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+]([C@@H]3CCCN(C(=O)CNC(N)=O)C3)CC2)cc1 ZINC000072158503 136167296 /nfs/dbraw/zinc/16/72/96/136167296.db2.gz JRQPDHQWKQUJCM-MRXNPFEDSA-N 1 0 375.473 0.477 50 10 GCCARO COCCN1C[C@H](C(=O)NCc2ccc(N3CC[NH2+]CC3)c(F)c2)CC1=O ZINC000237128191 136191928 /nfs/dbraw/zinc/19/19/28/136191928.db2.gz CINMNWZOGOFIHW-OAHLLOKOSA-N 1 0 378.448 0.346 50 10 GCCARO CC(C)NC(=O)C(=O)NC[C@@H](c1ccc(N(C)C)cc1)N1CC[NH+](C)CC1 ZINC000022594314 1199918307 /nfs/dbraw/zinc/91/83/07/1199918307.db2.gz QWYUKIXMYLTHLQ-SFHVURJKSA-N 1 0 375.517 0.682 50 10 GCCARO CC(C)CNC(=O)C(=O)NC[C@@H](c1ccc(N(C)C)cc1)N1CC[NH+](C)CC1 ZINC000022594334 1199918366 /nfs/dbraw/zinc/91/83/66/1199918366.db2.gz ZQLTUUXLWYIQCI-IBGZPJMESA-N 1 0 389.544 0.930 50 10 GCCARO COc1ccc(N2CC[NH+]([C@H]3CCCN(Cc4cc(=O)[nH]c(=O)[nH]4)C3)CC2)cc1 ZINC000072172866 136167525 /nfs/dbraw/zinc/16/75/25/136167525.db2.gz BQQPYXIZDXDHIW-SFHVURJKSA-N 1 0 399.495 0.858 50 10 GCCARO CCCNC(=O)C(=O)NC[C@H](c1ccc2c(c1)CCN2C)N1CC[NH+](C)CC1 ZINC000022734235 570541357 /nfs/dbraw/zinc/54/13/57/570541357.db2.gz GVJSLPOXJKLQGG-LJQANCHMSA-N 1 0 387.528 0.610 50 10 GCCARO CC(C)S(=O)(=O)NCc1nnc2n1CC[N@@H+](Cc1ccccc1O)CC2 ZINC000012028460 1199519582 /nfs/dbraw/zinc/51/95/82/1199519582.db2.gz JOLVDARNSZKJPI-UHFFFAOYSA-N 1 0 379.486 0.870 50 10 GCCARO COc1ccccc1N1C(=O)C(=CNCCN2CCOCC2)C(=O)[N-]C1=S ZINC000019995053 570234280 /nfs/dbraw/zinc/23/42/80/570234280.db2.gz ZCCOHQBNEOLNAA-OUKQBFOZSA-N 1 0 390.465 0.249 50 10 GCCARO CS(=O)(=O)N1CCCC[C@H]1C(=O)NCc1ccc(N2CC[NH2+]CC2)c(F)c1 ZINC000237360982 136192340 /nfs/dbraw/zinc/19/23/40/136192340.db2.gz MHRUTVYBSMABMK-KRWDZBQOSA-N 1 0 398.504 0.666 50 10 GCCARO CN(C)c1ccc([C@H]2C(S(C)(=O)=O)C(=O)C(=O)N2CC[NH2+]CCO)cc1 ZINC000035323652 570328334 /nfs/dbraw/zinc/32/83/34/570328334.db2.gz FGUUDMGSSWBEHS-AWEZNQCLSA-N 1 0 383.470 0.032 50 10 GCCARO CCCNC(=O)C(=O)NC[C@@H](c1ccc(N(C)C)cc1)N1CC[NH+](C)CC1 ZINC000022594130 1199918386 /nfs/dbraw/zinc/91/83/86/1199918386.db2.gz SVVHOZROILAELG-SFHVURJKSA-N 1 0 375.517 0.684 50 10 GCCARO CC(C)CNC(=O)C(=O)NC[C@H](c1ccc(N(C)C)cc1)N1CC[NH+](C)CC1 ZINC000022594339 221564528 /nfs/dbraw/zinc/56/45/28/221564528.db2.gz ZQLTUUXLWYIQCI-LJQANCHMSA-N 1 0 389.544 0.930 50 10 GCCARO COc1ccc(N2CCN(CN3C(=O)NC4(CC[NH+](C)CC4)C3=O)CC2)cc1 ZINC000023652239 570368038 /nfs/dbraw/zinc/36/80/38/570368038.db2.gz PZPNNXOAXAELAS-UHFFFAOYSA-N 1 0 387.484 0.791 50 10 GCCARO CN(C)c1ccc([C@@H]2C(S(C)(=O)=O)C(=O)C(=O)N2CC[NH2+]CCO)cc1 ZINC000035323649 570328365 /nfs/dbraw/zinc/32/83/65/570328365.db2.gz FGUUDMGSSWBEHS-CQSZACIVSA-N 1 0 383.470 0.032 50 10 GCCARO COc1ccc(N2CC[NH+]([C@@H]3CCCN(Cc4cc(=O)[nH]c(=O)[nH]4)C3)CC2)cc1 ZINC000072172865 136167451 /nfs/dbraw/zinc/16/74/51/136167451.db2.gz BQQPYXIZDXDHIW-GOSISDBHSA-N 1 0 399.495 0.858 50 10 GCCARO COc1ccc(N2CC[NH+]([C@H]3CCCN(C(=O)CCn4cnnn4)C3)CC2)cc1 ZINC000096879122 136187699 /nfs/dbraw/zinc/18/76/99/136187699.db2.gz OESQDSTXFDBCNH-SFHVURJKSA-N 1 0 399.499 0.885 50 10 GCCARO CCNC(=O)C(=O)NC[C@@H](c1ccc2c(c1)CCCN2C)N1CC[NH+](C)CC1 ZINC000022735233 535786777 /nfs/dbraw/zinc/78/67/77/535786777.db2.gz AWZPCALNFCHPMQ-IBGZPJMESA-N 1 0 387.528 0.610 50 10 GCCARO CC(C)NC(=O)C(=O)NC[C@H](c1ccc2c(c1)CCN2C)N1CC[NH+](C)CC1 ZINC000022734459 570541416 /nfs/dbraw/zinc/54/14/16/570541416.db2.gz RTWQSQPKVCCYPD-LJQANCHMSA-N 1 0 387.528 0.608 50 10 GCCARO COc1ccc(N2CCN(C(=O)C[NH2+]C3(CCO)CCOCC3)CC2)cc1 ZINC000083947489 570981966 /nfs/dbraw/zinc/98/19/66/570981966.db2.gz WVZPEGNWSXNSTN-UHFFFAOYSA-N 1 0 377.485 0.865 50 10 GCCARO COc1ccc(N2CC[NH+]([C@H]3CCCN(C(=O)CNC(N)=O)C3)CC2)cc1 ZINC000072158504 136167267 /nfs/dbraw/zinc/16/72/67/136167267.db2.gz JRQPDHQWKQUJCM-INIZCTEOSA-N 1 0 375.473 0.477 50 10 GCCARO CS(=O)(=O)N1CCC[C@@H]1C(=O)NCc1ccc(N2CC[NH2+]CC2)c(F)c1 ZINC000237361880 136192221 /nfs/dbraw/zinc/19/22/21/136192221.db2.gz WEVJGPIZQNRCDP-MRXNPFEDSA-N 1 0 384.477 0.276 50 10 GCCARO N#[N+]CC(=O)CNC(=O)[C@@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O ZINC000004898296 570359219 /nfs/dbraw/zinc/35/92/19/570359219.db2.gz GXTIBNUMZNOKKN-QGZVFWFLSA-N 1 0 376.372 0.880 50 10 GCCARO COc1ccc(N2CC[NH+](CCCNc3nn(C)c(=O)n(C)c3=O)CC2)cc1 ZINC000008706775 1200253247 /nfs/dbraw/zinc/25/32/47/1200253247.db2.gz MPZDCCSHEQFZOW-UHFFFAOYSA-N 1 0 388.472 0.112 50 10 GCCARO CCOC(=O)c1cnn2c1[nH]c(CN1CC[NH+](C[C@H]3CCOC3)CC1)cc2=O ZINC000079020480 222299508 /nfs/dbraw/zinc/29/95/08/222299508.db2.gz QZTZIMZERJAICC-CQSZACIVSA-N 1 0 389.456 0.766 50 10 GCCARO COCCN1C[C@@H](C(=O)NCc2ccc(N3CC[NH2+]CC3)c(F)c2)CC1=O ZINC000237127950 136192032 /nfs/dbraw/zinc/19/20/32/136192032.db2.gz CINMNWZOGOFIHW-HNNXBMFYSA-N 1 0 378.448 0.346 50 10 GCCARO CS(=O)(=O)N1CCC[C@@H](C(=O)NCc2ccc(N3CC[NH2+]CC3)c(F)c2)C1 ZINC000237380631 136192279 /nfs/dbraw/zinc/19/22/79/136192279.db2.gz XQNBUPDZBBQHPQ-OAHLLOKOSA-N 1 0 398.504 0.523 50 10 GCCARO CS(=O)(=O)N1CCC[C@H]1C(=O)NCc1ccc(N2CC[NH2+]CC2)c(F)c1 ZINC000237362738 136192338 /nfs/dbraw/zinc/19/23/38/136192338.db2.gz WEVJGPIZQNRCDP-INIZCTEOSA-N 1 0 384.477 0.276 50 10 GCCARO O=C1NC(=S)N(C2CCCCC2)C(=O)C1=CNCCC[NH+]1CCOCC1 ZINC000020291901 207186196 /nfs/dbraw/zinc/18/61/96/207186196.db2.gz PHOWXJRZCFIDHM-FYWRMAATSA-N 1 0 380.514 0.758 50 10 GCCARO COc1ccc(N2CC[NH+]([C@@H]3CCCN(C(=O)CCn4cnnn4)C3)CC2)cc1 ZINC000096879121 136187607 /nfs/dbraw/zinc/18/76/07/136187607.db2.gz OESQDSTXFDBCNH-GOSISDBHSA-N 1 0 399.499 0.885 50 10 GCCARO COc1ccc(N2CCN(C(=O)CN3CCN(c4ncccn4)CC3)CC2)cc1 ZINC000012534796 570835222 /nfs/dbraw/zinc/83/52/22/570835222.db2.gz CBDBCXRZQMVJNT-UHFFFAOYSA-N 1 0 396.495 0.956 50 10 GCCARO CCNC(=O)C(=O)NC[C@H](c1ccc2c(c1)CCCN2C)N1CC[NH+](C)CC1 ZINC000022735230 535787019 /nfs/dbraw/zinc/78/70/19/535787019.db2.gz AWZPCALNFCHPMQ-LJQANCHMSA-N 1 0 387.528 0.610 50 10 GCCARO O=C1NC(=S)N(CCC2=CCCCC2)C(=O)C1=CNCCN1CC[NH2+]CC1 ZINC000020267589 570250593 /nfs/dbraw/zinc/25/05/93/570250593.db2.gz XULDDNPPRYIACO-JQIJEIRASA-N 1 0 391.541 0.499 50 10 GCCARO CCCNC(=O)C(=O)NC[C@@H](c1ccc2c(c1)CCN2C)N1CC[NH+](C)CC1 ZINC000022734237 570541427 /nfs/dbraw/zinc/54/14/27/570541427.db2.gz GVJSLPOXJKLQGG-IBGZPJMESA-N 1 0 387.528 0.610 50 10 GCCARO C[NH+](C)CCNC=C1C(=O)NC(=S)N(Cc2ccc3c(c2)OCO3)C1=O ZINC000002408227 1199464748 /nfs/dbraw/zinc/46/47/48/1199464748.db2.gz GADBSVOTOUONQT-WQLSENKSSA-N 1 0 376.438 0.194 50 10 GCCARO CCCNC(=O)C(=O)NC[C@H](c1ccc(N(C)C)cc1)N1CC[NH+](C)CC1 ZINC000022594134 1199918515 /nfs/dbraw/zinc/91/85/15/1199918515.db2.gz SVVHOZROILAELG-GOSISDBHSA-N 1 0 375.517 0.684 50 10 GCCARO CS(=O)(=O)N1CCC[C@H](C(=O)NCc2ccc(N3CC[NH2+]CC3)c(F)c2)C1 ZINC000237380822 136192312 /nfs/dbraw/zinc/19/23/12/136192312.db2.gz XQNBUPDZBBQHPQ-HNNXBMFYSA-N 1 0 398.504 0.523 50 10 GCCARO C[NH+]1CCN(c2ccc(CNC(=O)[C@@H]3CCCN(S(C)(=O)=O)C3)cc2)CC1 ZINC000065362491 570760148 /nfs/dbraw/zinc/76/01/48/570760148.db2.gz HBTKFZLDXHPNIH-QGZVFWFLSA-N 1 0 394.541 0.726 50 10 GCCARO C[NH+](C)CCNC=C1C(=O)NC(=S)N(Cc2ccc3c(c2)OCO3)C1=O ZINC000101124448 570815637 /nfs/dbraw/zinc/81/56/37/570815637.db2.gz GADBSVOTOUONQT-XYOKQWHBSA-N 1 0 376.438 0.194 50 10 GCCARO COc1ccc2ccc(O)c(C[NH+]3CCN(C(=O)Cn4cnnn4)CC3)c2c1 ZINC000095464576 1199871512 /nfs/dbraw/zinc/87/15/12/1199871512.db2.gz DSIYDYWXSXSFOF-UHFFFAOYSA-N 1 0 382.424 0.885 50 10 GCCARO CC(C)NC(=O)C(=O)NC[C@H](c1ccc(N(C)C)cc1)N1CC[NH+](C)CC1 ZINC000022594319 1199918282 /nfs/dbraw/zinc/91/82/82/1199918282.db2.gz QWYUKIXMYLTHLQ-GOSISDBHSA-N 1 0 375.517 0.682 50 10 GCCARO C[NH+]1CCN(NC=C2C(=O)NC(=S)N(Cc3ccc(F)cc3)C2=O)CC1 ZINC000001314976 206371928 /nfs/dbraw/zinc/37/19/28/206371928.db2.gz SMQAKOJLDDSSRM-GXDHUFHOSA-N 1 0 377.445 0.616 50 10 GCCARO C[NH+]1CCN(c2ccc(CNC(=O)[C@H]3CCCN(S(C)(=O)=O)C3)cc2)CC1 ZINC000065362492 570760301 /nfs/dbraw/zinc/76/03/01/570760301.db2.gz HBTKFZLDXHPNIH-KRWDZBQOSA-N 1 0 394.541 0.726 50 10 GCCARO CS(=O)(=O)N1CCCC[C@@H]1C(=O)NCc1ccc(N2CC[NH2+]CC2)c(F)c1 ZINC000237360137 136192235 /nfs/dbraw/zinc/19/22/35/136192235.db2.gz MHRUTVYBSMABMK-QGZVFWFLSA-N 1 0 398.504 0.666 50 10 GCCARO CCOC(=O)c1cnn2c1[nH]c(CN1CC[NH+](C[C@@H]3CCOC3)CC1)cc2=O ZINC000079020473 222300442 /nfs/dbraw/zinc/30/04/42/222300442.db2.gz QZTZIMZERJAICC-AWEZNQCLSA-N 1 0 389.456 0.766 50 10 GCCARO CC(C)NC(=O)C(=O)NC[C@@H](c1ccc2c(c1)CCN2C)N1CC[NH+](C)CC1 ZINC000022734462 570541323 /nfs/dbraw/zinc/54/13/23/570541323.db2.gz RTWQSQPKVCCYPD-IBGZPJMESA-N 1 0 387.528 0.608 50 10 GCCARO C[NH+]1CCN(c2ccc(CNC(=O)C3CCN(S(C)(=O)=O)CC3)cc2)CC1 ZINC000049740673 570665248 /nfs/dbraw/zinc/66/52/48/570665248.db2.gz WJDRZUQDUDOIKL-UHFFFAOYSA-N 1 0 394.541 0.726 50 10 GCCARO