smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COC(=O)[C@]1(C)C[C@H]([NH+]2CCOCC2)CCN1c1cc(C#N)c2cc([N+](=O)[O-])ccc2n1 ZINC001164708257 719877646 /nfs/dbraw/zinc/87/76/46/719877646.db2.gz ZBUJTAYWCBVOLW-VGSWGCGISA-N 1 2 439.472 2.247 20 30 IEEDLO Cc1nc(CN2CC[N@@H+](C)C3(CCN(c4ncc(Cl)nc4C#N)CC3)C2=O)cs1 ZINC001164826738 720363508 /nfs/dbraw/zinc/36/35/08/720363508.db2.gz YKBSMJIPMNIUPZ-UHFFFAOYSA-N 1 2 431.953 2.080 20 30 IEEDLO Cc1nc(CN2CC[N@H+](C)C3(CCN(c4ncc(Cl)nc4C#N)CC3)C2=O)cs1 ZINC001164826738 720363511 /nfs/dbraw/zinc/36/35/11/720363511.db2.gz YKBSMJIPMNIUPZ-UHFFFAOYSA-N 1 2 431.953 2.080 20 30 IEEDLO CSc1nc(Cl)c(C#N)c(N2CCO[C@@]3(C2)COCC[N@H+](Cc2cccnc2)C3)n1 ZINC001164912510 721767399 /nfs/dbraw/zinc/76/73/99/721767399.db2.gz YCQGOXBTJDZQIO-FQEVSTJZSA-N 1 2 446.964 2.226 20 30 IEEDLO CSc1nc(Cl)c(C#N)c(N2CCO[C@@]3(C2)COCC[N@@H+](Cc2cccnc2)C3)n1 ZINC001164912510 721767404 /nfs/dbraw/zinc/76/74/04/721767404.db2.gz YCQGOXBTJDZQIO-FQEVSTJZSA-N 1 2 446.964 2.226 20 30 IEEDLO CCOC(=O)c1cc(C)nc(N2CCC3(CC2)C(=O)NCC[N@H+]3Cc2ccccc2)c1C#N ZINC001164944993 721972063 /nfs/dbraw/zinc/97/20/63/721972063.db2.gz MDSUHTVBDAGUHB-UHFFFAOYSA-N 1 2 447.539 2.409 20 30 IEEDLO CCOC(=O)c1cc(C)nc(N2CCC3(CC2)C(=O)NCC[N@@H+]3Cc2ccccc2)c1C#N ZINC001164944993 721972066 /nfs/dbraw/zinc/97/20/66/721972066.db2.gz MDSUHTVBDAGUHB-UHFFFAOYSA-N 1 2 447.539 2.409 20 30 IEEDLO COCCN1CC[N@H+](C)C2(CCN(c3ccc([C@@H](C#N)c4ccc(C)cc4)nn3)CC2)C1=O ZINC001164633536 719268774 /nfs/dbraw/zinc/26/87/74/719268774.db2.gz GFZWPUQOZGEORG-NRFANRHFSA-N 1 2 448.571 2.200 20 30 IEEDLO COCCN1CC[N@@H+](C)C2(CCN(c3ccc([C@@H](C#N)c4ccc(C)cc4)nn3)CC2)C1=O ZINC001164633536 719268776 /nfs/dbraw/zinc/26/87/76/719268776.db2.gz GFZWPUQOZGEORG-NRFANRHFSA-N 1 2 448.571 2.200 20 30 IEEDLO COC(=O)[C@@]1(C)C[C@@H]([NH+]2CCOCC2)CCN1c1cc(C#N)c2cc([N+](=O)[O-])ccc2n1 ZINC001164708252 719877875 /nfs/dbraw/zinc/87/78/75/719877875.db2.gz ZBUJTAYWCBVOLW-HTAPYJJXSA-N 1 2 439.472 2.247 20 30 IEEDLO CCCc1cc(C#N)c(N2CCc3c(C(=O)N4CC[NH+](C)CC4)nn(C)c3C2)nc1Cl ZINC001164708914 719912611 /nfs/dbraw/zinc/91/26/11/719912611.db2.gz MZHAEEYQZBIJDY-UHFFFAOYSA-N 1 2 441.967 2.243 20 30 IEEDLO Cc1nc(CN2CC[N@@H+](C)C3(CCN(c4nc(Cl)nc(C)c4C#N)CC3)C2=O)cs1 ZINC001164819247 720371523 /nfs/dbraw/zinc/37/15/23/720371523.db2.gz APZWBPBMLAWSBD-UHFFFAOYSA-N 1 2 445.980 2.388 20 30 IEEDLO Cc1nc(CN2CC[N@H+](C)C3(CCN(c4nc(Cl)nc(C)c4C#N)CC3)C2=O)cs1 ZINC001164819247 720371529 /nfs/dbraw/zinc/37/15/29/720371529.db2.gz APZWBPBMLAWSBD-UHFFFAOYSA-N 1 2 445.980 2.388 20 30 IEEDLO Cc1cc(Cl)nc(N2Cc3ncn(C)c3[C@H](COCC[NH+]3CCOCC3)C2)c1C#N ZINC001164823581 720432169 /nfs/dbraw/zinc/43/21/69/720432169.db2.gz HLVQUNVPXCURCB-INIZCTEOSA-N 1 2 430.940 2.101 20 30 IEEDLO Cn1cnc2c1[C@@H](COCC[NH+]1CCOCC1)CN(c1ncc3c(c1C#N)CCCC3)C2 ZINC001164831874 720481935 /nfs/dbraw/zinc/48/19/35/720481935.db2.gz HRTTWZBSYZKCJW-LJQANCHMSA-N 1 2 436.560 2.018 20 30 IEEDLO Cc1nc(N2Cc3ncn(C)c3[C@H](COCC[NH+]3CCOCC3)C2)c(Cl)cc1C#N ZINC001164833471 720482391 /nfs/dbraw/zinc/48/23/91/720482391.db2.gz ORTCMZOTOCKVAW-KRWDZBQOSA-N 1 2 430.940 2.101 20 30 IEEDLO COC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CCC2(CC1)c1[nH+]cc(C)n1CCN2C ZINC001164917628 721819213 /nfs/dbraw/zinc/81/92/13/721819213.db2.gz GOQDBWAYEZNMOL-QGZVFWFLSA-N 1 2 445.527 2.356 20 30 IEEDLO COC(=O)[C@]1(C)C[C@@H]([NH+]2CCOCC2)CCN1c1nc(C#N)ccc1NC(=O)C(C)(C)C ZINC001164697866 719863147 /nfs/dbraw/zinc/86/31/47/719863147.db2.gz BLWABGAIRGCPFQ-SBUREZEXSA-N 1 2 443.548 2.171 20 30 IEEDLO COC(=O)[C@@]1(C)C[C@H]([NH+]2CCOCC2)CCN1c1cc(C#N)c2cc([N+](=O)[O-])ccc2n1 ZINC001164708256 719877829 /nfs/dbraw/zinc/87/78/29/719877829.db2.gz ZBUJTAYWCBVOLW-VGOFRKELSA-N 1 2 439.472 2.247 20 30 IEEDLO Cc1nc(CN2CC[N@@H+](C)C3(CCN(c4nnc(Cl)cc4C#N)CC3)C2=O)cs1 ZINC001164823150 720363538 /nfs/dbraw/zinc/36/35/38/720363538.db2.gz BEEQUFNTSFWKKL-UHFFFAOYSA-N 1 2 431.953 2.080 20 30 IEEDLO Cc1nc(CN2CC[N@H+](C)C3(CCN(c4nnc(Cl)cc4C#N)CC3)C2=O)cs1 ZINC001164823150 720363542 /nfs/dbraw/zinc/36/35/42/720363542.db2.gz BEEQUFNTSFWKKL-UHFFFAOYSA-N 1 2 431.953 2.080 20 30 IEEDLO Cn1cnc2c1[C@@H](COCC[NH+]1CCOCC1)CN(c1nc3c(cc1C#N)CCCC3)C2 ZINC001164832638 720470908 /nfs/dbraw/zinc/47/09/08/720470908.db2.gz UPICFSMBWQDDBY-HXUWFJFHSA-N 1 2 436.560 2.018 20 30 IEEDLO Cn1cnc2c1[C@@H](COCC[NH+]1CCOCC1)CN(c1cc(C#N)c3ccccc3n1)C2 ZINC001164833089 720471170 /nfs/dbraw/zinc/47/11/70/720471170.db2.gz YLPCVYOWYNHOLS-LJQANCHMSA-N 1 2 432.528 2.293 20 30 IEEDLO Cn1cnc2c1[C@H](COCC[NH+]1CCOCC1)CN(c1cc(C#N)c3ccccc3n1)C2 ZINC001164833087 720471394 /nfs/dbraw/zinc/47/13/94/720471394.db2.gz YLPCVYOWYNHOLS-IBGZPJMESA-N 1 2 432.528 2.293 20 30 IEEDLO CCN(CCC#N)c1nc2cc(C[NH+]3CCN(C)CC3)sc2c(N2CCOCC2)n1 ZINC001165049289 721987153 /nfs/dbraw/zinc/98/71/53/721987153.db2.gz VSHALRDFXVFOER-UHFFFAOYSA-N 1 2 429.594 2.015 20 30 IEEDLO COCCN1CC[N@H+](C)C2(CCN(c3ccc([C@H](C#N)c4ccc(C)cc4)nn3)CC2)C1=O ZINC001164633541 719268770 /nfs/dbraw/zinc/26/87/70/719268770.db2.gz GFZWPUQOZGEORG-OAQYLSRUSA-N 1 2 448.571 2.200 20 30 IEEDLO COCCN1CC[N@@H+](C)C2(CCN(c3ccc([C@H](C#N)c4ccc(C)cc4)nn3)CC2)C1=O ZINC001164633541 719268771 /nfs/dbraw/zinc/26/87/71/719268771.db2.gz GFZWPUQOZGEORG-OAQYLSRUSA-N 1 2 448.571 2.200 20 30 IEEDLO COC(=O)[C@@]1(C)C[C@@H]([NH+]2CCOCC2)CCN1c1nc(C#N)ccc1NC(=O)C(C)(C)C ZINC001164697860 719862937 /nfs/dbraw/zinc/86/29/37/719862937.db2.gz BLWABGAIRGCPFQ-GAJHUEQPSA-N 1 2 443.548 2.171 20 30 IEEDLO N#CC1(c2ccc(N3CCO[C@]4(C3)COCC[N@H+](Cc3cccnc3)C4)nc2)CCOCC1 ZINC001164914632 721792353 /nfs/dbraw/zinc/79/23/53/721792353.db2.gz FUIBBYDSKIVGES-RUZDIDTESA-N 1 2 449.555 2.156 20 30 IEEDLO N#CC1(c2ccc(N3CCO[C@]4(C3)COCC[N@@H+](Cc3cccnc3)C4)nc2)CCOCC1 ZINC001164914632 721792355 /nfs/dbraw/zinc/79/23/55/721792355.db2.gz FUIBBYDSKIVGES-RUZDIDTESA-N 1 2 449.555 2.156 20 30 IEEDLO N#Cc1ccc(C[NH+]2CCN(C(=O)[C@H]3CC(=O)N(c4ccc5c(c4)OCCO5)C3)CC2)cc1 ZINC000012688377 562982888 /nfs/dbraw/zinc/98/28/88/562982888.db2.gz KDPWISKYGBRYQR-FQEVSTJZSA-N 1 2 446.507 2.027 20 30 IEEDLO COCCN1CC[N@H+](C)C2(CCN(c3nc(-c4cccs4)ccc3C#N)CC2)C1=O ZINC001164644997 719280606 /nfs/dbraw/zinc/28/06/06/719280606.db2.gz ZWJGOWFKABQWPV-UHFFFAOYSA-N 1 2 425.558 2.441 20 30 IEEDLO COCCN1CC[N@@H+](C)C2(CCN(c3nc(-c4cccs4)ccc3C#N)CC2)C1=O ZINC001164644997 719280608 /nfs/dbraw/zinc/28/06/08/719280608.db2.gz ZWJGOWFKABQWPV-UHFFFAOYSA-N 1 2 425.558 2.441 20 30 IEEDLO COCCN1CC[N@H+](C)C2(CCN(c3nc4c(cc3C#N)CCCC4(C)C)CC2)C1=O ZINC001164644484 719284672 /nfs/dbraw/zinc/28/46/72/719284672.db2.gz LOVJJEBZOYYZJY-UHFFFAOYSA-N 1 2 425.577 2.327 20 30 IEEDLO COCCN1CC[N@@H+](C)C2(CCN(c3nc4c(cc3C#N)CCCC4(C)C)CC2)C1=O ZINC001164644484 719284676 /nfs/dbraw/zinc/28/46/76/719284676.db2.gz LOVJJEBZOYYZJY-UHFFFAOYSA-N 1 2 425.577 2.327 20 30 IEEDLO CNC(=O)C[N@@H+]1CCOC[C@]2(CCCN(c3nc(Cl)c(Cl)c(C)c3C#N)C2)C1 ZINC001164717869 720224811 /nfs/dbraw/zinc/22/48/11/720224811.db2.gz JZFXHNBGUOTKTF-LJQANCHMSA-N 1 2 426.348 2.233 20 30 IEEDLO CNC(=O)C[N@H+]1CCOC[C@]2(CCCN(c3nc(Cl)c(Cl)c(C)c3C#N)C2)C1 ZINC001164717869 720224822 /nfs/dbraw/zinc/22/48/22/720224822.db2.gz JZFXHNBGUOTKTF-LJQANCHMSA-N 1 2 426.348 2.233 20 30 IEEDLO Cc1nc(CN2CC[N@@H+](C)C3(CCN(c4ncc(C)cc4C=NO)CC3)C2=O)cs1 ZINC001164819467 720375931 /nfs/dbraw/zinc/37/59/31/720375931.db2.gz FEFABXSORQWJET-UHFFFAOYSA-N 1 2 428.562 2.276 20 30 IEEDLO Cc1nc(CN2CC[N@H+](C)C3(CCN(c4ncc(C)cc4C=NO)CC3)C2=O)cs1 ZINC001164819467 720375941 /nfs/dbraw/zinc/37/59/41/720375941.db2.gz FEFABXSORQWJET-UHFFFAOYSA-N 1 2 428.562 2.276 20 30 IEEDLO N#Cc1cc(C(F)(F)N2CCCn3c(=O)cc(Cn4cc[nH+]c4)nc3C2)cnc1Cl ZINC001164861933 720896178 /nfs/dbraw/zinc/89/61/78/720896178.db2.gz ZNIPCJWUYDOBGZ-UHFFFAOYSA-N 1 2 431.834 2.363 20 30 IEEDLO CC(C)[N@H+](C)Cc1nnc2n1CCCN(c1nccnc1[C@@H](C#N)C(=O)OC(C)(C)C)C2 ZINC001165010326 721718641 /nfs/dbraw/zinc/71/86/41/721718641.db2.gz GDYNCBAIZPYASK-MRXNPFEDSA-N 1 2 440.552 2.267 20 30 IEEDLO CC(C)[N@@H+](C)Cc1nnc2n1CCCN(c1nccnc1[C@@H](C#N)C(=O)OC(C)(C)C)C2 ZINC001165010326 721718643 /nfs/dbraw/zinc/71/86/43/721718643.db2.gz GDYNCBAIZPYASK-MRXNPFEDSA-N 1 2 440.552 2.267 20 30 IEEDLO N#Cc1cc(Cl)nc(C(F)(F)N2CCCn3c(=O)cc(Cn4cc[nH+]c4)nc3C2)c1 ZINC001164855952 720895990 /nfs/dbraw/zinc/89/59/90/720895990.db2.gz DOLNNABJFZWJDM-UHFFFAOYSA-N 1 2 431.834 2.363 20 30 IEEDLO COCCN1CC[N@H+](C)C2(CCN(c3ncc(C)cc3C#C[Si](C)(C)C)CC2)C1=O ZINC001164641216 719277985 /nfs/dbraw/zinc/27/79/85/719277985.db2.gz UPYHOPJWTSKAJL-UHFFFAOYSA-N 1 2 428.653 2.378 20 30 IEEDLO COCCN1CC[N@@H+](C)C2(CCN(c3ncc(C)cc3C#C[Si](C)(C)C)CC2)C1=O ZINC001164641216 719277986 /nfs/dbraw/zinc/27/79/86/719277986.db2.gz UPYHOPJWTSKAJL-UHFFFAOYSA-N 1 2 428.653 2.378 20 30 IEEDLO CNC(=O)C[N@@H+]1CCOC[C@]2(CCCN(c3nc(-c4cccs4)ccc3C#N)C2)C1 ZINC001164722330 720290200 /nfs/dbraw/zinc/29/02/00/720290200.db2.gz PYGXRZHEGGPQCM-JOCHJYFZSA-N 1 2 425.558 2.347 20 30 IEEDLO CNC(=O)C[N@H+]1CCOC[C@]2(CCCN(c3nc(-c4cccs4)ccc3C#N)C2)C1 ZINC001164722330 720290212 /nfs/dbraw/zinc/29/02/12/720290212.db2.gz PYGXRZHEGGPQCM-JOCHJYFZSA-N 1 2 425.558 2.347 20 30 IEEDLO Cc1nc(N2Cc3ncn(C)c3[C@@H](COCC[NH+]3CCOCC3)C2)c(Cl)cc1C#N ZINC001164833472 720482128 /nfs/dbraw/zinc/48/21/28/720482128.db2.gz ORTCMZOTOCKVAW-QGZVFWFLSA-N 1 2 430.940 2.101 20 30 IEEDLO Cn1nc(C(=O)N2CC[NH+](C)CC2)c2c1CN(c1nc3ccccc3c(Cl)c1C#N)CC2 ZINC001164709095 719921964 /nfs/dbraw/zinc/92/19/64/719921964.db2.gz XUJFXQQWUCUQBL-UHFFFAOYSA-N 1 2 449.946 2.444 20 30 IEEDLO Cn1nc(C(=O)N2CC[NH+](C)CC2)c2c1CN(c1nc(-c3cccs3)ccc1C#N)CC2 ZINC001164708026 719923981 /nfs/dbraw/zinc/92/39/81/719923981.db2.gz ALNGGWQENNWXGD-UHFFFAOYSA-N 1 2 447.568 2.366 20 30 IEEDLO Cn1nc(C(=O)N2CC[NH+](C)CC2)c2c1CN(c1cc(C#N)c3cc(Cl)ccc3n1)CC2 ZINC001164708783 719933692 /nfs/dbraw/zinc/93/36/92/719933692.db2.gz QFSYOLUVLKIMRS-UHFFFAOYSA-N 1 2 449.946 2.444 20 30 IEEDLO Cc1c(Cl)c(Cl)nc(N2CCc3c(C(=O)N4CC[NH+](C)CC4)nn(C)c3C2)c1C#N ZINC001164704845 719939247 /nfs/dbraw/zinc/93/92/47/719939247.db2.gz UNWYNEUXPCSVSR-UHFFFAOYSA-N 1 2 448.358 2.252 20 30 IEEDLO CNC(=O)C[N@@H+]1CCOC[C@@]2(CCCN(c3nc(-c4cccs4)ccc3C#N)C2)C1 ZINC001164722333 720290645 /nfs/dbraw/zinc/29/06/45/720290645.db2.gz PYGXRZHEGGPQCM-QFIPXVFZSA-N 1 2 425.558 2.347 20 30 IEEDLO CNC(=O)C[N@H+]1CCOC[C@@]2(CCCN(c3nc(-c4cccs4)ccc3C#N)C2)C1 ZINC001164722333 720290651 /nfs/dbraw/zinc/29/06/51/720290651.db2.gz PYGXRZHEGGPQCM-QFIPXVFZSA-N 1 2 425.558 2.347 20 30 IEEDLO Cc1nc(CN2CC[N@@H+](C)C3(CCN(c4nc(Cl)cnc4C#N)CC3)C2=O)cs1 ZINC001164824840 720363390 /nfs/dbraw/zinc/36/33/90/720363390.db2.gz OCUCQMUVVDGWJU-UHFFFAOYSA-N 1 2 431.953 2.080 20 30 IEEDLO Cc1nc(CN2CC[N@H+](C)C3(CCN(c4nc(Cl)cnc4C#N)CC3)C2=O)cs1 ZINC001164824840 720363397 /nfs/dbraw/zinc/36/33/97/720363397.db2.gz OCUCQMUVVDGWJU-UHFFFAOYSA-N 1 2 431.953 2.080 20 30 IEEDLO COC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CCC2(CC1)c1[nH+]cc(C)n1CCN2C ZINC001164917625 721819295 /nfs/dbraw/zinc/81/92/95/721819295.db2.gz GOQDBWAYEZNMOL-KRWDZBQOSA-N 1 2 445.527 2.356 20 30 IEEDLO COC(=O)[C@]1(C)C[C@@H]([NH+]2CCOCC2)CCN1c1cc(C#N)c2cc([N+](=O)[O-])ccc2n1 ZINC001164708254 719877740 /nfs/dbraw/zinc/87/77/40/719877740.db2.gz ZBUJTAYWCBVOLW-JTSKRJEESA-N 1 2 439.472 2.247 20 30 IEEDLO N#Cc1c(Cl)nccc1C(F)(F)N1CCCn2c(=O)cc(Cn3cc[nH+]c3)nc2C1 ZINC001164858724 720895543 /nfs/dbraw/zinc/89/55/43/720895543.db2.gz NUNCPDNKBOWRMI-UHFFFAOYSA-N 1 2 431.834 2.363 20 30 IEEDLO COC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CCCn2c(C[N@H+](C)C(C)C)nnc2C1 ZINC001165009117 721713781 /nfs/dbraw/zinc/71/37/81/721713781.db2.gz POYIFOSPUIIWHK-MRXNPFEDSA-N 1 2 448.531 2.252 20 30 IEEDLO COC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CCCn2c(C[N@@H+](C)C(C)C)nnc2C1 ZINC001165009117 721713788 /nfs/dbraw/zinc/71/37/88/721713788.db2.gz POYIFOSPUIIWHK-MRXNPFEDSA-N 1 2 448.531 2.252 20 30 IEEDLO CC(C)[N@H+](C)Cc1nnc2n1CCCN(c1nccnc1[C@H](C#N)C(=O)OC(C)(C)C)C2 ZINC001165010317 721718315 /nfs/dbraw/zinc/71/83/15/721718315.db2.gz GDYNCBAIZPYASK-INIZCTEOSA-N 1 2 440.552 2.267 20 30 IEEDLO CC(C)[N@@H+](C)Cc1nnc2n1CCCN(c1nccnc1[C@H](C#N)C(=O)OC(C)(C)C)C2 ZINC001165010317 721718325 /nfs/dbraw/zinc/71/83/25/721718325.db2.gz GDYNCBAIZPYASK-INIZCTEOSA-N 1 2 440.552 2.267 20 30 IEEDLO COC(=O)[C@@]1(C)C[C@H]([NH+]2CCOCC2)CCN1c1nc(C#N)ccc1NC(=O)C(C)(C)C ZINC001164697870 719862825 /nfs/dbraw/zinc/86/28/25/719862825.db2.gz BLWABGAIRGCPFQ-UZUQRXQVSA-N 1 2 443.548 2.171 20 30 IEEDLO COc1cc(N2CCC3(CC2)C(=O)N(Cc2csc(C)n2)CC[N@H+]3C)ncc1C#N ZINC001164826601 720357708 /nfs/dbraw/zinc/35/77/08/720357708.db2.gz XKTVIKZAPRNXBN-UHFFFAOYSA-N 1 2 426.546 2.040 20 30 IEEDLO COc1cc(N2CCC3(CC2)C(=O)N(Cc2csc(C)n2)CC[N@@H+]3C)ncc1C#N ZINC001164826601 720357719 /nfs/dbraw/zinc/35/77/19/720357719.db2.gz XKTVIKZAPRNXBN-UHFFFAOYSA-N 1 2 426.546 2.040 20 30 IEEDLO Cc1nc(CN2CC[N@@H+](C)C3(CCN(c4nc(Cl)ncc4C#N)CC3)C2=O)cs1 ZINC001164825730 720363028 /nfs/dbraw/zinc/36/30/28/720363028.db2.gz 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