smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1cccc(N2C(=O)NC(=O)C(=Cc3cn(CC(=O)N4CCOCC4)c4ccccc34)C2=O)c1 ZINC000006456221 554541230 /nfs/dbraw/zinc/54/12/30/554541230.db2.gz DASOCWOEUKODAM-STZFKDTASA-N 0 2 472.501 2.475 50 10 JECALN O=C(Cn1cc(/C=C2\C(=O)NC(=O)N(c3ccccc3)C2=O)c2ccccc21)N1CCOCC1 ZINC000013145780 555343474 /nfs/dbraw/zinc/34/34/74/555343474.db2.gz ZEJOGDWSTOPGDV-XSFVSMFZSA-N 0 2 458.474 2.167 50 10 JECALN O=C(c1ccc(NC=C2C(=O)NC(=O)N(c3cccc(Cl)c3)C2=O)cc1)N1CCOCC1 ZINC000095471543 569723577 /nfs/dbraw/zinc/72/35/77/569723577.db2.gz KNAFWUVRSILYHY-AQTBWJFISA-N 0 2 454.870 2.391 50 10 JECALN O=C1NC(=O)N(c2ccc3c(c2)OCO3)C(=O)/C1=C/c1cc(Br)c(N2CCOCC2)o1 ZINC000002979021 527048685 /nfs/dbraw/zinc/04/86/85/527048685.db2.gz QRYPUIFXYWSUEW-MDWZMJQESA-N 0 2 490.266 2.274 50 10 JECALN COc1cc(/C=C2/C(=O)NN(c3ccc(I)cc3)C2=O)cc([N+](=O)[O-])c1O ZINC000096617453 569742793 /nfs/dbraw/zinc/74/27/93/569742793.db2.gz LBRIGZZUTRZKDL-SDQBBNPISA-N 0 2 481.202 2.375 50 10 JECALN O=C(Cn1cc(/C=C2\C(=O)NC(=O)N(c3ccccc3F)C2=O)c2ccccc21)N1CCOCC1 ZINC000008661062 527363760 /nfs/dbraw/zinc/36/37/60/527363760.db2.gz JYZMQQFMQMOCHV-QGOAFFKASA-N 0 2 476.464 2.306 50 10 JECALN COc1c2c(cc3c1[C@H](CNC=C1C(=O)[N-]C(=O)N(c4cccc(C)c4)C1=O)[N@H+](C)CC3)OCO2 ZINC000020113149 555650914 /nfs/dbraw/zinc/65/09/14/555650914.db2.gz RNPSCOMLSIOKDR-PNDHZVEESA-N 0 2 478.505 2.018 50 10 biogenic JECALN COc1c2c(cc3c1[C@H](CNC=C1C(=O)[N-]C(=O)N(c4cccc(C)c4)C1=O)[N@@H+](C)CC3)OCO2 ZINC000020113149 555650916 /nfs/dbraw/zinc/65/09/16/555650916.db2.gz RNPSCOMLSIOKDR-PNDHZVEESA-N 0 2 478.505 2.018 50 10 biogenic JECALN COc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)ccc1OS(C)(=O)=O ZINC000015944871 556080894 /nfs/dbraw/zinc/08/08/94/556080894.db2.gz LLRZOPFTXHQZAV-ZROIWOOFSA-N 0 2 450.856 2.353 50 10 JECALN CCOc1ccc(N2C(=O)NC(=O)C(=CN[C@H](Cc3c[nH]c4ccccc34)C(=O)OC)C2=O)cc1 ZINC000101036748 569780321 /nfs/dbraw/zinc/78/03/21/569780321.db2.gz ZYJJPICZPZQJHL-CKNGIZQFSA-N 0 2 476.489 2.407 50 10 JECALN COc1cc(S(=O)(=O)N2CCCCC2)ccc1NC=C1C(=O)NC(=O)N(c2ccccc2)C1=O ZINC000101122739 569783580 /nfs/dbraw/zinc/78/35/80/569783580.db2.gz XANVGENGDJPQIA-SDXDJHTJSA-N 0 2 484.534 2.449 50 10 JECALN Cc1ccccc1N1C(=O)NC(=O)C(=Cc2cn(CC(=O)N3CCOCC3)c3ccccc23)C1=O ZINC000009891814 195015415 /nfs/dbraw/zinc/01/54/15/195015415.db2.gz OJPVTFNVKDOOJW-ZHZULCJRSA-N 0 2 472.501 2.475 50 10 JECALN COc1cc(/C=C2/C(=O)NN(c3ccc(I)cc3)C2=O)cc(OC)c1O ZINC000012418367 521948890 /nfs/dbraw/zinc/94/88/90/521948890.db2.gz OIXZOMDOGVSPHT-QPEQYQDCSA-N 0 2 466.231 2.475 50 10 JECALN COCCn1c(=O)c2ccc(C(=O)N3CCN(c4ccc(OC)cc4)CC3)cc2[nH]c1=S ZINC000003051851 554424393 /nfs/dbraw/zinc/42/43/93/554424393.db2.gz VSJYPQZMVKULGO-UHFFFAOYSA-N 0 2 454.552 2.303 50 10 JECALN O=C1NC(=O)N(c2ccccc2)C(=O)C1=CNc1ccc(S(=O)(=O)N2CCCCC2)cc1 ZINC000013590367 555524858 /nfs/dbraw/zinc/52/48/58/555524858.db2.gz SUSDUUKFIXBCFE-CYVLTUHYSA-N 0 2 454.508 2.440 50 10 JECALN O=C1NC(=O)N(c2ccc(I)cc2)C(=O)C1=CNN1CCCCCC1 ZINC000013749782 555608582 /nfs/dbraw/zinc/60/85/82/555608582.db2.gz TXLUGVCONIURCM-SDNWHVSQSA-N 0 2 454.268 2.343 50 10 JECALN CCOc1ccc(N2C(=O)NC(=O)C(=CNc3c(C)n(C)n(-c4ccccc4)c3=O)C2=O)cc1 ZINC000100782268 569769828 /nfs/dbraw/zinc/76/98/28/569769828.db2.gz PRTQTVQIMFWNIS-RGEXLXHISA-N 0 2 461.478 2.462 50 10 JECALN COC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC=C1C(=O)NC(=O)N(c2cc(OC)ccc2OC)C1=O ZINC000002448004 554215299 /nfs/dbraw/zinc/21/52/99/554215299.db2.gz LTHPARAGBNYZON-XEYRCQSKSA-N 0 2 492.488 2.026 50 10 JECALN COc1ccc(OC)c(N2C(=O)NC(=O)C(=CNN3CCCC[C@@H]3c3cccnc3)C2=O)c1 ZINC000008740382 554642574 /nfs/dbraw/zinc/64/25/74/554642574.db2.gz JSLJZPVWYNPLOV-HGLWPWQMSA-N 0 2 451.483 2.297 50 10 biogenic JECALN CCc1nnc(NS(=O)(=O)c2ccc(NC=C3C(=O)NC(=O)N(c4ccccc4)C3=O)cc2)s1 ZINC000103877279 569838706 /nfs/dbraw/zinc/83/87/06/569838706.db2.gz JUEHSVKZYVNCMJ-FOWTUZBSSA-N 0 2 498.546 2.480 50 10 JECALN COC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC=C1C(=O)NC(=O)N(c2ccc(OC)cc2)C1=O ZINC000002383683 554176756 /nfs/dbraw/zinc/17/67/56/554176756.db2.gz ATGGLPAUTPUMTD-ITICKHJUSA-N 0 2 462.462 2.017 50 10 JECALN COc1cccc(N2C(=O)NC(=O)C(=Cc3c(CCN(C)C(C)=O)cc4c(c3OC)OCO4)C2=O)c1 ZINC000085893377 569716460 /nfs/dbraw/zinc/71/64/60/569716460.db2.gz MIODINXBXQQPIH-XDHOZWIPSA-N 0 2 495.488 2.120 50 10 biogenic JECALN COc1c2c(cc(CCN(C)C(C)=O)c1/C=C1/C(=O)NC(=O)N(c3ccccc3C)C1=O)OCO2 ZINC000008917852 554813617 /nfs/dbraw/zinc/81/36/17/554813617.db2.gz XHLNFGQJSROEDP-PDGQHHTCSA-N 0 2 479.489 2.420 50 10 biogenic JECALN COc1ccc(OC)c(N2C(=O)NC(=O)C(=CNc3c(C)n(C)n(-c4ccccc4)c3=O)C2=O)c1 ZINC000009318583 555093583 /nfs/dbraw/zinc/09/35/83/555093583.db2.gz YCBDADFDHFNHEK-GHRIWEEISA-N 0 2 477.477 2.080 50 10 JECALN COc1c2c(cc3c1[C@@H](CNC=C1C(=O)[N-]C(=O)N(c4cccc(C)c4)C1=O)[N@H+](C)CC3)OCO2 ZINC000020113151 555651103 /nfs/dbraw/zinc/65/11/03/555651103.db2.gz RNPSCOMLSIOKDR-UWKDKTGGSA-N 0 2 478.505 2.018 50 10 biogenic JECALN COc1c2c(cc3c1[C@@H](CNC=C1C(=O)[N-]C(=O)N(c4cccc(C)c4)C1=O)[N@@H+](C)CC3)OCO2 ZINC000020113151 555651105 /nfs/dbraw/zinc/65/11/05/555651105.db2.gz RNPSCOMLSIOKDR-UWKDKTGGSA-N 0 2 478.505 2.018 50 10 biogenic JECALN O=C1NC(=S)NC(=O)C1=Cc1ccc(-c2ccc(S(=O)(=O)Nc3nccs3)cc2)o1 ZINC000018173455 556298085 /nfs/dbraw/zinc/29/80/85/556298085.db2.gz XALDBMHPCVGKBP-UHFFFAOYSA-N 0 2 460.518 2.118 50 10 JECALN COc1ccc(OC)c(N2C(=O)NC(=O)C(=CNN3CCCC[C@H]3c3cccnc3)C2=O)c1 ZINC000008740383 554642663 /nfs/dbraw/zinc/64/26/63/554642663.db2.gz JSLJZPVWYNPLOV-DNKLCNGGSA-N 0 2 451.483 2.297 50 10 biogenic JECALN COc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(O)cc3)C2=O)cc(I)c1O ZINC000015837698 556021319 /nfs/dbraw/zinc/02/13/19/556021319.db2.gz HHTHESCEGWRIED-WUXMJOGZSA-N 0 2 480.214 2.377 50 10 JECALN COC(=O)C[C@@H](c1cnn(C)c1)c1c(=O)cc(O)c2c(O)c(O)c(-c3ccc(O)c(O)c3)oc1-2 ZINC000096115328 569734543 /nfs/dbraw/zinc/73/45/43/569734543.db2.gz SUHOTZZYAPLJEF-LBPRGKRZSA-N 0 2 468.418 2.417 50 10 biogenic JECALN O=C1NC(=O)N(c2ccc3c(c2)OCO3)C(=O)/C1=C/c1ccc(I)o1 ZINC000001211500 194071403 /nfs/dbraw/zinc/07/14/03/194071403.db2.gz DPPWRHMRFVOYFV-UXBLZVDNSA-N 0 2 452.160 2.279 50 10 JECALN COC(=O)c1ccc(N2NC(=O)/C(=C/c3ccc(-c4ccc5c(c4)C(=O)NC5=O)o3)C2=O)cc1 ZINC000032099542 556416185 /nfs/dbraw/zinc/41/61/85/556416185.db2.gz FLRMEFCLOOEBMI-WQRHYEAKSA-N 0 2 457.398 2.078 50 10 JECALN Cc1[nH]n(-c2ccc(Cl)cc2)c(=O)c1C=Nc1ccc(S(=O)(=O)N(CCO)CCO)cc1 ZINC000101148760 569784615 /nfs/dbraw/zinc/78/46/15/569784615.db2.gz DTXDRCVVDKOKPD-XSFVSMFZSA-N 0 2 478.958 2.034 50 10 JECALN CCOC(=O)c1cc(OCCOC)c(OCCOC)cc1NS(=O)(=O)c1cccc2nonc21 ZINC000008626496 521446009 /nfs/dbraw/zinc/44/60/09/521446009.db2.gz BJZXNWLRWAZGQR-UHFFFAOYSA-N 0 2 495.510 2.251 50 10 JECALN O=C(Cn1cc(/C=C2/C(=O)NC(=O)N(c3ccccc3)C2=O)c2ccccc21)N1CCOCC1 ZINC000009259939 527363867 /nfs/dbraw/zinc/36/38/67/527363867.db2.gz ZEJOGDWSTOPGDV-ZHZULCJRSA-N 0 2 458.474 2.167 50 10 JECALN COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC=C1C(=O)NC(=O)N(c2cccc(OC)c2)C1=O ZINC000002195313 554088967 /nfs/dbraw/zinc/08/89/67/554088967.db2.gz COXPCPFIFVGUGZ-ZPBCLNFZSA-N 0 2 462.462 2.017 50 10 JECALN COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC=C1C(=O)NC(=O)N(c2cc(OC)ccc2OC)C1=O ZINC000002448002 554215287 /nfs/dbraw/zinc/21/52/87/554215287.db2.gz LTHPARAGBNYZON-UMEYKSNOSA-N 0 2 492.488 2.026 50 10 JECALN CC(=O)Nc1ccc(S(=O)(=O)NC2=NC(=O)/C(=C\c3cc([N+](=O)[O-])ccc3O)S2)cc1 ZINC000211002563 569876056 /nfs/dbraw/zinc/87/60/56/569876056.db2.gz KLUQIPJGEVOUGL-CXUHLZMHSA-N 0 2 462.465 2.208 50 10 JECALN CCOc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(OCC(=O)OC)c(OC)c3)C2=O)cc1 ZINC000009310770 194683811 /nfs/dbraw/zinc/68/38/11/194683811.db2.gz PLJTZTNXIPARPS-GZTJUZNOSA-N 0 2 454.435 2.312 50 10 JECALN COC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC=C1C(=O)NC(=O)N(c2cccc(OC)c2)C1=O ZINC000002195319 523591467 /nfs/dbraw/zinc/59/14/67/523591467.db2.gz COXPCPFIFVGUGZ-ITICKHJUSA-N 0 2 462.462 2.017 50 10 JECALN Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC=C3C(=O)NC(=O)N(c4ccccc4)C3=O)cc2)n1 ZINC000013590368 555524866 /nfs/dbraw/zinc/52/48/66/555524866.db2.gz OZAFUTKFCAYQKJ-UYRXBGFRSA-N 0 2 492.517 2.473 50 10 JECALN Cc1ccc(N2C(=O)NC(=O)C(=Cc3cn(CC(=O)N4CCOCC4)c4ccccc34)C2=O)cc1 ZINC000009259908 524926747 /nfs/dbraw/zinc/92/67/47/524926747.db2.gz DSMVZOBEKJQPPA-KGENOOAVSA-N 0 2 472.501 2.475 50 10 JECALN COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC=C1C(=O)NC(=O)N(c2ccc(F)cc2)C1=O ZINC000002392406 554180093 /nfs/dbraw/zinc/18/00/93/554180093.db2.gz NRJCWSNIFQXTOM-WPNIOXTASA-N 0 2 450.426 2.148 50 10 JECALN COC(=O)C[C@H](c1cnn(C)c1)c1c(=O)cc(O)c2c(O)c(O)c(-c3ccc(O)c(O)c3)oc1-2 ZINC000096115327 569734338 /nfs/dbraw/zinc/73/43/38/569734338.db2.gz SUHOTZZYAPLJEF-GFCCVEGCSA-N 0 2 468.418 2.417 50 10 biogenic JECALN COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC=C1C(=O)NC(=O)N(c2ccc(OC)cc2)C1=O ZINC000002383679 554176778 /nfs/dbraw/zinc/17/67/78/554176778.db2.gz ATGGLPAUTPUMTD-ZPBCLNFZSA-N 0 2 462.462 2.017 50 10 JECALN COc1cc(S(=O)(=O)N2CCCCC2)ccc1NC=C1C(=O)NC(=O)N(c2ccccc2)C1=O ZINC000008442820 554592542 /nfs/dbraw/zinc/59/25/42/554592542.db2.gz XANVGENGDJPQIA-OBGWFSINSA-N 0 2 484.534 2.449 50 10 JECALN Cc1[nH]n(-c2ccc(Br)cc2)c(=O)c1C=Nc1ccc(S(=O)(=O)NCCO)cc1 ZINC000101114388 569783481 /nfs/dbraw/zinc/78/34/81/569783481.db2.gz BUYJHNHMLPCOMK-LDADJPATSA-N 0 2 479.356 2.438 50 10 JECALN CCC(=O)N1N=C(c2c(O)[nH]c(=O)n(Cc3ccccc3)c2=O)C[C@H]1c1ccc(N(C)C)cc1 ZINC000101765129 569804057 /nfs/dbraw/zinc/80/40/57/569804057.db2.gz GQTDLUKXUFUTSU-FQEVSTJZSA-N 0 2 461.522 2.444 50 10 JECALN CCC(=O)N1N=C(c2c(=O)[nH]c(=O)n(Cc3ccccc3)c2O)C[C@H]1c1ccc(N(C)C)cc1 ZINC000101765129 569804059 /nfs/dbraw/zinc/80/40/59/569804059.db2.gz GQTDLUKXUFUTSU-FQEVSTJZSA-N 0 2 461.522 2.444 50 10 JECALN O=C1NC(=O)N(c2ccccc2)C(=O)C1=CNc1ccc(S(=O)(=O)N2CCCCC2)cc1 ZINC000103732772 569837555 /nfs/dbraw/zinc/83/75/55/569837555.db2.gz SUSDUUKFIXBCFE-XDJHFCHBSA-N 0 2 454.508 2.440 50 10 JECALN Cc1ccccc1N1C(=O)NC(=O)C(=Cc2cn(CC(=O)N3CCOCC3)c3ccccc23)C1=O ZINC000009260123 194642177 /nfs/dbraw/zinc/64/21/77/194642177.db2.gz OJPVTFNVKDOOJW-XSFVSMFZSA-N 0 2 472.501 2.475 50 10 JECALN COC(=O)c1ccc(Oc2coc3c(ccc([O-])c3C[NH+]3CCN(CCO)CC3)c2=O)cc1 ZINC000020395367 522148939 /nfs/dbraw/zinc/14/89/39/522148939.db2.gz SPVDFCDXYYQCHN-UHFFFAOYSA-N 0 2 454.479 2.187 50 10 JECALN COC(=O)c1ccc(Oc2coc3c(ccc([O-])c3CN3CC[NH+](CCO)CC3)c2=O)cc1 ZINC000020395367 522148943 /nfs/dbraw/zinc/14/89/43/522148943.db2.gz SPVDFCDXYYQCHN-UHFFFAOYSA-N 0 2 454.479 2.187 50 10 JECALN COC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC=C1C(=O)NC(=O)N(c2ccccc2OC)C1=O ZINC000002393768 554180747 /nfs/dbraw/zinc/18/07/47/554180747.db2.gz PYDQFXQMVZWLJO-IYICPGQYSA-N 0 2 462.462 2.017 50 10 JECALN COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC=C1C(=O)NC(=O)N(c2ccccc2OC)C1=O ZINC000002393766 554180778 /nfs/dbraw/zinc/18/07/78/554180778.db2.gz PYDQFXQMVZWLJO-QCUIPMNBSA-N 0 2 462.462 2.017 50 10 JECALN O=C1NC(=O)N(c2ccc(I)cc2)C(=O)C1=CNCc1ccc2c(c1)OCO2 ZINC000002396688 554183057 /nfs/dbraw/zinc/18/30/57/554183057.db2.gz DPMFWPHVOKIIKI-NTEUORMPSA-N 0 2 491.241 2.276 50 10 JECALN Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC=C3C(=O)NC(=O)N(c4ccccc4)C3=O)cc2)n1 ZINC000101350196 569793984 /nfs/dbraw/zinc/79/39/84/569793984.db2.gz OZAFUTKFCAYQKJ-CPNJWEJPSA-N 0 2 492.517 2.473 50 10 JECALN O=C(Cn1cc(/C=C2/C(=O)NC(=O)N(c3ccccc3F)C2=O)c2ccccc21)N1CCOCC1 ZINC000004083539 194376310 /nfs/dbraw/zinc/37/63/10/194376310.db2.gz JYZMQQFMQMOCHV-AQTBWJFISA-N 0 2 476.464 2.306 50 10 JECALN CCOc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C(=O)OC)cc3)C2=O)cc([N+](=O)[O-])c1O ZINC000022239142 555894809 /nfs/dbraw/zinc/89/48/09/555894809.db2.gz CQKUJUDVAYQWFM-RIYZIHGNSA-N 0 2 455.379 2.152 50 10 JECALN CCOc1ccc(N2C(=O)NC(=O)C(=CN[C@@H](Cc3c[nH]c4ccccc34)C(=O)OC)C2=O)cc1 ZINC000101036744 569780301 /nfs/dbraw/zinc/78/03/01/569780301.db2.gz ZYJJPICZPZQJHL-CURYZJDOSA-N 0 2 476.489 2.407 50 10 JECALN COC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC=C1C(=O)NC(=O)N(c2ccc(F)cc2)C1=O ZINC000002392400 554180106 /nfs/dbraw/zinc/18/01/06/554180106.db2.gz NRJCWSNIFQXTOM-XYSGSMRZSA-N 0 2 450.426 2.148 50 10 JECALN CCc1nnc(NS(=O)(=O)c2ccc(NC=C3C(=O)NC(=O)N(c4ccccc4)C3=O)cc2)s1 ZINC000008424757 554579796 /nfs/dbraw/zinc/57/97/96/554579796.db2.gz JUEHSVKZYVNCMJ-VBKFSLOCSA-N 0 2 498.546 2.480 50 10 JECALN O=C(c1ccc(NC=C2C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc1)N1CCOCC1 ZINC000015930924 556070476 /nfs/dbraw/zinc/07/04/76/556070476.db2.gz XUHLZOXLTUSAPX-AQTBWJFISA-N 0 2 454.870 2.391 50 10 JECALN CCOc1ccccc1N1C(=O)NC(=O)C(=CNc2c(C)n(C)n(-c3ccccc3)c2=O)C1=O ZINC000100771370 569769380 /nfs/dbraw/zinc/76/93/80/569769380.db2.gz NPWSWQCSIQQZGY-SAPNQHFASA-N 0 2 461.478 2.462 50 10 JECALN CCC(=O)N1N=C(c2c(O)[nH]c(=O)n(Cc3ccccc3)c2=O)C[C@@H]1c1ccc(N(C)C)cc1 ZINC000101765131 569804072 /nfs/dbraw/zinc/80/40/72/569804072.db2.gz GQTDLUKXUFUTSU-HXUWFJFHSA-N 0 2 461.522 2.444 50 10 JECALN CCC(=O)N1N=C(c2c(=O)[nH]c(=O)n(Cc3ccccc3)c2O)C[C@@H]1c1ccc(N(C)C)cc1 ZINC000101765131 569804074 /nfs/dbraw/zinc/80/40/74/569804074.db2.gz GQTDLUKXUFUTSU-HXUWFJFHSA-N 0 2 461.522 2.444 50 10 JECALN