smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC[N@@H+]1CCN(c2nnc([C@H]3CCS(=O)(=O)C3)n2Cc2ccc(N(C)C)c(F)c2)C[C@@H]1C ZINC001502327912 1070156422 /nfs/dbraw/zinc/15/64/22/1070156422.db2.gz WJKZBVYODSEJRP-WMZOPIPTSA-N 1 2 464.611 1.964 20 10 JDCDLO CC[N@H+]1CCN(c2nnc([C@H]3CCS(=O)(=O)C3)n2Cc2ccc(N(C)C)c(F)c2)C[C@@H]1C ZINC001502327912 1070156437 /nfs/dbraw/zinc/15/64/37/1070156437.db2.gz WJKZBVYODSEJRP-WMZOPIPTSA-N 1 2 464.611 1.964 20 10 JDCDLO COc1ccc(N2CC[NH+](CCCNC(=O)N3CCCC[C@@H]3CS(C)(=O)=O)CC2)cc1 ZINC001467987523 1068131958 /nfs/dbraw/zinc/13/19/58/1068131958.db2.gz WLOJHLFYIQFNES-HXUWFJFHSA-N 1 2 452.621 1.816 20 10 JDCDLO C[C@H](C(=O)Nc1ccc2c(c1)C(=O)c1ccccc1C2=O)N1CC[NH+](CC[S@@](C)=O)CC1 ZINC001473225938 1069100258 /nfs/dbraw/zinc/10/02/58/1069100258.db2.gz GKIQCRSEOADPIB-HEJPQYQCSA-N 1 2 453.564 1.785 20 10 JDCDLO C[C@@H]1CN(c2ccc(CNC(=O)C[NH+]3CCC(O)(c4ccnn4C)CC3)cc2F)C[C@H](C)O1 ZINC001473766185 1069220806 /nfs/dbraw/zinc/22/08/06/1069220806.db2.gz FGKIOJMHKLOAPU-HDICACEKSA-N 1 2 459.566 1.773 20 10 JDCDLO C[C@@H]1CN(c2ccc(CNC(=O)C[NH+]3CCC(O)(c4ccnn4C)CC3)cc2F)C[C@@H](C)O1 ZINC001473766186 1069220951 /nfs/dbraw/zinc/22/09/51/1069220951.db2.gz FGKIOJMHKLOAPU-QZTJIDSGSA-N 1 2 459.566 1.773 20 10 JDCDLO CC[N@@H+]1CCN(c2nnc([C@@H]3CCS(=O)(=O)C3)n2Cc2ccc(N(C)C)c(F)c2)C[C@@H]1C ZINC001502327910 1070155520 /nfs/dbraw/zinc/15/55/20/1070155520.db2.gz WJKZBVYODSEJRP-FUHWJXTLSA-N 1 2 464.611 1.964 20 10 JDCDLO CC[N@H+]1CCN(c2nnc([C@@H]3CCS(=O)(=O)C3)n2Cc2ccc(N(C)C)c(F)c2)C[C@@H]1C ZINC001502327910 1070155531 /nfs/dbraw/zinc/15/55/31/1070155531.db2.gz WJKZBVYODSEJRP-FUHWJXTLSA-N 1 2 464.611 1.964 20 10 JDCDLO CC[N@@H+]1CCN(c2nnc([C@@H]3CCS(=O)(=O)C3)n2Cc2ccc(N(C)C)c(F)c2)C[C@H]1C ZINC001502327911 1070156017 /nfs/dbraw/zinc/15/60/17/1070156017.db2.gz WJKZBVYODSEJRP-SJLPKXTDSA-N 1 2 464.611 1.964 20 10 JDCDLO CC[N@H+]1CCN(c2nnc([C@@H]3CCS(=O)(=O)C3)n2Cc2ccc(N(C)C)c(F)c2)C[C@H]1C ZINC001502327911 1070156050 /nfs/dbraw/zinc/15/60/50/1070156050.db2.gz WJKZBVYODSEJRP-SJLPKXTDSA-N 1 2 464.611 1.964 20 10 JDCDLO CS(=O)(=O)CC[NH+]1CCC(NC(=O)NCc2ccc(N3CCC(O)CC3)c(F)c2)CC1 ZINC001468097383 1068165376 /nfs/dbraw/zinc/16/53/76/1068165376.db2.gz COJJXNCQBKBLCT-UHFFFAOYSA-N 1 2 456.584 1.095 20 10 JDCDLO COc1ccc(N2CC[NH+](CCNC(=O)c3cc(S(N)(=O)=O)ccc3Cl)CC2)cc1 ZINC001472506133 1069019685 /nfs/dbraw/zinc/01/96/85/1069019685.db2.gz MWVXOHOUXKOLJG-UHFFFAOYSA-N 1 2 452.964 1.548 20 10 JDCDLO C[C@H](C(=O)Nc1ccc2c(c1)C(=O)c1ccccc1C2=O)N1CC[NH+](CC[S@](C)=O)CC1 ZINC001473225937 1069100387 /nfs/dbraw/zinc/10/03/87/1069100387.db2.gz GKIQCRSEOADPIB-FTDQSSOUSA-N 1 2 453.564 1.785 20 10 JDCDLO CNS(=O)(=O)C1CC[NH+](CC(=O)NCc2ccc(N3C[C@@H](C)O[C@@H](C)C3)c(F)c2)CC1 ZINC001473509829 1069171655 /nfs/dbraw/zinc/17/16/55/1069171655.db2.gz QQZAWIFINOEELO-IYBDPMFKSA-N 1 2 456.584 1.069 20 10 JDCDLO C[N@@H+]1C2(CCC2)COC[C@]1(CO)CNC(=O)NCc1cc(F)c(N2CCOCC2)c(F)c1 ZINC001478785959 1070052268 /nfs/dbraw/zinc/05/22/68/1070052268.db2.gz CDWUIOSUSAMHPG-JOCHJYFZSA-N 1 2 454.518 1.216 20 10 JDCDLO C[N@H+]1C2(CCC2)COC[C@]1(CO)CNC(=O)NCc1cc(F)c(N2CCOCC2)c(F)c1 ZINC001478785959 1070052284 /nfs/dbraw/zinc/05/22/84/1070052284.db2.gz CDWUIOSUSAMHPG-JOCHJYFZSA-N 1 2 454.518 1.216 20 10 JDCDLO CC[N@@H+]1CCN(c2nnc([C@H]3CCS(=O)(=O)C3)n2Cc2ccc(N(C)C)c(F)c2)C[C@H]1C ZINC001502327909 1070155564 /nfs/dbraw/zinc/15/55/64/1070155564.db2.gz WJKZBVYODSEJRP-AEFFLSMTSA-N 1 2 464.611 1.964 20 10 JDCDLO CC[N@H+]1CCN(c2nnc([C@H]3CCS(=O)(=O)C3)n2Cc2ccc(N(C)C)c(F)c2)C[C@H]1C ZINC001502327909 1070155583 /nfs/dbraw/zinc/15/55/83/1070155583.db2.gz WJKZBVYODSEJRP-AEFFLSMTSA-N 1 2 464.611 1.964 20 10 JDCDLO CCN1CC[NH+]([C@@H]2CCN(c3nnc(C(=O)NC(C)C)n3Cc3ccc(N(C)C)c(F)c3)C2)CC1 ZINC001502332829 1070173419 /nfs/dbraw/zinc/17/34/19/1070173419.db2.gz STDVCZIIUWVOOP-HXUWFJFHSA-N 1 2 486.640 1.886 20 10 JDCDLO CNS(=O)(=O)C1CC[NH+](CC(=O)NCc2ccc(N3C[C@@H](C)O[C@H](C)C3)c(F)c2)CC1 ZINC001473509826 1069172094 /nfs/dbraw/zinc/17/20/94/1069172094.db2.gz QQZAWIFINOEELO-HZPDHXFCSA-N 1 2 456.584 1.069 20 10 JDCDLO C[C@H]1CN(c2ccc(CNC(=O)C[NH+]3CCC(O)(c4ccnn4C)CC3)cc2F)C[C@H](C)O1 ZINC001473766187 1069221226 /nfs/dbraw/zinc/22/12/26/1069221226.db2.gz FGKIOJMHKLOAPU-ROUUACIJSA-N 1 2 459.566 1.773 20 10 JDCDLO O=C1COC[C@@]2(C[NH2+]Cc3cc(Br)cc(Br)c3O)COCCN12 ZINC001474238029 1069241075 /nfs/dbraw/zinc/24/10/75/1069241075.db2.gz DHTZABTXUMMSJL-OAHLLOKOSA-N 1 2 450.127 1.635 20 10 JDCDLO COc1ccc(N(C)CCN(C)C(=O)NCCC(=O)N2CCN(c3cccc[nH+]3)CC2)cc1 ZINC001468364033 1068257255 /nfs/dbraw/zinc/25/72/55/1068257255.db2.gz WWTBWAKLNSFUQR-UHFFFAOYSA-N 1 2 454.575 1.907 20 10 JDCDLO C[C@@H](C(=O)Nc1ccc2c(c1)C(=O)c1ccccc1C2=O)N1CC[NH+](CC[S@](C)=O)CC1 ZINC001473225939 1069100432 /nfs/dbraw/zinc/10/04/32/1069100432.db2.gz GKIQCRSEOADPIB-KNTRGWTASA-N 1 2 453.564 1.785 20 10 JDCDLO COC(=O)c1c(C[N@@H+]2CCC[C@H](S(=O)(=O)N3CCOCC3)C2)c2cc(F)ccc2n1C ZINC001474436007 1069245551 /nfs/dbraw/zinc/24/55/51/1069245551.db2.gz SMZNEIWERYMZQH-INIZCTEOSA-N 1 2 453.536 1.730 20 10 JDCDLO COC(=O)c1c(C[N@H+]2CCC[C@H](S(=O)(=O)N3CCOCC3)C2)c2cc(F)ccc2n1C ZINC001474436007 1069245565 /nfs/dbraw/zinc/24/55/65/1069245565.db2.gz SMZNEIWERYMZQH-INIZCTEOSA-N 1 2 453.536 1.730 20 10 JDCDLO CCN1CC[NH+]([C@H]2CCN(c3nnc(C(=O)NC(C)C)n3Cc3ccc(N(C)C)c(F)c3)C2)CC1 ZINC001502332828 1070172580 /nfs/dbraw/zinc/17/25/80/1070172580.db2.gz STDVCZIIUWVOOP-FQEVSTJZSA-N 1 2 486.640 1.886 20 10 JDCDLO CN(C)c1ccc(Cn2c(C(=O)Nc3ccccn3)nnc2N(C)CC[NH+]2CCOCC2)cc1F ZINC001503390240 1071649752 /nfs/dbraw/zinc/64/97/52/1071649752.db2.gz DQWIMRLADKDJTB-UHFFFAOYSA-N 1 2 482.564 1.947 20 10 JDCDLO CC(=O)N1CC[NH+](CCn2c(CNC(=O)c3cccs3)nnc2N(C)Cc2ccccc2O)CC1 ZINC001508271088 1073038892 /nfs/dbraw/zinc/03/88/92/1073038892.db2.gz AEEKYDXQTRGYCY-UHFFFAOYSA-N 1 2 497.625 1.776 20 10 JDCDLO C[C@@H](C(=O)Nc1ccc2c(c1)C(=O)c1ccccc1C2=O)N1CC[NH+](CC[S@@](C)=O)CC1 ZINC001473225940 1069100377 /nfs/dbraw/zinc/10/03/77/1069100377.db2.gz GKIQCRSEOADPIB-MWOWJKGTSA-N 1 2 453.564 1.785 20 10 JDCDLO C[N@@H+]1C2(CCC2)COC[C@@]1(CO)CNC(=O)NCc1cc(F)c(N2CCOCC2)c(F)c1 ZINC001478785960 1070052152 /nfs/dbraw/zinc/05/21/52/1070052152.db2.gz CDWUIOSUSAMHPG-QFIPXVFZSA-N 1 2 454.518 1.216 20 10 JDCDLO C[N@H+]1C2(CCC2)COC[C@@]1(CO)CNC(=O)NCc1cc(F)c(N2CCOCC2)c(F)c1 ZINC001478785960 1070052171 /nfs/dbraw/zinc/05/21/71/1070052171.db2.gz CDWUIOSUSAMHPG-QFIPXVFZSA-N 1 2 454.518 1.216 20 10 JDCDLO COc1cc(N2CCN(C(=O)C[NH+]3CCN(c4ccccn4)CC3)CC2)cc(OC)c1OC ZINC001466731088 1067910106 /nfs/dbraw/zinc/91/01/06/1067910106.db2.gz FWDYWWJLGIEXIS-UHFFFAOYSA-N 1 2 455.559 1.578 20 10 JDCDLO COc1ccc(N2CC[NH+](CCCNC(=O)N3CCCC[C@H]3CS(C)(=O)=O)CC2)cc1 ZINC001467987522 1068131551 /nfs/dbraw/zinc/13/15/51/1068131551.db2.gz WLOJHLFYIQFNES-FQEVSTJZSA-N 1 2 452.621 1.816 20 10 JDCDLO COC(=O)c1c(C[N@@H+]2CCC[C@@H](S(=O)(=O)N3CCOCC3)C2)c2cc(F)ccc2n1C ZINC001474436008 1069245659 /nfs/dbraw/zinc/24/56/59/1069245659.db2.gz SMZNEIWERYMZQH-MRXNPFEDSA-N 1 2 453.536 1.730 20 10 JDCDLO COC(=O)c1c(C[N@H+]2CCC[C@@H](S(=O)(=O)N3CCOCC3)C2)c2cc(F)ccc2n1C ZINC001474436008 1069245667 /nfs/dbraw/zinc/24/56/67/1069245667.db2.gz SMZNEIWERYMZQH-MRXNPFEDSA-N 1 2 453.536 1.730 20 10 JDCDLO Cc1cc(C=O)c(C)n1-c1cc(C(=O)N[C@H]2CC(=O)N(CC[NH+]3CCOCC3)C2)ccc1C ZINC001465380139 1067791562 /nfs/dbraw/zinc/79/15/62/1067791562.db2.gz WUACKIPBTBGCSC-QFIPXVFZSA-N 1 2 452.555 1.878 20 10 JDCDLO Cc1cc(C=O)c(C)n1-c1cc(C(=O)N[C@@H]2CC(=O)N(CC[NH+]3CCOCC3)C2)ccc1C ZINC001465380138 1067791857 /nfs/dbraw/zinc/79/18/57/1067791857.db2.gz WUACKIPBTBGCSC-JOCHJYFZSA-N 1 2 452.555 1.878 20 10 JDCDLO CNS(=O)(=O)C1CC[NH+](CC(=O)NCc2ccc(N3C[C@H](C)O[C@@H](C)C3)c(F)c2)CC1 ZINC001473509813 1069172059 /nfs/dbraw/zinc/17/20/59/1069172059.db2.gz QQZAWIFINOEELO-HOTGVXAUSA-N 1 2 456.584 1.069 20 10 JDCDLO O=C1COC[C@]2(C[NH2+]Cc3cc(Br)cc(Br)c3O)COCCN12 ZINC001474238028 1069241364 /nfs/dbraw/zinc/24/13/64/1069241364.db2.gz DHTZABTXUMMSJL-HNNXBMFYSA-N 1 2 450.127 1.635 20 10 JDCDLO