smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Nc1ncnc2c1c(I)cn2[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1O ZINC000002516039 530387996 /nfs/dbraw/zinc/38/79/96/530387996.db2.gz WHSIXKUPQCKWBY-RYVZHVEOSA-N 1 0 392.153 -0.770 10 0 GBAERO C[NH2+]CC[C@@H](O)[C@@H]1C[C@H](SC2=C(C(=O)[O-])N3C(=O)[C@H]([C@@H](C)O)[C@H]3[C@H]2C)C[NH2+]1 ZINC000003792388 203823804 /nfs/dbraw/zinc/82/38/04/203823804.db2.gz PZLOCBSBEUDCPF-YJIVIRPOSA-N 1 0 399.513 -0.426 10 0 in-man GBAERO C[NH2+][C@@H](C)C(=O)N[C@H]1CCN2C(=O)[C@H](Cc3ccc(F)cc3)NC(=O)[C@@H]2C1 ZINC000003841141 560190116 /nfs/dbraw/zinc/19/01/16/560190116.db2.gz OTLGSBRNXPSEFG-DDWPSWQVSA-N 1 0 376.432 -0.050 10 0 biogenic GBAERO CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](C)[NH3+])C(C)C)C(N)=O ZINC000013581519 206295372 /nfs/dbraw/zinc/29/53/72/206295372.db2.gz JHPFUTHPFNABKY-YTFOTSKYSA-N 1 0 397.520 -0.518 10 0 GBAERO CN1[C@@H]2CC[N@@H+](C3CCOCC3)[C@@H]2C(=O)NC[C@@H]1CCC(=O)N1CC[C@@H](O)C1 ZINC000020464578 205921706 /nfs/dbraw/zinc/92/17/06/205921706.db2.gz IRMRWWCXKWSEHS-FAJBIJEISA-N 1 0 394.516 -0.588 10 0 GBAERO C[N@H+](CCc1ccccc1)[C@H]1[C@@H](CNC(=O)N2CCOCC2)O[C@@H](CO)[C@H]1O ZINC000020465749 291094722 /nfs/dbraw/zinc/09/47/22/291094722.db2.gz GJZIHAHDJKKKNN-YDZRNGNQSA-N 1 0 393.484 -0.308 10 0 GBAERO CCCC[NH+]1CCN(C[C@H](O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)CC1 ZINC000022922331 209236993 /nfs/dbraw/zinc/23/69/93/209236993.db2.gz ISHRBESAKSJFSA-AWEZNQCLSA-N 1 0 378.477 -0.788 10 0 GBAERO CC(C)[C@H]([NH3+])C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CCCC[NH3+])C(=O)[O-] ZINC000034241936 206305196 /nfs/dbraw/zinc/30/51/96/206305196.db2.gz CHWRZUGUMAMTFC-IHRRRGAJSA-N 1 0 382.465 -0.881 10 0 GBAERO CN1[C@@H]2CC[N@@H+](C3CCOCC3)[C@@H]2C(=O)NC[C@@H]1CCC(=O)N1CCOCC1 ZINC000035442499 212118826 /nfs/dbraw/zinc/11/88/26/212118826.db2.gz BTZIFRYILOXEEC-SCTDSRPQSA-N 1 0 394.516 -0.323 10 0 GBAERO Cn1c(=O)cc(N2CCC[C@H](C(=O)NCCC[NH+]3CCCC3)C2)n(C)c1=O ZINC000035513478 570388975 /nfs/dbraw/zinc/38/89/75/570388975.db2.gz GJUJDSJXIFFCNE-HNNXBMFYSA-N 1 0 377.489 -0.098 10 0 GBAERO Cn1c(=O)cc(N2CCC[C@@H](C(=O)NCCC[NH+]3CCCC3)C2)n(C)c1=O ZINC000035513480 570388937 /nfs/dbraw/zinc/38/89/37/570388937.db2.gz GJUJDSJXIFFCNE-OAHLLOKOSA-N 1 0 377.489 -0.098 10 0 GBAERO CS(=O)(=O)NC[C@H]1C[C@@H]2CCN1C[C@@H]2C[NH+]1CCN(c2ncccn2)CC1 ZINC000067870864 291095719 /nfs/dbraw/zinc/09/57/19/291095719.db2.gz KVKGRHOLHZFAKC-YESZJQIVSA-N 1 0 394.545 -0.142 10 0 biogenic GBAERO COCC(=O)NC[C@H]1O[C@H](Cc2cc(CN3CC[NH2+]CC3)on2)CC[C@@H]1O ZINC000077263543 209216913 /nfs/dbraw/zinc/21/69/13/209216913.db2.gz RAZJDSAGSTXFHJ-BHYGNILZSA-N 1 0 382.461 -0.707 10 0 GBAERO CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCC[NH2+]1)C(N)=O ZINC000090372875 206296380 /nfs/dbraw/zinc/29/63/80/206296380.db2.gz KAVRSQMWXNUUTM-YXWQFLTLSA-N 1 0 397.520 -0.598 10 0 GBAERO CCN(CC)C(=O)[C@@H]1C[C@@H](NC(=O)Cc2c[nH]c(=O)[nH]c2=O)C[N@@H+]1C(C)C ZINC000095500456 222334072 /nfs/dbraw/zinc/33/40/72/222334072.db2.gz KWPPVCORKMYKMB-KGLIPLIRSA-N 1 0 379.461 -0.558 10 0 GBAERO CCNC(=O)[C@@H]1C[C@@H](NC(=O)Cn2nc(C)cc2N)C[N@@H+]1C1CCOCC1 ZINC000095504133 211254610 /nfs/dbraw/zinc/25/46/10/211254610.db2.gz YYQPLLVYRJZRGJ-HIFRSBDPSA-N 1 0 378.477 -0.352 10 0 GBAERO CCNC(=O)[C@@H]1C[C@H](NC(=O)Cn2cccnc2=O)C[N@@H+]1C1CCOCC1 ZINC000096153346 211311125 /nfs/dbraw/zinc/31/11/25/211311125.db2.gz NEFHBYHCAZOEQB-ZFWWWQNUSA-N 1 0 377.445 -0.883 10 0 GBAERO CCNC(=O)[C@@H]1C[C@H](NC(=O)Cn2ccccc2=O)C[N@@H+]1C1CCOCC1 ZINC000097575153 208356620 /nfs/dbraw/zinc/35/66/20/208356620.db2.gz IOBBAFQFAZXZKI-HOCLYGCPSA-N 1 0 376.457 -0.278 10 0 GBAERO C[NH+](C)C[C@@H]1CN(C(=O)Cn2cc(Br)c(=O)[nH]c2=O)CCO1 ZINC000116786464 530106710 /nfs/dbraw/zinc/10/67/10/530106710.db2.gz RXJZTKHFJWMTCO-SECBINFHSA-N 1 0 375.223 -0.912 10 0 GBAERO C[NH+](C)C[C@H]1CN(C(=O)Cn2cc(Br)c(=O)[nH]c2=O)CCO1 ZINC000116786466 530106765 /nfs/dbraw/zinc/10/67/65/530106765.db2.gz RXJZTKHFJWMTCO-VIFPVBQESA-N 1 0 375.223 -0.912 10 0 GBAERO CN(C)C(=O)Cn1cc(C(=O)N2CCN(C3C[C@H]4CC[C@@H](C3)[N@H+]4C)CC2)nn1 ZINC000154548368 1072442102 /nfs/dbraw/zinc/44/21/02/1072442102.db2.gz KKBARMIVMTYTAM-XYPWUTKMSA-N 1 0 389.504 -0.251 10 0 GBAERO CN1CC[NH+]([C@H]2CCCCN(Cc3nc4c([nH]3)n(C)c(=O)n(C)c4=O)C2)CC1 ZINC000162053705 1073563109 /nfs/dbraw/zinc/56/31/09/1073563109.db2.gz BKXMWUAZVFBNCG-AWEZNQCLSA-N 1 0 389.504 -0.438 10 0 GBAERO CN1CC[NH+]([C@@H]2CCCCN(Cc3nc4c([nH]3)n(C)c(=O)n(C)c4=O)C2)CC1 ZINC000162053809 1073562740 /nfs/dbraw/zinc/56/27/40/1073562740.db2.gz BKXMWUAZVFBNCG-CQSZACIVSA-N 1 0 389.504 -0.438 10 0 GBAERO C[C@@H]1C[N@@H+](C2CCN(Cc3nc4c([nH]3)n(C)c(=O)n(C)c4=O)CC2)CCO1 ZINC000171749690 1073843856 /nfs/dbraw/zinc/84/38/56/1073843856.db2.gz BTZGOAYPLHJZAU-GFCCVEGCSA-N 1 0 376.461 -0.355 10 0 GBAERO C[C@H]1C[N@@H+](C2CCN(Cc3nc4c([nH]3)n(C)c(=O)n(C)c4=O)CC2)CCO1 ZINC000171749695 1073843192 /nfs/dbraw/zinc/84/31/92/1073843192.db2.gz BTZGOAYPLHJZAU-LBPRGKRZSA-N 1 0 376.461 -0.355 10 0 GBAERO CCn1c(N)c(C(=O)CN2CCCC[C@H]([NH+]3CCN(C)CC3)C2)c(=O)[nH]c1=O ZINC000174884367 1073858862 /nfs/dbraw/zinc/85/88/62/1073858862.db2.gz CSTJVKMYSDONCB-AWEZNQCLSA-N 1 0 392.504 -0.577 10 0 GBAERO CCn1c(N)c(C(=O)CN2CCCC[C@@H]([NH+]3CCN(C)CC3)C2)c(=O)[nH]c1=O ZINC000174884385 1073858649 /nfs/dbraw/zinc/85/86/49/1073858649.db2.gz CSTJVKMYSDONCB-CQSZACIVSA-N 1 0 392.504 -0.577 10 0 GBAERO Cn1cc(S(=O)(=O)N2CCCC[C@H](N3CC[NH+](C)CC3)C2)cc1C(N)=O ZINC000179674876 1073239772 /nfs/dbraw/zinc/23/97/72/1073239772.db2.gz JKGLUOZMFRLJPI-AWEZNQCLSA-N 1 0 383.518 -0.085 10 0 GBAERO Cn1cc(S(=O)(=O)N2CCCC[C@@H](N3CC[NH+](C)CC3)C2)cc1C(N)=O ZINC000179674887 1073866055 /nfs/dbraw/zinc/86/60/55/1073866055.db2.gz JKGLUOZMFRLJPI-CQSZACIVSA-N 1 0 383.518 -0.085 10 0 GBAERO CC[NH+]1CCC(n2nccc2NC(=O)C(=O)NC[C@@H]2CN3CCN2CC3)CC1 ZINC000180183112 1073867283 /nfs/dbraw/zinc/86/72/83/1073867283.db2.gz PRXPABOQZOVMQA-MRXNPFEDSA-N 1 0 389.504 -0.406 10 0 GBAERO CC[NH+]1CCC(n2nccc2NC(=O)C(=O)NC[C@H]2CN3CCN2CC3)CC1 ZINC000180183131 1073867328 /nfs/dbraw/zinc/86/73/28/1073867328.db2.gz PRXPABOQZOVMQA-INIZCTEOSA-N 1 0 389.504 -0.406 10 0 GBAERO CN1CCN(C(=O)CCNC(=O)N2CCCC[C@@H]([NH+]3CCN(C)CC3)C2)CC1 ZINC000180391789 1073866961 /nfs/dbraw/zinc/86/69/61/1073866961.db2.gz NTMHXKIZVZRWAA-GOSISDBHSA-N 1 0 394.564 -0.038 10 0 GBAERO CN1CCN(C(=O)CCNC(=O)N2CCCC[C@H]([NH+]3CCN(C)CC3)C2)CC1 ZINC000180391807 1073867460 /nfs/dbraw/zinc/86/74/60/1073867460.db2.gz NTMHXKIZVZRWAA-SFHVURJKSA-N 1 0 394.564 -0.038 10 0 GBAERO CN1CC[NH+]([C@@H]2CCCCN(C(=O)NCCNC(=O)c3ccn[nH]3)C2)CC1 ZINC000181867244 1073870732 /nfs/dbraw/zinc/87/07/32/1073870732.db2.gz QHFLRJGDOJJYTL-OAHLLOKOSA-N 1 0 377.493 -0.049 10 0 GBAERO CN1CC[NH+]([C@H]2CCCCN(C(=O)NCCNC(=O)c3ccn[nH]3)C2)CC1 ZINC000181867258 1073870362 /nfs/dbraw/zinc/87/03/62/1073870362.db2.gz QHFLRJGDOJJYTL-HNNXBMFYSA-N 1 0 377.493 -0.049 10 0 GBAERO CO[C@@H]1C[NH2+][C@@H](C(=O)N2CCN(Cc3cc(=O)n4ccsc4n3)CC2)C1 ZINC000189195826 1073887922 /nfs/dbraw/zinc/88/79/22/1073887922.db2.gz OCTAYEOLZRFQKF-UONOGXRCSA-N 1 0 377.470 -0.223 10 0 GBAERO COC(=O)[C@H]1CC[N@H+](CCCn2c(=O)c3c(ncn3C)n(C)c2=O)C[C@H]1C ZINC000191844577 1073185044 /nfs/dbraw/zinc/18/50/44/1073185044.db2.gz NYUDWIGKXFJNTN-OLZOCXBDSA-N 1 0 377.445 -0.045 10 0 GBAERO COC(=O)[C@H]1CC[N@H+](CCCn2c(=O)c3c(ncn3C)n(C)c2=O)C[C@@H]1C ZINC000191844592 1073184853 /nfs/dbraw/zinc/18/48/53/1073184853.db2.gz NYUDWIGKXFJNTN-STQMWFEESA-N 1 0 377.445 -0.045 10 0 GBAERO C[C@@H]1C[N@@H+]2CCC[C@H]2CN1CC(=O)N1CCN([C@H]2CCS(=O)(=O)C2)CC1 ZINC000247519362 1073659016 /nfs/dbraw/zinc/65/90/16/1073659016.db2.gz WPHZVRCEQRZDTP-IKGGRYGDSA-N 1 0 384.546 -0.514 10 0 GBAERO C[C@@H]1C[N@@H+]2CCC[C@H]2CN1CC(=O)N1CCN([C@@H]2CCS(=O)(=O)C2)CC1 ZINC000247519367 1073660117 /nfs/dbraw/zinc/66/01/17/1073660117.db2.gz WPHZVRCEQRZDTP-IXDOHACOSA-N 1 0 384.546 -0.514 10 0 GBAERO C[C@@H]1C[N@@H+]2CCC[C@@H]2CN1CC(=O)N1CCN([C@H]2CCS(=O)(=O)C2)CC1 ZINC000247519373 1073659242 /nfs/dbraw/zinc/65/92/42/1073659242.db2.gz WPHZVRCEQRZDTP-ZACQAIPSSA-N 1 0 384.546 -0.514 10 0 GBAERO COC(=O)[C@@H]1CC[N@H+](CCCn2c(=O)c3c(ncn3C)n(C)c2=O)C[C@H]1C ZINC000249091735 1072971831 /nfs/dbraw/zinc/97/18/31/1072971831.db2.gz NYUDWIGKXFJNTN-CHWSQXEVSA-N 1 0 377.445 -0.045 10 0 GBAERO Cc1c(C(=O)NC[C@@H]2C[NH2+]C[C@H]2O)cc(Br)cc1S(N)(=O)=O ZINC000262103699 530460973 /nfs/dbraw/zinc/46/09/73/530460973.db2.gz DVTOQSSAAPJTSU-GZMMTYOYSA-N 1 0 392.275 -0.285 10 0 GBAERO Cc1c(C(=O)NC[C@H]2C[NH2+]C[C@@H]2O)cc(Br)cc1S(N)(=O)=O ZINC000262103700 530460815 /nfs/dbraw/zinc/46/08/15/530460815.db2.gz DVTOQSSAAPJTSU-KCJUWKMLSA-N 1 0 392.275 -0.285 10 0 GBAERO Cc1c(C(=O)NC[C@@H]2C[NH2+]C[C@@H]2O)cc(Br)cc1S(N)(=O)=O ZINC000262103701 530460954 /nfs/dbraw/zinc/46/09/54/530460954.db2.gz DVTOQSSAAPJTSU-KWQFWETISA-N 1 0 392.275 -0.285 10 0 GBAERO Cc1c(C(=O)NC[C@H]2C[NH2+]C[C@H]2O)cc(Br)cc1S(N)(=O)=O ZINC000262103702 530460987 /nfs/dbraw/zinc/46/09/87/530460987.db2.gz DVTOQSSAAPJTSU-LDYMZIIASA-N 1 0 392.275 -0.285 10 0 GBAERO O=C(NC[C@H]1C[NH2+]C[C@H]1O)c1sccc1S(=O)(=O)N1CCSCC1 ZINC000262218777 530462571 /nfs/dbraw/zinc/46/25/71/530462571.db2.gz JIYKPNPRZCSEDN-GHMZBOCLSA-N 1 0 391.540 -0.204 10 0 GBAERO O=C(NC[C@H]1C[NH2+]C[C@@H]1O)c1sccc1S(=O)(=O)N1CCSCC1 ZINC000262218780 530462821 /nfs/dbraw/zinc/46/28/21/530462821.db2.gz JIYKPNPRZCSEDN-MNOVXSKESA-N 1 0 391.540 -0.204 10 0 GBAERO O=C(NC[C@@H]1C[NH2+]C[C@@H]1O)c1sccc1S(=O)(=O)N1CCSCC1 ZINC000262218783 530462508 /nfs/dbraw/zinc/46/25/08/530462508.db2.gz JIYKPNPRZCSEDN-QWRGUYRKSA-N 1 0 391.540 -0.204 10 0 GBAERO O=C(NC[C@@H]1C[NH2+]C[C@H]1O)c1sccc1S(=O)(=O)N1CCSCC1 ZINC000262218786 530462732 /nfs/dbraw/zinc/46/27/32/530462732.db2.gz JIYKPNPRZCSEDN-WDEREUQCSA-N 1 0 391.540 -0.204 10 0 GBAERO O=C(CNS(=O)(=O)c1ccc(Br)s1)NC[C@H]1C[NH2+]C[C@H]1O ZINC000262245290 530462685 /nfs/dbraw/zinc/46/26/85/530462685.db2.gz LECKOFMNOFHPBC-HTQZYQBOSA-N 1 0 398.304 -0.515 10 0 GBAERO O=C(CNS(=O)(=O)c1ccc(Br)s1)NC[C@@H]1C[NH2+]C[C@H]1O ZINC000262245292 530462557 /nfs/dbraw/zinc/46/25/57/530462557.db2.gz LECKOFMNOFHPBC-JGVFFNPUSA-N 1 0 398.304 -0.515 10 0 GBAERO O=C(CNS(=O)(=O)c1ccc(Br)s1)NC[C@H]1C[NH2+]C[C@@H]1O ZINC000262245294 530462758 /nfs/dbraw/zinc/46/27/58/530462758.db2.gz LECKOFMNOFHPBC-SFYZADRCSA-N 1 0 398.304 -0.515 10 0 GBAERO O=C(CNS(=O)(=O)c1ccc(Br)s1)NC[C@@H]1C[NH2+]C[C@@H]1O ZINC000262245296 530462809 /nfs/dbraw/zinc/46/28/09/530462809.db2.gz LECKOFMNOFHPBC-YUMQZZPRSA-N 1 0 398.304 -0.515 10 0 GBAERO O=C(Cn1cnc2ccc(Br)cc2c1=O)NC[C@H]1C[NH2+]C[C@H]1O ZINC000262320351 530463308 /nfs/dbraw/zinc/46/33/08/530463308.db2.gz RHIMAUOBMOXNHP-NOZJJQNGSA-N 1 0 381.230 -0.145 10 0 GBAERO O=C(Cn1cnc2ccc(Br)cc2c1=O)NC[C@H]1C[NH2+]C[C@@H]1O ZINC000262320353 530463533 /nfs/dbraw/zinc/46/35/33/530463533.db2.gz RHIMAUOBMOXNHP-RNCFNFMXSA-N 1 0 381.230 -0.145 10 0 GBAERO 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530463792 /nfs/dbraw/zinc/46/37/92/530463792.db2.gz SJHAIADRDFNTSO-SKDRFNHKSA-N 1 0 381.376 -0.320 10 0 GBAERO O=C(CN1C(=O)COc2cc(Br)ccc21)NC[C@H]1C[NH2+]C[C@H]1O ZINC000262360491 530353550 /nfs/dbraw/zinc/35/35/50/530353550.db2.gz VDDBTDNGBZMUGD-BXKDBHETSA-N 1 0 384.230 -0.129 10 0 GBAERO O=C(CN1C(=O)COc2cc(Br)ccc21)NC[C@@H]1C[NH2+]C[C@@H]1O ZINC000262360494 530353659 /nfs/dbraw/zinc/35/36/59/530353659.db2.gz VDDBTDNGBZMUGD-CABZTGNLSA-N 1 0 384.230 -0.129 10 0 GBAERO O=C(CN1C(=O)COc2cc(Br)ccc21)NC[C@@H]1C[NH2+]C[C@H]1O ZINC000262360496 530353768 /nfs/dbraw/zinc/35/37/68/530353768.db2.gz VDDBTDNGBZMUGD-JOYOIKCWSA-N 1 0 384.230 -0.129 10 0 GBAERO O=C(CN1C(=O)COc2cc(Br)ccc21)NC[C@H]1C[NH2+]C[C@@H]1O ZINC000262360498 530353735 /nfs/dbraw/zinc/35/37/35/530353735.db2.gz VDDBTDNGBZMUGD-SKDRFNHKSA-N 1 0 384.230 -0.129 10 0 GBAERO NS(=O)(=O)c1ccc(OCCSCC(=O)NC[C@H]2C[NH2+]C[C@H]2O)cc1 ZINC000262363563 530099830 /nfs/dbraw/zinc/09/98/30/530099830.db2.gz VJOTZJDONGKYFX-BXUZGUMPSA-N 1 0 389.499 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