.gz OJXLYANPJHHKOJ-GFCCVEGCSA-N 0 3 306.406 3.676 10 10 DHCEHN COc1ccc([O-])c([C@H](C)[NH2+][C@@H](C)COCc2ccccc2)c1 ZINC000185581971 333370230 /nfs/dbraw/zinc/37/02/30/333370230.db2.gz IZOOFHCHGXOULB-GJZGRUSLSA-N 0 3 315.413 3.657 10 10 DHCEHN Cc1csc([C@@H]2CCC[N@H+](Cc3cccc(C)c3[O-])C2)n1 ZINC000179962862 337172887 /nfs/dbraw/zinc/17/28/87/337172887.db2.gz QKSLFWLVAGYSSF-OAHLLOKOSA-N 0 3 302.443 3.845 10 10 DHCEHN Cc1csc([C@@H]2CCC[N@@H+](Cc3cccc(C)c3[O-])C2)n1 ZINC000179962862 337172888 /nfs/dbraw/zinc/17/28/88/337172888.db2.gz QKSLFWLVAGYSSF-OAHLLOKOSA-N 0 3 302.443 3.845 10 10 DHCEHN C[C@H]([NH2+]Cc1cc2c(cc1[O-])OCO2)c1cccc(Cl)c1 ZINC000042879420 183316047 /nfs/dbraw/zinc/31/60/47/183316047.db2.gz RGXUFMZSOPGZKK-JTQLQIEISA-N 0 3 305.761 3.625 10 10 DHCEHN C[C@H](NCc1cc2c(cc1O)OCO2)c1cccc(Cl)c1 ZINC000042879420 183316050 /nfs/dbraw/zinc/31/60/50/183316050.db2.gz RGXUFMZSOPGZKK-JTQLQIEISA-N 0 3 305.761 3.625 10 10 DHCEHN COc1ccc([O-])c([C@H](C)[NH2+][C@H](C)COCc2ccccc2)c1 ZINC000185581989 333370137 /nfs/dbraw/zinc/37/01/37/333370137.db2.gz IZOOFHCHGXOULB-CABCVRRESA-N 0 3 315.413 3.657 10 10 DHCEHN Cn1cc([C@@H]2CCCN2Cc2ccc(N3CCCCC3)cc2)cn1 ZINC000131824753 527299704 /nfs/dbraw/zinc/29/97/04/527299704.db2.gz BULFFBOXVPKLLJ-FQEVSTJZSA-N 0 3 324.472 3.748 10 10 DHCEHN Cc1nn(C)c(C)c1[C@@H]1CCC[N@@H+]1Cc1cc(C)c(C)cc1[O-] ZINC000122759311 337023540 /nfs/dbraw/zinc/02/35/40/337023540.db2.gz JXQKZUNFOAXNAB-KRWDZBQOSA-N 0 3 313.445 3.696 10 10 DHCEHN Cc1nn(C)c(C)c1[C@@H]1CCC[N@H+]1Cc1cc(C)c(C)cc1[O-] ZINC000122759311 337023541 /nfs/dbraw/zinc/02/35/41/337023541.db2.gz JXQKZUNFOAXNAB-KRWDZBQOSA-N 0 3 313.445 3.696 10 10 DHCEHN CC1(C)C[C@H]([NH2+]Cc2cc(F)ccc2[O-])c2ccccc2O1 ZINC000180833435 520556509 /nfs/dbraw/zinc/55/65/09/520556509.db2.gz IYBSHCNISSAFPT-HNNXBMFYSA-N 0 3 301.361 3.923 10 10 DHCEHN Cn1cc([C@H]2CCCN2Cc2ccc(N3CCCCC3)cc2)cn1 ZINC000131824929 527317381 /nfs/dbraw/zinc/31/73/81/527317381.db2.gz BULFFBOXVPKLLJ-HXUWFJFHSA-N 0 3 324.472 3.748 10 10 DHCEHN CCn1c2ccccc2nc1[C@H](C)NCc1cc(C)ccc1O ZINC000076892273 185050451 /nfs/dbraw/zinc/05/04/51/185050451.db2.gz UZTWVADWJMFXIV-AWEZNQCLSA-N 0 3 309.413 3.921 10 10 DHCEHN COc1ccc([O-])c(C[N@@H+]2CCC[C@@H](c3nc(C)cs3)C2)c1 ZINC000179962931 337172771 /nfs/dbraw/zinc/17/27/71/337172771.db2.gz NKJYRSYCQFAVAI-CYBMUJFWSA-N 0 3 318.442 3.545 10 10 DHCEHN COc1ccc([O-])c(C[N@H+]2CCC[C@@H](c3nc(C)cs3)C2)c1 ZINC000179962931 337172772 /nfs/dbraw/zinc/17/27/72/337172772.db2.gz NKJYRSYCQFAVAI-CYBMUJFWSA-N 0 3 318.442 3.545 10 10 DHCEHN COc1cccc(CN2CC=C(c3cccs3)CC2)c1O ZINC000093533789 1032543039 /nfs/dbraw/zinc/54/30/39/1032543039.db2.gz IPWZRROGNALZQV-UHFFFAOYSA-N 0 3 301.411 3.752 10 10 DHCEHN CN(Cc1cc(Br)cs1)Cc1ccc(N)cc1 ZINC000042397932 183263437 /nfs/dbraw/zinc/26/34/37/183263437.db2.gz WZZKFQYKQRLMOF-UHFFFAOYSA-N 0 3 311.248 3.725 10 10 DHCEHN COc1ccc([O-])c(C[N@@H+]2CCC[C@H](c3nc(C)cs3)C2)c1 ZINC000179962947 337172821 /nfs/dbraw/zinc/17/28/21/337172821.db2.gz NKJYRSYCQFAVAI-ZDUSSCGKSA-N 0 3 318.442 3.545 10 10 DHCEHN COc1ccc([O-])c(C[N@H+]2CCC[C@H](c3nc(C)cs3)C2)c1 ZINC000179962947 337172822 /nfs/dbraw/zinc/17/28/22/337172822.db2.gz NKJYRSYCQFAVAI-ZDUSSCGKSA-N 0 3 318.442 3.545 10 10 DHCEHN COc1ccc([O-])c([C@@H](C)[NH2+][C@H](C)COCc2ccccc2)c1 ZINC000185582029 333370249 /nfs/dbraw/zinc/37/02/49/333370249.db2.gz IZOOFHCHGXOULB-HUUCEWRRSA-N 0 3 315.413 3.657 10 10 DHCEHN