smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc(N2CC[NH+](CCNC(=O)N3CCC(N(C)S(C)(=O)=O)CC3)CC2)cc1 ZINC000725863500 1070887014 /nfs/dbraw/zinc/88/70/14/1070887014.db2.gz BNAFMGJVALIBTB-UHFFFAOYSA-N 1 1 453.609 0.883 20 10 JCCDMO COc1ccc(N2CC[NH+](CCNC(=O)NCCC(=O)N3CCN(c4ncccn4)CC3)CC2)cc1 ZINC000726709829 1070999095 /nfs/dbraw/zinc/99/90/95/1070999095.db2.gz RRGYPWDYUJLHJD-UHFFFAOYSA-N 1 1 496.616 0.645 20 10 JCCDMO COc1ccc(N2CC[NH+](CCNC(=O)CCNS(=O)(=O)c3cn(C)c(C)n3)CC2)cc1 ZINC000726770856 1071003428 /nfs/dbraw/zinc/00/34/28/1071003428.db2.gz JVBOUNXXOLIBPW-UHFFFAOYSA-N 1 1 464.592 0.344 20 10 JCCDMO O=C(CN1CC[NH+](CCO)CC1)NCCN1C(=O)/C(=C\c2ccc3c(c2)OCO3)SC1=S ZINC000727105377 1069632690 /nfs/dbraw/zinc/63/26/90/1069632690.db2.gz YYCCGSVRQCPDES-LDADJPATSA-N 1 1 478.596 0.343 20 10 JCCDMO O=C(CN1CC[NH+](CCO)CC1)NCCN1C(=O)/C(=C/c2ccc3c(c2)OCO3)SC1=S ZINC000727105380 1069632770 /nfs/dbraw/zinc/63/27/70/1069632770.db2.gz YYCCGSVRQCPDES-PDGQHHTCSA-N 1 1 478.596 0.343 20 10 JCCDMO CNC(=O)CC[N@@H+](C)CC(=O)NCCN1C(=O)/C(=C\c2ccc3c(c2)OCO3)SC1=S ZINC000727833019 1069692063 /nfs/dbraw/zinc/69/20/63/1069692063.db2.gz IKCCFFLCCDCEBJ-MHWRWJLKSA-N 1 1 464.569 0.801 20 10 JCCDMO CNC(=O)CC[N@@H+](C)CC(=O)NCCN1C(=O)/C(=C/c2ccc3c(c2)OCO3)SC1=S ZINC000727833020 1069692213 /nfs/dbraw/zinc/69/22/13/1069692213.db2.gz IKCCFFLCCDCEBJ-YBEGLDIGSA-N 1 1 464.569 0.801 20 10 JCCDMO COc1ccc(N2CC[NH+](CCCNS(=O)(=O)c3cnc4c(c3)c(=O)[nH]c(=O)n4C)CC2)cc1 ZINC000728578601 1067853108 /nfs/dbraw/zinc/85/31/08/1067853108.db2.gz LIWUXWYEKRIYGG-UHFFFAOYSA-N 1 1 488.570 0.533 20 10 JCCDMO Cc1cc(C(=O)C[NH+]2CCC(C(=O)NCCO)CC2)c(C)n1-c1ccc(S(N)(=O)=O)cc1 ZINC000728916055 1068119499 /nfs/dbraw/zinc/11/94/99/1068119499.db2.gz QSQPZGYNOLZEQF-UHFFFAOYSA-N 1 1 462.572 0.745 20 10 JCCDMO COc1ccc(N2CC[NH+](CCNC(=O)N3CCN([C@@H](C)C(=O)NC4CC4)CC3)CC2)cc1 ZINC000728950895 1068194597 /nfs/dbraw/zinc/19/45/97/1068194597.db2.gz MVGMLLAODRSRGF-IBGZPJMESA-N 1 1 458.607 0.812 20 10 JCCDMO COc1ccc(N2CC[NH+](CCNC(=O)N3CCN([C@H](C)C(=O)NC4CC4)CC3)CC2)cc1 ZINC000728950896 1068194488 /nfs/dbraw/zinc/19/44/88/1068194488.db2.gz MVGMLLAODRSRGF-LJQANCHMSA-N 1 1 458.607 0.812 20 10 JCCDMO COc1ccc(N2CC[NH+](CCNC(=O)N3CCN(CC(=O)N4CCOCC4)CC3)CC2)cc1 ZINC000729227325 1068226505 /nfs/dbraw/zinc/22/65/05/1068226505.db2.gz BOJQBIQMTOUYHX-UHFFFAOYSA-N 1 1 474.606 0.003 20 10 JCCDMO COc1ccc(N2CC[NH+](CCNC(=O)[C@H]3CC(=O)N(CCN4CCOCC4)C3)CC2)cc1 ZINC000729347641 1068247017 /nfs/dbraw/zinc/24/70/17/1068247017.db2.gz PNPGANQWIYXDFS-FQEVSTJZSA-N 1 1 459.591 0.114 20 10 JCCDMO COc1ccc(N2CC[NH+](CCNC(=O)[C@@H]3CC(=O)N(CCN4CCOCC4)C3)CC2)cc1 ZINC000729347642 1068247069 /nfs/dbraw/zinc/24/70/69/1068247069.db2.gz PNPGANQWIYXDFS-HXUWFJFHSA-N 1 1 459.591 0.114 20 10 JCCDMO COc1ccc(N2CC[NH+](CCNC(=O)NCCS(=O)(=O)N3CCSCC3)CC2)cc1 ZINC000730580332 1069758566 /nfs/dbraw/zinc/75/85/66/1069758566.db2.gz HIUBFYVQSQFDHF-UHFFFAOYSA-N 1 1 471.649 0.495 20 10 JCCDMO COc1ccc(N2CC[NH+](CCNC(=O)NCCC(=O)N3CCN(C(C)=O)CC3)CC2)cc1 ZINC000730824754 1069780218 /nfs/dbraw/zinc/78/02/18/1069780218.db2.gz LORKWDLGCJMSMA-UHFFFAOYSA-N 1 1 460.579 0.197 20 10 JCCDMO COc1ccc(N2CC[NH+](CCNC(=O)C3=NN([C@@H]4CCS(=O)(=O)C4)C(=O)CC3)CC2)cc1 ZINC000742910345 1069869816 /nfs/dbraw/zinc/86/98/16/1069869816.db2.gz GFJIWRALAUXSKL-GOSISDBHSA-N 1 1 477.587 0.099 20 10 JCCDMO COc1ccc(N2CC[NH+](CCNC(=O)C3=NN([C@H]4CCS(=O)(=O)C4)C(=O)CC3)CC2)cc1 ZINC000742910355 1069869307 /nfs/dbraw/zinc/86/93/07/1069869307.db2.gz GFJIWRALAUXSKL-SFHVURJKSA-N 1 1 477.587 0.099 20 10 JCCDMO COc1ccc(N2CC[NH+](CCNC(=O)c3cc4c(n3C)n(C)c(=O)n(C)c4=O)CC2)cc1 ZINC000742916486 1069869153 /nfs/dbraw/zinc/86/91/53/1069869153.db2.gz JLXNEVZZLWHHFO-UHFFFAOYSA-N 1 1 454.531 0.136 20 10 JCCDMO COc1ccc(N2CC[NH+](CCNC(=O)Cc3cc(F)c(OC)c(S(N)(=O)=O)c3)CC2)cc1 ZINC000742919024 1069869200 /nfs/dbraw/zinc/86/92/00/1069869200.db2.gz ABAHGSZSJMGOAG-UHFFFAOYSA-N 1 1 480.562 0.971 20 10 JCCDMO COc1ccc(N2CC[NH+](CCNC(=O)C3CCN(c4ccc5nnnn5n4)CC3)CC2)cc1 ZINC000742919637 1069869097 /nfs/dbraw/zinc/86/90/97/1069869097.db2.gz BAZBWXFLLLPJDP-UHFFFAOYSA-N 1 1 465.562 0.683 20 10 JCCDMO COc1ccc(N2CC[NH+](CCNC(=O)c3cc(S(=O)(=O)N4CCOCC4)cn3C)CC2)cc1 ZINC000742920610 1069869363 /nfs/dbraw/zinc/86/93/63/1069869363.db2.gz LCIVRVJLEWSVPS-UHFFFAOYSA-N 1 1 491.614 0.607 20 10 JCCDMO COc1ccc(N2CC[NH+](CCNC(=O)CN3C(=O)c4ccccc4S3(=O)=O)CC2)cc1 ZINC000742920648 1069869597 /nfs/dbraw/zinc/86/95/97/1069869597.db2.gz LPMFVYIIVNBKSI-UHFFFAOYSA-N 1 1 458.540 0.778 20 10 JCCDMO COc1ccc(N2CC[NH+](CCNC(=O)Cn3c4ccc(S(N)(=O)=O)cc4oc3=O)CC2)cc1 ZINC000742921716 1069869251 /nfs/dbraw/zinc/86/92/51/1069869251.db2.gz XUWCTLUGGQWESS-UHFFFAOYSA-N 1 1 489.554 0.189 20 10 JCCDMO COc1ccc(N2CC[NH+](CCNC(=O)Cn3cc(Br)c(=O)[nH]c3=O)CC2)cc1 ZINC000742927625 1069868894 /nfs/dbraw/zinc/86/88/94/1069868894.db2.gz WEQWHRIIHMEODA-UHFFFAOYSA-N 1 1 466.336 0.658 20 10 JCCDMO COc1ccc(N2CC[NH+](CCNC(=O)N3CCC[C@H](CNS(C)(=O)=O)C3)CC2)cc1 ZINC000742939125 1069869779 /nfs/dbraw/zinc/86/97/79/1069869779.db2.gz ADNZXGZGZOBWJQ-GOSISDBHSA-N 1 1 453.609 0.788 20 10 JCCDMO COc1ccc(N2CC[NH+](CCNC(=O)N3CCC[C@@H](CNS(C)(=O)=O)C3)CC2)cc1 ZINC000742939126 1069869497 /nfs/dbraw/zinc/86/94/97/1069869497.db2.gz ADNZXGZGZOBWJQ-SFHVURJKSA-N 1 1 453.609 0.788 20 10 JCCDMO COc1ccc(N2CC[NH+](CCNC(=O)NCCCn3nc4n(c3=O)CCCC4)CC2)cc1 ZINC000742939448 1069869445 /nfs/dbraw/zinc/86/94/45/1069869445.db2.gz FSWRYLDZUIKZHS-UHFFFAOYSA-N 1 1 457.579 0.901 20 10 JCCDMO COc1ccc(N2CC[NH+](CCNC(=O)N3CCN(c4ccc(C(N)=O)cn4)CC3)CC2)cc1 ZINC000742939557 1069869549 /nfs/dbraw/zinc/86/95/49/1069869549.db2.gz IIPMDYIRBYOIBN-UHFFFAOYSA-N 1 1 467.574 0.843 20 10 JCCDMO CCS(=O)(=O)NC1CCN(C(=O)NCC[NH+]2CCN(c3ccc(OC)cc3)CC2)CC1 ZINC000742939991 1069869735 /nfs/dbraw/zinc/86/97/35/1069869735.db2.gz OIAOYFXTCJUWMU-UHFFFAOYSA-N 1 1 453.609 0.931 20 10 JCCDMO COc1ccc(N2CC[NH+](CCNC(=O)N3CCN(C(=O)C(=O)N4CCCC4)CC3)CC2)cc1 ZINC000742940613 1069869702 /nfs/dbraw/zinc/86/97/02/1069869702.db2.gz VXEXPPVJIKCHAF-UHFFFAOYSA-N 1 1 472.590 0.293 20 10 JCCDMO COc1ccc(N2CC[NH+](CCNC(=O)N3CCN(C(=O)C(=O)NC(C)C)CC3)CC2)cc1 ZINC000742940828 1069869648 /nfs/dbraw/zinc/86/96/48/1069869648.db2.gz ZEIHPBIDPOJDSI-UHFFFAOYSA-N 1 1 460.579 0.196 20 10 JCCDMO CCN(CC)S(=O)(=O)N1CCN(C(=O)NCC[NH+]2CCN(c3ccc(OC)cc3)CC2)CC1 ZINC000742947434 1069870143 /nfs/dbraw/zinc/87/01/43/1069870143.db2.gz FLTOOBDBWSXLPL-UHFFFAOYSA-N 1 1 482.651 0.731 20 10 JCCDMO COc1ccc(N2CC[NH+](CCNC(=O)Nc3cnc4c(c3)c(=O)n(C)c(=O)n4C)CC2)cc1 ZINC000743294524 1069874608 /nfs/dbraw/zinc/87/46/08/1069874608.db2.gz MWALXBGLBVNYAG-UHFFFAOYSA-N 1 1 467.530 0.585 20 10 JCCDMO COc1ccc(N2CC[NH+](CCNC(=O)N3CCN(C(=O)CN4CCOCC4)CC3)CC2)cc1 ZINC000743357676 1069874552 /nfs/dbraw/zinc/87/45/52/1069874552.db2.gz BBBXBHZAVAHBFM-UHFFFAOYSA-N 1 1 474.606 0.003 20 10 JCCDMO COc1ccc(N2CC[NH+](CCNC(=O)N3CCN(CC(=O)N4CCCC4)CC3)CC2)cc1 ZINC000743363176 1069875291 /nfs/dbraw/zinc/87/52/91/1069875291.db2.gz MXOFKTFFNBLEQR-UHFFFAOYSA-N 1 1 458.607 0.767 20 10 JCCDMO COc1ccc(N2CC[NH+](CCNC(=O)NCc3ccc(C(=O)N4CCNC(=O)C4)cc3)CC2)cc1 ZINC000743363280 1069875022 /nfs/dbraw/zinc/87/50/22/1069875022.db2.gz QKWYOYAHXFIQHH-UHFFFAOYSA-N 1 1 494.596 0.889 20 10 JCCDMO COc1ccc(N2CC[NH+](CCNC(=O)N3CCCC[C@H]3CNS(C)(=O)=O)CC2)cc1 ZINC000743363917 1069874825 /nfs/dbraw/zinc/87/48/25/1069874825.db2.gz XLGPWXQULRKTBL-IBGZPJMESA-N 1 1 453.609 0.931 20 10 JCCDMO COc1ccc(N2CC[NH+](CCNC(=O)N3CCCC[C@@H]3CNS(C)(=O)=O)CC2)cc1 ZINC000743363920 1069874874 /nfs/dbraw/zinc/87/48/74/1069874874.db2.gz XLGPWXQULRKTBL-LJQANCHMSA-N 1 1 453.609 0.931 20 10 JCCDMO COc1ccc(N2CC[NH+](CCNC(=O)CCc3nc4c([nH]3)n(C)c(=O)[nH]c4=O)CC2)cc1 ZINC000749172734 1070845930 /nfs/dbraw/zinc/84/59/30/1070845930.db2.gz DYTHMPFQOVXWEG-UHFFFAOYSA-N 1 1 455.519 0.242 20 10 JCCDMO O=C(C[NH+](CCO)CCO)NCCN1C(=O)/C(=C\c2ccc3c(c2)OCO3)SC1=S ZINC000754254334 1071193265 /nfs/dbraw/zinc/19/32/65/1071193265.db2.gz KSFCMKXCPTXFMN-MHWRWJLKSA-N 1 1 453.542 0.019 20 10 JCCDMO O=C(C[NH+](CCO)CCO)NCCN1C(=O)/C(=C/c2ccc3c(c2)OCO3)SC1=S ZINC000754254344 1071193066 /nfs/dbraw/zinc/19/30/66/1071193066.db2.gz KSFCMKXCPTXFMN-YBEGLDIGSA-N 1 1 453.542 0.019 20 10 JCCDMO O=C(C[N@@H+]1C[C@H](O)C[C@H]1CO)NCCN1C(=O)/C(=C\c2ccc3c(c2)OCO3)SC1=S ZINC000771834011 1070035160 /nfs/dbraw/zinc/03/51/60/1070035160.db2.gz VFXOVLUYWRWELP-BSIVJZCKSA-N 1 1 465.553 0.160 20 10 JCCDMO O=C(C[N@H+]1C[C@H](O)C[C@H]1CO)NCCN1C(=O)/C(=C\c2ccc3c(c2)OCO3)SC1=S ZINC000771834011 1070035140 /nfs/dbraw/zinc/03/51/40/1070035140.db2.gz VFXOVLUYWRWELP-BSIVJZCKSA-N 1 1 465.553 0.160 20 10 JCCDMO O=C(C[N@@H+]1C[C@H](O)C[C@H]1CO)NCCN1C(=O)/C(=C/c2ccc3c(c2)OCO3)SC1=S ZINC000771834017 1070034929 /nfs/dbraw/zinc/03/49/29/1070034929.db2.gz VFXOVLUYWRWELP-LRXXQSHTSA-N 1 1 465.553 0.160 20 10 JCCDMO O=C(C[N@H+]1C[C@H](O)C[C@H]1CO)NCCN1C(=O)/C(=C/c2ccc3c(c2)OCO3)SC1=S ZINC000771834017 1070034912 /nfs/dbraw/zinc/03/49/12/1070034912.db2.gz VFXOVLUYWRWELP-LRXXQSHTSA-N 1 1 465.553 0.160 20 10 JCCDMO COCC[NH+]1CCN(CC(=O)NCCN2C(=O)/C(=C\c3ccc4c(c3)OCO4)SC2=S)CC1 ZINC000798224288 1071224296 /nfs/dbraw/zinc/22/42/96/1071224296.db2.gz CLMHTWHUDFEDRE-CPNJWEJPSA-N 1 1 492.623 0.997 20 10 JCCDMO COCC[NH+]1CCN(CC(=O)NCCN2C(=O)/C(=C/c3ccc4c(c3)OCO4)SC2=S)CC1 ZINC000798224289 1071224742 /nfs/dbraw/zinc/22/47/42/1071224742.db2.gz CLMHTWHUDFEDRE-UYRXBGFRSA-N 1 1 492.623 0.997 20 10 JCCDMO O=C(C[N@H+]1CCNC(=O)CC1)NCCN1C(=O)/C(=C\c2ccc3c(c2)OCO3)SC1=S ZINC000811923951 1070221374 /nfs/dbraw/zinc/22/13/74/1070221374.db2.gz CUNIWKDHMPHYQT-MHWRWJLKSA-N 1 1 462.553 0.555 20 10 JCCDMO O=C(C[N@@H+]1CCNC(=O)CC1)NCCN1C(=O)/C(=C\c2ccc3c(c2)OCO3)SC1=S ZINC000811923951 1070221358 /nfs/dbraw/zinc/22/13/58/1070221358.db2.gz CUNIWKDHMPHYQT-MHWRWJLKSA-N 1 1 462.553 0.555 20 10 JCCDMO O=C(C[N@H+]1CCNC(=O)CC1)NCCN1C(=O)/C(=C/c2ccc3c(c2)OCO3)SC1=S ZINC000811923952 1070222422 /nfs/dbraw/zinc/22/24/22/1070222422.db2.gz CUNIWKDHMPHYQT-YBEGLDIGSA-N 1 1 462.553 0.555 20 10 JCCDMO O=C(C[N@@H+]1CCNC(=O)CC1)NCCN1C(=O)/C(=C/c2ccc3c(c2)OCO3)SC1=S ZINC000811923952 1070222408 /nfs/dbraw/zinc/22/24/08/1070222408.db2.gz CUNIWKDHMPHYQT-YBEGLDIGSA-N 1 1 462.553 0.555 20 10 JCCDMO COc1ccc(N2CC[NH+](CCCNS(=O)(=O)c3ccc4[nH]c(=O)c(=O)[nH]c4c3)CC2)cc1 ZINC000818012231 1070302044 /nfs/dbraw/zinc/30/20/44/1070302044.db2.gz SNZMRUQZATUALQ-UHFFFAOYSA-N 1 1 473.555 0.716 20 10 JCCDMO COc1ccc(N2CC[NH+](CCCNS(=O)(=O)c3cccc(S(N)(=O)=O)c3)CC2)cc1 ZINC000818012621 1070301870 /nfs/dbraw/zinc/30/18/70/1070301870.db2.gz WPLCAXFTUDTYBB-UHFFFAOYSA-N 1 1 468.601 0.833 20 10 JCCDMO O=C(CN1CCC[N@@H+](CC(=O)N2CCCC2)CC1)NCc1ccc(N2CCOCC2)c(F)c1 ZINC000917049249 1068186145 /nfs/dbraw/zinc/18/61/45/1068186145.db2.gz QVLTZVQBMPYRJK-UHFFFAOYSA-N 1 1 461.582 0.909 20 10 JCCDMO O=C(CN1CCC[N@H+](CC(=O)N2CCCC2)CC1)NCc1ccc(N2CCOCC2)c(F)c1 ZINC000917049249 1068186133 /nfs/dbraw/zinc/18/61/33/1068186133.db2.gz QVLTZVQBMPYRJK-UHFFFAOYSA-N 1 1 461.582 0.909 20 10 JCCDMO COC(=O)C1CCN(S(=O)(=O)NCCC[NH+]2CCN(c3ccc(OC)cc3)CC2)CC1 ZINC000919722368 1068757705 /nfs/dbraw/zinc/75/77/05/1068757705.db2.gz HZZGPAPEXLTPGA-UHFFFAOYSA-N 1 1 454.593 0.927 20 10 JCCDMO CNC(=O)C[NH+]1CCC(NC(=O)NCc2ccc(N3CCN(c4ncccn4)CC3)c(F)c2)CC1 ZINC000919782254 1068768983 /nfs/dbraw/zinc/76/89/83/1068768983.db2.gz GJXFCEJAKPPFRF-UHFFFAOYSA-N 1 1 484.580 0.952 20 10 JCCDMO C[NH+]1CCN(C(=O)CCNC(=O)NCc2ccc(N3CCN(c4ncccn4)CC3)c(F)c2)CC1 ZINC000919783207 1068768686 /nfs/dbraw/zinc/76/86/86/1068768686.db2.gz GXNXDDDEUCDSMA-UHFFFAOYSA-N 1 1 484.580 0.906 20 10 JCCDMO CCOC(=O)N1CCN(S(=O)(=O)NCCC[NH+]2CCN(c3ccc(OC)cc3)CC2)CC1 ZINC000919939845 1068800308 /nfs/dbraw/zinc/80/03/08/1068800308.db2.gz HTCFQHIVFNUKBA-UHFFFAOYSA-N 1 1 469.608 0.816 20 10 JCCDMO C[C@@H]1CN(c2ccc(CNC(=O)C[NH+]3CCC(C(=O)NCCO)CC3)cc2F)C[C@H](C)O1 ZINC000920208214 1068836832 /nfs/dbraw/zinc/83/68/32/1068836832.db2.gz CPJJRIDBALVJSG-CALCHBBNSA-N 1 1 450.555 0.876 20 10 JCCDMO C[C@@H]1CN(c2ccc(CNC(=O)C[NH+]3CCC(C(=O)NCCO)CC3)cc2F)C[C@@H](C)O1 ZINC000920208216 1068836740 /nfs/dbraw/zinc/83/67/40/1068836740.db2.gz CPJJRIDBALVJSG-IAGOWNOFSA-N 1 1 450.555 0.876 20 10 JCCDMO C[C@H]1CN(c2ccc(CNC(=O)C[NH+]3CCC(C(=O)NCCO)CC3)cc2F)C[C@H](C)O1 ZINC000920208218 1068836497 /nfs/dbraw/zinc/83/64/97/1068836497.db2.gz CPJJRIDBALVJSG-IRXDYDNUSA-N 1 1 450.555 0.876 20 10 JCCDMO COc1ccc(N2CC[NH+](CCNC(=O)[C@H]3OCC(=O)N(C)[C@@H]3c3cccnc3)CC2)cc1 ZINC001136453915 1070340187 /nfs/dbraw/zinc/34/01/87/1070340187.db2.gz BPLSNSDSYRNIJT-PKTZIBPZSA-N 1 1 453.543 0.927 20 10 JCCDMO O=C([C@H]1CCS(=O)(=O)[C@@H]2C[N@@H+](Cc3ccc(N4CCOCC4)cc3)C[C@@H]21)N1CCOCC1 ZINC001138495434 1071308427 /nfs/dbraw/zinc/30/84/27/1071308427.db2.gz CGHBJQDUHBOXAK-BHDDXSALSA-N 1 1 463.600 0.617 20 10 JCCDMO 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