smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1nc(N2CCCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)c(Cc2ccc(Cl)cc2)c(C)[nH+]1 ZINC000000694978 551528075 /nfs/dbraw/zinc/52/80/75/551528075.db2.gz YFCQELHJPFYSBE-UHFFFAOYSA-N 1 2 505.471 4.892 10 0 KJAELO CCc1[nH+]c(C)nc(N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)c1Cc1ccc(Cl)cc1 ZINC000000698082 551528680 /nfs/dbraw/zinc/52/86/80/551528680.db2.gz MWJZNLZVXYAYIA-UHFFFAOYSA-N 1 2 505.471 4.756 10 0 KJAELO CC[NH+](CC)c1ccc(NS(=O)(=O)c2cc(Br)cc3c2N(C(=O)C2CC2)CC3)c(C)c1 ZINC000004732310 552473418 /nfs/dbraw/zinc/47/34/18/552473418.db2.gz RDKHFMSYIAJYJK-UHFFFAOYSA-N 1 2 506.466 4.704 10 0 KJAELO COc1ccc(NC(=O)N2Cc3[nH]c[nH+]c3C[C@H]2c2nc(-c3ccc(OC(F)(F)F)cc3)no2)cc1 ZINC000015675839 553534062 /nfs/dbraw/zinc/53/40/62/553534062.db2.gz HVGDQQXOWMBZTE-IBGZPJMESA-N 1 2 500.437 4.698 10 0 biogenic KJAELO COc1ccc(NC(=O)N2Cc3[nH+]c[nH]c3C[C@H]2c2nc(-c3ccc(OC(F)(F)F)cc3)no2)cc1 ZINC000015675839 553534061 /nfs/dbraw/zinc/53/40/61/553534061.db2.gz HVGDQQXOWMBZTE-IBGZPJMESA-N 1 2 500.437 4.698 10 0 biogenic KJAELO Cc1ccc(F)cc1S(=O)(=O)N1CC[NH+](CCO[C@@H](c2ccccc2)c2ccc(F)c(F)c2)CC1 ZINC000023446697 553780638 /nfs/dbraw/zinc/78/06/38/553780638.db2.gz HSKZRQHNWDMVLB-SANMLTNESA-N 1 2 504.574 4.525 10 0 KJAELO Cc1ccc(F)cc1S(=O)(=O)N1CC[NH+](CCO[C@H](c2ccccc2)c2ccc(F)c(F)c2)CC1 ZINC000023446699 553780564 /nfs/dbraw/zinc/78/05/64/553780564.db2.gz HSKZRQHNWDMVLB-AREMUKBSSA-N 1 2 504.574 4.525 10 0 KJAELO Cn1cc(NC(=O)c2cc(NC(=O)c3ccc(/C=C/c4cnc5ccccc5c4)cc3)cn2C)cc1C(=O)NCC[NH+]1CCOCC1 ZINC000028864451 553844061 /nfs/dbraw/zinc/84/40/61/553844061.db2.gz OEKXCVYZBVOWBR-BQYQJAHWSA-N 1 2 631.737 4.649 10 0 investigational KJAELO CC[N@@H+](CCCNC(=O)CCc1nnc2n1c1ccccc1c(=O)n2CCc1ccccc1)c1cccc(C)c1 ZINC000029749210 553851290 /nfs/dbraw/zinc/85/12/90/553851290.db2.gz WIXNUDKVJPHJIJ-UHFFFAOYSA-N 1 2 536.680 4.561 10 0 KJAELO CC[N@H+](CCCNC(=O)CCc1nnc2n1c1ccccc1c(=O)n2CCc1ccccc1)c1cccc(C)c1 ZINC000029749210 553851287 /nfs/dbraw/zinc/85/12/87/553851287.db2.gz WIXNUDKVJPHJIJ-UHFFFAOYSA-N 1 2 536.680 4.561 10 0 KJAELO CCc1ccc(C(=O)N2CCN(C(=O)C[N@H+]3CCc4sccc4[C@@H]3c3cccc(F)c3)C[C@@H]2C)cc1 ZINC000034829922 554013555 /nfs/dbraw/zinc/01/35/55/554013555.db2.gz IICSMAGUXYMNIK-MMTVBGGISA-N 1 2 505.659 4.770 10 0 KJAELO CCc1ccc(C(=O)N2CCN(C(=O)C[N@@H+]3CCc4sccc4[C@@H]3c3cccc(F)c3)C[C@@H]2C)cc1 ZINC000034829922 554013551 /nfs/dbraw/zinc/01/35/51/554013551.db2.gz IICSMAGUXYMNIK-MMTVBGGISA-N 1 2 505.659 4.770 10 0 KJAELO CCc1ccc(C(=O)N2CCN(C(=O)C[N@H+]3CCc4sccc4[C@@H]3c3cccc(F)c3)C[C@H]2C)cc1 ZINC000034829923 554013643 /nfs/dbraw/zinc/01/36/43/554013643.db2.gz IICSMAGUXYMNIK-NGOKVRLYSA-N 1 2 505.659 4.770 10 0 KJAELO CCc1ccc(C(=O)N2CCN(C(=O)C[N@@H+]3CCc4sccc4[C@@H]3c3cccc(F)c3)C[C@H]2C)cc1 ZINC000034829923 554013639 /nfs/dbraw/zinc/01/36/39/554013639.db2.gz IICSMAGUXYMNIK-NGOKVRLYSA-N 1 2 505.659 4.770 10 0 KJAELO Cc1[nH+]c(-c2ccccc2)nc(N2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)c1C(C)C ZINC000035807594 554076579 /nfs/dbraw/zinc/07/65/79/554076579.db2.gz XFGNKDNQLXAMNI-UHFFFAOYSA-N 1 2 515.477 4.849 10 0 KJAELO CC[N@H+]1CCc2c(sc3nc(Cc4ccccc4)nc(N4CCN(C(=O)C5CCCCC5)CC4)c32)C1 ZINC000035868027 554085090 /nfs/dbraw/zinc/08/50/90/554085090.db2.gz MPVUWPSFMCYUDS-UHFFFAOYSA-N 1 2 503.716 4.889 10 0 KJAELO CC[N@@H+]1CCc2c(sc3nc(Cc4ccccc4)nc(N4CCN(C(=O)C5CCCCC5)CC4)c32)C1 ZINC000035868027 554085087 /nfs/dbraw/zinc/08/50/87/554085087.db2.gz MPVUWPSFMCYUDS-UHFFFAOYSA-N 1 2 503.716 4.889 10 0 KJAELO COc1cc(OC)cc(C(=O)N2CCN(c3nc(C)[nH+]c(C)c3Cc3cccc(C(F)(F)F)c3)CC2)c1 ZINC000035887729 554088719 /nfs/dbraw/zinc/08/87/19/554088719.db2.gz MDCPFTJDICSDPT-UHFFFAOYSA-N 1 2 514.548 4.683 10 0 KJAELO CCO[C@@H]1Cc2cc(C(F)(F)F)ccc2[C@H]1[N@H+]1CCN(C2(C)CCN(C(=O)c3c(C)ncnc3C)CC2)C[C@@H]1C ZINC000043171152 562646524 /nfs/dbraw/zinc/64/65/24/562646524.db2.gz ZMCJFJZOSKEMOM-DNKZPPIMSA-N 1 2 559.677 4.816 10 0 investigational KJAELO CCO[C@@H]1Cc2cc(C(F)(F)F)ccc2[C@H]1[N@@H+]1CCN(C2(C)CCN(C(=O)c3c(C)ncnc3C)CC2)C[C@@H]1C ZINC000043171152 562646523 /nfs/dbraw/zinc/64/65/23/562646523.db2.gz ZMCJFJZOSKEMOM-DNKZPPIMSA-N 1 2 559.677 4.816 10 0 investigational KJAELO COc1ccccc1OC[C@H]1SCCN1C(=O)CC(=O)N1CC[NH+](C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 ZINC000049908133 562693472 /nfs/dbraw/zinc/69/34/72/562693472.db2.gz DWNIUJLSEZPCRP-SSEXGKCCSA-N 1 2 581.685 4.578 10 0 KJAELO COc1ccccc1OC[C@@H]1SCCN1C(=O)CC(=O)N1CC[NH+](C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 ZINC000049908134 562693470 /nfs/dbraw/zinc/69/34/70/562693470.db2.gz DWNIUJLSEZPCRP-PMERELPUSA-N 1 2 581.685 4.578 10 0 KJAELO COc1ccc(S[C@@H]2C[C@@H](C(=O)NCc3cn4ccccc4n3)[N@@H+](Cc3ccc(F)cc3F)C2)cc1 ZINC000055035732 554349903 /nfs/dbraw/zinc/34/99/03/554349903.db2.gz MISRDLHMORDZKQ-NOZRDPDXSA-N 1 2 508.594 4.673 10 0 KJAELO COc1ccc(S[C@@H]2C[C@@H](C(=O)NCc3cn4ccccc4n3)[N@H+](Cc3ccc(F)cc3F)C2)cc1 ZINC000055035732 554349900 /nfs/dbraw/zinc/34/99/00/554349900.db2.gz MISRDLHMORDZKQ-NOZRDPDXSA-N 1 2 508.594 4.673 10 0 KJAELO COc1ccc(S[C@@H]2C[C@@H](C(=O)N(C)Cc3nonc3C)[N@@H+](Cc3cccc(C(F)(F)F)c3)C2)cc1 ZINC000055168756 554350218 /nfs/dbraw/zinc/35/02/18/554350218.db2.gz LGUINNMJVMNANB-GGAORHGYSA-N 1 2 520.577 4.799 10 0 KJAELO COc1ccc(S[C@@H]2C[C@@H](C(=O)N(C)Cc3nonc3C)[N@H+](Cc3cccc(C(F)(F)F)c3)C2)cc1 ZINC000055168756 554350215 /nfs/dbraw/zinc/35/02/15/554350215.db2.gz LGUINNMJVMNANB-GGAORHGYSA-N 1 2 520.577 4.799 10 0 KJAELO CN1C(=O)/C(=C/c2ccccc2F)Sc2ccc(C(=O)N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)cc21 ZINC000058583931 562700209 /nfs/dbraw/zinc/70/02/09/562700209.db2.gz XUIWXYNIJWNCBR-YUMHPJSZSA-N 1 2 531.609 4.622 10 0 KJAELO COc1ccc([C@@]2(c3cc(C(C)(C)C)ccc3OCC[NH+]3CCOCC3)c3ccccc3NC2=O)cc1 ZINC000096937478 562804237 /nfs/dbraw/zinc/80/42/37/562804237.db2.gz GBDYEVIVDCFIHW-HKBQPEDESA-N 1 2 500.639 4.990 10 0 KJAELO COc1ccc([C@]2(c3cc(C(C)(C)C)ccc3OCC[NH+]3CCOCC3)c3ccccc3NC2=O)cc1 ZINC000096937479 562804265 /nfs/dbraw/zinc/80/42/65/562804265.db2.gz GBDYEVIVDCFIHW-WJOKGBTCSA-N 1 2 500.639 4.990 10 0 KJAELO O=C(NCC[NH+]1CCOCC1)c1ccc(Nc2c(Oc3ccc4c(c3)CCC4)cnn(-c3cccc(Cl)c3)c2=O)cc1 ZINC000098015510 554100270 /nfs/dbraw/zinc/10/02/70/554100270.db2.gz CVBZTGZLZIZBIS-UHFFFAOYSA-N 1 2 586.092 4.973 10 0 KJAELO COc1cc(C(=O)N2CCC(N3CC[NH+](C)CC3)CC2)ccc1Nc1ccc2c(c1)Nc1ccccc1C(=O)N2 ZINC000100070491 554201371 /nfs/dbraw/zinc/20/13/71/554201371.db2.gz OZMKBCQKHUJOFP-UHFFFAOYSA-N 1 2 540.668 4.600 10 0 KJAELO CC[N@@H+](CCCNC(=O)CCc1nnc2n1c1ccccc1c(=O)n2Cc1ccc(F)cc1)c1cccc(C)c1 ZINC000101036634 554565828 /nfs/dbraw/zinc/56/58/28/554565828.db2.gz FZIYULBJPACGFJ-UHFFFAOYSA-N 1 2 540.643 4.505 10 0 KJAELO CC[N@H+](CCCNC(=O)CCc1nnc2n1c1ccccc1c(=O)n2Cc1ccc(F)cc1)c1cccc(C)c1 ZINC000101036634 554565825 /nfs/dbraw/zinc/56/58/25/554565825.db2.gz FZIYULBJPACGFJ-UHFFFAOYSA-N 1 2 540.643 4.505 10 0 KJAELO Cc1cc(N2CCC(C)CC2)[nH+]c2ccc(NC(=O)CCC(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)cc12 ZINC000101314075 554722412 /nfs/dbraw/zinc/72/24/12/554722412.db2.gz UTHMUSXXPMOPCA-UHFFFAOYSA-N 1 2 557.695 4.571 10 0 KJAELO CC[N@@H+](CCCNC(=O)CCc1nnc2n1c1ccccc1c(=O)n2Cc1ccc(C)cc1)c1cccc(C)c1 ZINC000101531194 554794697 /nfs/dbraw/zinc/79/46/97/554794697.db2.gz VYCLTXCLGNRFTO-UHFFFAOYSA-N 1 2 536.680 4.675 10 0 KJAELO CC[N@H+](CCCNC(=O)CCc1nnc2n1c1ccccc1c(=O)n2Cc1ccc(C)cc1)c1cccc(C)c1 ZINC000101531194 554794696 /nfs/dbraw/zinc/79/46/96/554794696.db2.gz VYCLTXCLGNRFTO-UHFFFAOYSA-N 1 2 536.680 4.675 10 0 KJAELO COc1ccc(OC)c(CC(=O)N(Cc2ccco2)Cc2cc3cc4c(cc3[nH+]c2N2CCOCC2)CCC4)c1 ZINC000102706752 555015090 /nfs/dbraw/zinc/01/50/90/555015090.db2.gz PWTPEPJHQNJRTB-UHFFFAOYSA-N 1 2 541.648 4.942 10 0 KJAELO CN(CCc1ccccn1)C(=O)C[C@@H]1CCN2C[C@@H]1CCCOc1ccccc1C[N@@H+](Cc1ccccc1)CC2=O ZINC000107429121 571420166 /nfs/dbraw/zinc/42/01/66/571420166.db2.gz UNSXUWQBVYMHSK-VMPREFPWSA-N 1 2 554.735 4.812 10 0 KJAELO CN(CCc1ccccn1)C(=O)C[C@@H]1CCN2C[C@@H]1CCCOc1ccccc1C[N@H+](Cc1ccccc1)CC2=O ZINC000107429121 571420165 /nfs/dbraw/zinc/42/01/65/571420165.db2.gz UNSXUWQBVYMHSK-VMPREFPWSA-N 1 2 554.735 4.812 10 0 KJAELO CN(CCc1ccccn1)C(=O)C[C@@H]1CCN2C[C@@H]1CCCOc1ccccc1C[N@@H+](Cc1ccc(F)cc1)CC2=O ZINC000107429142 571420090 /nfs/dbraw/zinc/42/00/90/571420090.db2.gz XTUPNICXIGIVPS-NSOVKSMOSA-N 1 2 572.725 4.951 10 0 KJAELO CN(CCc1ccccn1)C(=O)C[C@@H]1CCN2C[C@@H]1CCCOc1ccccc1C[N@H+](Cc1ccc(F)cc1)CC2=O ZINC000107429142 571420089 /nfs/dbraw/zinc/42/00/89/571420089.db2.gz XTUPNICXIGIVPS-NSOVKSMOSA-N 1 2 572.725 4.951 10 0 KJAELO COc1ccccc1C[N@H+]1Cc2ccccc2OCCC[C@H]2CN(CC[C@H]2CC(=O)N(C)CCc2ccccn2)C(=O)C1 ZINC000107429151 571420172 /nfs/dbraw/zinc/42/01/72/571420172.db2.gz UMQMYJMINJOTLQ-NSOVKSMOSA-N 1 2 584.761 4.821 10 0 KJAELO COc1ccccc1C[N@@H+]1Cc2ccccc2OCCC[C@H]2CN(CC[C@H]2CC(=O)N(C)CCc2ccccn2)C(=O)C1 ZINC000107429151 571420171 /nfs/dbraw/zinc/42/01/71/571420171.db2.gz UMQMYJMINJOTLQ-NSOVKSMOSA-N 1 2 584.761 4.821 10 0 KJAELO COc1cccc(C[N@H+]2Cc3ccccc3OCCC[C@H]3CN(CC[C@H]3CC(=O)N(C)CCc3ccccn3)C(=O)C2)c1 ZINC000107429153 571420156 /nfs/dbraw/zinc/42/01/56/571420156.db2.gz UAJOORKBHYMKRB-VMPREFPWSA-N 1 2 584.761 4.821 10 0 KJAELO COc1cccc(C[N@@H+]2Cc3ccccc3OCCC[C@H]3CN(CC[C@H]3CC(=O)N(C)CCc3ccccn3)C(=O)C2)c1 ZINC000107429153 571420155 /nfs/dbraw/zinc/42/01/55/571420155.db2.gz UAJOORKBHYMKRB-VMPREFPWSA-N 1 2 584.761 4.821 10 0 KJAELO O=C(Nc1ccn([C@H]2C[N@@H+](C(c3ccccc3)(c3ccccc3)c3ccccc3)C[C@@H](CO)O2)c(=O)n1)c1ccccc1 ZINC000137234190 571450167 /nfs/dbraw/zinc/45/01/67/571450167.db2.gz DMFVVKPXZHMPKX-XDFJSJKPSA-N 1 2 572.665 4.679 10 0 KJAELO O=C(Nc1ccn([C@H]2C[N@H+](C(c3ccccc3)(c3ccccc3)c3ccccc3)C[C@@H](CO)O2)c(=O)n1)c1ccccc1 ZINC000137234190 571450166 /nfs/dbraw/zinc/45/01/66/571450166.db2.gz DMFVVKPXZHMPKX-XDFJSJKPSA-N 1 2 572.665 4.679 10 0 KJAELO CCc1ccc(C(=O)N2CCN(C(=O)C[N@H+]3CCc4sccc4[C@H]3c3cccc(F)c3)C[C@@H]2C)cc1 ZINC000169680832 571556918 /nfs/dbraw/zinc/55/69/18/571556918.db2.gz IICSMAGUXYMNIK-WTYVLRPYSA-N 1 2 505.659 4.770 10 0 KJAELO CCc1ccc(C(=O)N2CCN(C(=O)C[N@@H+]3CCc4sccc4[C@H]3c3cccc(F)c3)C[C@@H]2C)cc1 ZINC000169680832 571556917 /nfs/dbraw/zinc/55/69/17/571556917.db2.gz IICSMAGUXYMNIK-WTYVLRPYSA-N 1 2 505.659 4.770 10 0 KJAELO CCc1ccc(C(=O)N2CCN(C(=O)C[N@H+]3CCc4sccc4[C@H]3c3cccc(F)c3)C[C@H]2C)cc1 ZINC000245327062 572233573 /nfs/dbraw/zinc/23/35/73/572233573.db2.gz IICSMAGUXYMNIK-PIIWDFAUSA-N 1 2 505.659 4.770 10 0 KJAELO CCc1ccc(C(=O)N2CCN(C(=O)C[N@@H+]3CCc4sccc4[C@H]3c3cccc(F)c3)C[C@H]2C)cc1 ZINC000245327062 572233571 /nfs/dbraw/zinc/23/35/71/572233571.db2.gz IICSMAGUXYMNIK-PIIWDFAUSA-N 1 2 505.659 4.770 10 0 KJAELO