smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc2c(c1)S[C@@H](c1ccc(OC)c(C)c1)CCN2Cc1[nH]cc[nH+]1 ZINC000299781086 206189899 /nfs/dbraw/zinc/18/98/99/206189899.db2.gz LGFGIFBDKWDOLJ-HXUWFJFHSA-N 1 2 395.528 4.979 50 10 GJCALO CC[N@@H+]1CCc2c(sc3c2C(=O)N[C@@H](c2cc(Cl)cc(Cl)c2O)N3)C1 ZINC000004556423 570883098 /nfs/dbraw/zinc/88/30/98/570883098.db2.gz KFXLEDWFTFXUQB-OAHLLOKOSA-N 1 2 398.315 4.567 50 10 GJCALO CC[N@H+]1CCc2c(sc3c2C(=O)N[C@@H](c2cc(Cl)cc(Cl)c2O)N3)C1 ZINC000004556423 570883100 /nfs/dbraw/zinc/88/31/00/570883100.db2.gz KFXLEDWFTFXUQB-OAHLLOKOSA-N 1 2 398.315 4.567 50 10 GJCALO CCC[N@@H+](Cc1cc(Br)cc(Br)c1O)CC1CC1 ZINC000019633035 571022294 /nfs/dbraw/zinc/02/22/94/571022294.db2.gz LVRNKYAWQONPQX-UHFFFAOYSA-N 1 2 377.120 4.539 50 10 GJCALO CCC[N@H+](Cc1cc(Br)cc(Br)c1O)CC1CC1 ZINC000019633035 571022295 /nfs/dbraw/zinc/02/22/95/571022295.db2.gz LVRNKYAWQONPQX-UHFFFAOYSA-N 1 2 377.120 4.539 50 10 GJCALO Oc1ccc(Cl)cc1[C@@H](Nc1cccc[nH+]1)c1ccc2cccnc2c1O ZINC000036245357 570580514 /nfs/dbraw/zinc/58/05/14/570580514.db2.gz NLTGNERBKOJUKG-FQEVSTJZSA-N 1 2 377.831 4.896 50 10 GJCALO Cc1ccc(O)c(C[N@@H+]2CCCn3cccc3[C@@H]2c2cc(F)c(F)cc2F)c1 ZINC000037522694 571024054 /nfs/dbraw/zinc/02/40/54/571024054.db2.gz HIPSMMLXWSITPY-QFIPXVFZSA-N 1 2 386.417 4.915 50 10 GJCALO Cc1ccc(O)c(C[N@H+]2CCCn3cccc3[C@@H]2c2cc(F)c(F)cc2F)c1 ZINC000037522694 571024055 /nfs/dbraw/zinc/02/40/55/571024055.db2.gz HIPSMMLXWSITPY-QFIPXVFZSA-N 1 2 386.417 4.915 50 10 GJCALO CCOc1cc([C@H](Nc2cccc[nH+]2)c2ccc3cccnc3c2O)ccc1O ZINC000019842992 520781096 /nfs/dbraw/zinc/78/10/96/520781096.db2.gz HTVCMQHJWJYEJU-NRFANRHFSA-N 1 2 387.439 4.641 50 10 GJCALO Oc1c([C@@H](c2ccc(Cl)cc2Cl)[NH+]2CCOCC2)ccc2cccnc21 ZINC000021486248 570291575 /nfs/dbraw/zinc/29/15/75/570291575.db2.gz BMBNTQYGBGSDPL-LJQANCHMSA-N 1 2 389.282 4.669 50 10 GJCALO C[C@H]1C(=O)[C@@H](C)[C@H](c2cc(Cl)ccc2O)[NH2+][C@H]1c1cc(Cl)ccc1O ZINC000015962808 210179171 /nfs/dbraw/zinc/17/91/71/210179171.db2.gz YBLSMVRDZNJMBC-AYBUMKCRSA-N 1 2 380.271 4.632 50 10 GJCALO Oc1ccc[nH+]c1N[C@@H](c1ccc(Cl)cc1)c1ccc2cccnc2c1O ZINC000049757089 205130471 /nfs/dbraw/zinc/13/04/71/205130471.db2.gz KKYHNYRUBSYTCZ-SFHVURJKSA-N 1 2 377.831 4.896 50 10 in-vitro GJCALO Cc1ccc2ccc([C@H](Nc3cccc[nH+]3)c3ccc4c(c3)OCO4)c(O)c2n1 ZINC000018190334 570951197 /nfs/dbraw/zinc/95/11/97/570951197.db2.gz SLGDNPHLIHHAMH-OAQYLSRUSA-N 1 2 385.423 4.574 50 10 GJCALO COc1ccc(-n2c[nH+]c3cc(NCc4ccc(OC)c(OC)c4)ccc32)cc1 ZINC000001250392 570259673 /nfs/dbraw/zinc/25/96/73/570259673.db2.gz FLPMDKMKNCSOHN-UHFFFAOYSA-N 1 2 389.455 4.663 50 10 GJCALO Cc1ccc2ccc([C@H](Nc3cccc[nH+]3)c3cccc([N+](=O)[O-])c3)c(O)c2n1 ZINC000004755286 570403242 /nfs/dbraw/zinc/40/32/42/570403242.db2.gz HXCJXMCLDZTEQI-HXUWFJFHSA-N 1 2 386.411 4.754 50 10 GJCALO Cc1ccc2ccc([C@H](Nc3cccc[nH+]3)c3ccc(N(C)C)cc3)c(O)c2n1 ZINC000001168763 209310688 /nfs/dbraw/zinc/31/06/88/209310688.db2.gz RESWIUWBKBPTTM-JOCHJYFZSA-N 1 2 384.483 4.911 50 10 GJCALO COc1ccccc1-n1c[nH+]c2cc(NCc3cccc(OC)c3OC)ccc21 ZINC000001097765 209299882 /nfs/dbraw/zinc/29/98/82/209299882.db2.gz GMKAVLSLSWZDGK-UHFFFAOYSA-N 1 2 389.455 4.663 50 10 GJCALO C[N@H+](Cc1ccccc1)Cc1cc(Br)cc(Br)c1O ZINC000023281984 570353628 /nfs/dbraw/zinc/35/36/28/570353628.db2.gz ANCCKQJNAMPMHL-UHFFFAOYSA-N 1 2 385.099 4.549 50 10 GJCALO C[N@@H+](Cc1ccccc1)Cc1cc(Br)cc(Br)c1O ZINC000023281984 570353630 /nfs/dbraw/zinc/35/36/30/570353630.db2.gz ANCCKQJNAMPMHL-UHFFFAOYSA-N 1 2 385.099 4.549 50 10 GJCALO Cc1ccc2ccc([C@H](Nc3cccc[nH+]3)c3ccccc3[N+](=O)[O-])c(O)c2n1 ZINC000004151015 204028768 /nfs/dbraw/zinc/02/87/68/204028768.db2.gz NGFANJMUYJCQEL-OAQYLSRUSA-N 1 2 386.411 4.754 50 10 GJCALO O=c1oc2c(ccc(O)c2C[NH+]2CCCCC2)cc1-c1nc2ccccc2s1 ZINC000000941142 570731698 /nfs/dbraw/zinc/73/16/98/570731698.db2.gz WAIRTCPWJZEOEL-UHFFFAOYSA-N 1 2 392.480 4.761 50 10 biogenic GJCALO Cc1ccc2ccc([C@@H](Nc3cccc[nH+]3)c3ccc4c(c3)OCO4)c(O)c2n1 ZINC000018190332 210215878 /nfs/dbraw/zinc/21/58/78/210215878.db2.gz SLGDNPHLIHHAMH-NRFANRHFSA-N 1 2 385.423 4.574 50 10 GJCALO Cc1c2ccc(O)c(C[N@H+]3CCC[C@H](C)C3)c2oc(=O)c1Cc1ccccc1 ZINC000001256337 570259661 /nfs/dbraw/zinc/25/96/61/570259661.db2.gz BHJNDUBILNOCKM-INIZCTEOSA-N 1 2 377.484 4.630 50 10 GJCALO Cc1c2ccc(O)c(C[N@@H+]3CCC[C@H](C)C3)c2oc(=O)c1Cc1ccccc1 ZINC000001256337 570259664 /nfs/dbraw/zinc/25/96/64/570259664.db2.gz BHJNDUBILNOCKM-INIZCTEOSA-N 1 2 377.484 4.630 50 10 GJCALO Oc1c([C@H](c2ccc(Cl)cc2Cl)[NH+]2CCOCC2)ccc2cccnc21 ZINC000021486246 210383051 /nfs/dbraw/zinc/38/30/51/210383051.db2.gz BMBNTQYGBGSDPL-IBGZPJMESA-N 1 2 389.282 4.669 50 10 GJCALO Cc1[nH+]c2cc(NCc3cc([N+](=O)[O-])ccc3O)ccc2n1Cc1ccccc1 ZINC000169364949 570780982 /nfs/dbraw/zinc/78/09/82/570780982.db2.gz HSCUDSYIDYCLPT-UHFFFAOYSA-N 1 2 388.427 4.619 50 10 GJCALO COc1ccc(-n2c[nH+]c3cc(NCc4cccc(OC)c4OC)ccc32)cc1 ZINC000000862246 209273401 /nfs/dbraw/zinc/27/34/01/209273401.db2.gz DGGFGNOCHBWENN-UHFFFAOYSA-N 1 2 389.455 4.663 50 10 GJCALO Cc1cc(/C=C2/C(=O)N(c3ccccc3)N=C2C)c(C)n1-c1ccc([NH+](C)C)cc1 ZINC000013119748 210052018 /nfs/dbraw/zinc/05/20/18/210052018.db2.gz NJSWJFJLQVKKQT-LFVJCYFKSA-N 1 2 398.510 4.966 50 10 GJCALO COc1ccc([C@H](Nc2cccc[nH+]2)c2ccc3cccnc3c2O)cc1OC ZINC000004139996 570359498 /nfs/dbraw/zinc/35/94/98/570359498.db2.gz KVIWTXYWCVKZLF-NRFANRHFSA-N 1 2 387.439 4.554 50 10 GJCALO Cc1ccc2ccc([C@@H](Nc3cccc[nH+]3)c3ccc([N+](=O)[O-])cc3)c(O)c2n1 ZINC000004755409 570540147 /nfs/dbraw/zinc/54/01/47/570540147.db2.gz RPNDUXSAUMEQGW-FQEVSTJZSA-N 1 2 386.411 4.754 50 10 GJCALO COc1cccc(-n2c(C)cc(C(=O)Nc3ccccc3-n3cc[nH+]c3)c2C)c1 ZINC000095953871 222364548 /nfs/dbraw/zinc/36/45/48/222364548.db2.gz GAQOXAAUTVDCPB-UHFFFAOYSA-N 1 2 386.455 4.541 50 10 GJCALO Cc1ccc2ccc([C@@H](Nc3cccc[nH+]3)c3cccc([N+](=O)[O-])c3)c(O)c2n1 ZINC000004755287 570403348 /nfs/dbraw/zinc/40/33/48/570403348.db2.gz HXCJXMCLDZTEQI-FQEVSTJZSA-N 1 2 386.411 4.754 50 10 GJCALO COc1ccc(-c2c(C)c3ccc(O)c(C[N@@H+]4CCC[C@@H](C)C4)c3oc2=O)cc1 ZINC000004340386 212146001 /nfs/dbraw/zinc/14/60/01/212146001.db2.gz BRLFVADWFABQPW-OAHLLOKOSA-N 1 2 393.483 4.715 50 10 GJCALO COc1ccc(-c2c(C)c3ccc(O)c(C[N@H+]4CCC[C@@H](C)C4)c3oc2=O)cc1 ZINC000004340386 212146004 /nfs/dbraw/zinc/14/60/04/212146004.db2.gz BRLFVADWFABQPW-OAHLLOKOSA-N 1 2 393.483 4.715 50 10 GJCALO O=C1/C(=C\c2ccc(Cl)cc2Cl)SC(=S)N1CNc1cccc[nH+]1 ZINC000334161158 212108226 /nfs/dbraw/zinc/10/82/26/212108226.db2.gz VEXWMDPRPQVWBP-NTUHNPAUSA-N 1 2 396.324 4.659 50 10 GJCALO C[N@H+](CCc1ccccc1)Cc1cc(Br)cc(Br)c1O ZINC000019632884 207143711 /nfs/dbraw/zinc/14/37/11/207143711.db2.gz XWYFVCGRTPSVBR-UHFFFAOYSA-N 1 2 399.126 4.592 50 10 GJCALO C[N@@H+](CCc1ccccc1)Cc1cc(Br)cc(Br)c1O ZINC000019632884 207143713 /nfs/dbraw/zinc/14/37/13/207143713.db2.gz XWYFVCGRTPSVBR-UHFFFAOYSA-N 1 2 399.126 4.592 50 10 GJCALO Cc1cc2oc(=O)c(Cc3ccccc3)c(C)c2c(O)c1C[NH+]1CCCCC1 ZINC000020403906 570254430 /nfs/dbraw/zinc/25/44/30/570254430.db2.gz LAPDGWRYHWOVHK-UHFFFAOYSA-N 1 2 377.484 4.692 50 10 GJCALO COC(=O)c1ccc([C@@H](Nc2cccc[nH+]2)c2ccc3ccc(C)nc3c2O)cc1 ZINC000005101943 570429128 /nfs/dbraw/zinc/42/91/28/570429128.db2.gz HTEJFRYLADFIPX-OAQYLSRUSA-N 1 2 399.450 4.632 50 10 GJCALO CC1=NN(c2cccc(Cl)c2)C(=O)C1=C[NH2+]Nc1cccc2ccccc21 ZINC000101112532 570814131 /nfs/dbraw/zinc/81/41/31/570814131.db2.gz PEYWEOMBTUJZIK-CPNJWEJPSA-N 1 2 376.847 4.716 50 10 GJCALO Cc1ccc2ccc([C@@H](Nc3cccc[nH+]3)c3ccc(N(C)C)cc3)c(O)c2n1 ZINC000001168764 206363115 /nfs/dbraw/zinc/36/31/15/206363115.db2.gz RESWIUWBKBPTTM-QFIPXVFZSA-N 1 2 384.483 4.911 50 10 GJCALO COc1ccc2c(c1)S[C@H](c1ccc(OC)c(C)c1)CCN2Cc1[nH]cc[nH+]1 ZINC000299781064 570895298 /nfs/dbraw/zinc/89/52/98/570895298.db2.gz LGFGIFBDKWDOLJ-FQEVSTJZSA-N 1 2 395.528 4.979 50 10 GJCALO Cc1ccc(O)c(C[N@@H+]2CCCn3cccc3[C@H]2c2cc(F)c(F)cc2F)c1 ZINC000037522695 571024077 /nfs/dbraw/zinc/02/40/77/571024077.db2.gz HIPSMMLXWSITPY-JOCHJYFZSA-N 1 2 386.417 4.915 50 10 GJCALO Cc1ccc(O)c(C[N@H+]2CCCn3cccc3[C@H]2c2cc(F)c(F)cc2F)c1 ZINC000037522695 571024078 /nfs/dbraw/zinc/02/40/78/571024078.db2.gz HIPSMMLXWSITPY-JOCHJYFZSA-N 1 2 386.417 4.915 50 10 GJCALO COc1ccc(-c2c(C)c3ccc(O)c(C[N@@H+]4CCC[C@H](C)C4)c3oc2=O)cc1 ZINC000004340382 206293701 /nfs/dbraw/zinc/29/37/01/206293701.db2.gz BRLFVADWFABQPW-HNNXBMFYSA-N 1 2 393.483 4.715 50 10 GJCALO COc1ccc(-c2c(C)c3ccc(O)c(C[N@H+]4CCC[C@H](C)C4)c3oc2=O)cc1 ZINC000004340382 206293704 /nfs/dbraw/zinc/29/37/04/206293704.db2.gz BRLFVADWFABQPW-HNNXBMFYSA-N 1 2 393.483 4.715 50 10 GJCALO COc1cc([N+](=O)[O-])cc(C[N@H+](CCc2ccccc2)Cc2ccccc2)c1O ZINC000000759077 206319890 /nfs/dbraw/zinc/31/98/90/206319890.db2.gz OCCXKQWISOKWDY-UHFFFAOYSA-N 1 2 392.455 4.554 50 10 GJCALO COc1cc([N+](=O)[O-])cc(C[N@@H+](CCc2ccccc2)Cc2ccccc2)c1O ZINC000000759077 206319895 /nfs/dbraw/zinc/31/98/95/206319895.db2.gz OCCXKQWISOKWDY-UHFFFAOYSA-N 1 2 392.455 4.554 50 10 GJCALO COc1ccc2c(c1)S[C@H](c1ccc(F)cc1F)CCN2Cc1[nH]cc[nH+]1 ZINC000012245889 221173403 /nfs/dbraw/zinc/17/34/03/221173403.db2.gz JKBQJZMKWNGEIZ-SFHVURJKSA-N 1 2 387.455 4.940 50 10 GJCALO Brc1ccc2[nH+]c(-c3ccco3)c(Nc3ccc4c(c3)OCO4)n2c1 ZINC000004597426 570628481 /nfs/dbraw/zinc/62/84/81/570628481.db2.gz VMYPNMNWLWORAS-UHFFFAOYSA-N 1 2 398.216 4.829 50 10 GJCALO CC1CC[NH+](Cc2c(O)c(C(=O)NCc3ccccc3)cc3ccccc32)CC1 ZINC000006053119 570229469 /nfs/dbraw/zinc/22/94/69/570229469.db2.gz GAIVGOMFZMDIOQ-UHFFFAOYSA-N 1 2 388.511 4.707 50 10 GJCALO Oc1ccc(Cl)cc1C[N@@H+]1CCOc2c(O)cc(-c3cccs3)cc2C1 ZINC000012190846 221165432 /nfs/dbraw/zinc/16/54/32/221165432.db2.gz UVQUDMLRMNJVSI-UHFFFAOYSA-N 1 2 387.888 4.874 50 10 GJCALO Oc1ccc(Cl)cc1C[N@H+]1CCOc2c(O)cc(-c3cccs3)cc2C1 ZINC000012190846 221165434 /nfs/dbraw/zinc/16/54/34/221165434.db2.gz UVQUDMLRMNJVSI-UHFFFAOYSA-N 1 2 387.888 4.874 50 10 GJCALO Cc1ccc2ccc([C@@H](Nc3cccc[nH+]3)c3ccccc3[N+](=O)[O-])c(O)c2n1 ZINC000006614237 570484805 /nfs/dbraw/zinc/48/48/05/570484805.db2.gz NGFANJMUYJCQEL-NRFANRHFSA-N 1 2 386.411 4.754 50 10 GJCALO Oc1ccc(Cl)cc1[C@H](Nc1cccc[nH+]1)c1ccc2cccnc2c1O ZINC000036245359 570580310 /nfs/dbraw/zinc/58/03/10/570580310.db2.gz NLTGNERBKOJUKG-HXUWFJFHSA-N 1 2 377.831 4.896 50 10 GJCALO CC[NH+](CC)Cc1c(O)ccc2cc(-c3nc4ccccc4s3)c(=O)oc21 ZINC000001168240 206291360 /nfs/dbraw/zinc/29/13/60/206291360.db2.gz GFQUYBNUNMCHCH-UHFFFAOYSA-N 1 2 380.469 4.617 50 10 biogenic GJCALO C[C@H]1C(=O)[C@@H](C)[C@@H](c2cc(Cl)ccc2O)[NH2+][C@H]1c1cc(Cl)ccc1O ZINC000015962804 207069712 /nfs/dbraw/zinc/06/97/12/207069712.db2.gz YBLSMVRDZNJMBC-MOGXELDJSA-N 1 2 380.271 4.632 50 10 GJCALO COc1ccc([C@@H](Nc2cccc[nH+]2)c2ccc3cccnc3c2O)cc1OC ZINC000004139997 570359371 /nfs/dbraw/zinc/35/93/71/570359371.db2.gz KVIWTXYWCVKZLF-OAQYLSRUSA-N 1 2 387.439 4.554 50 10 GJCALO Cc1cc2oc(=O)c(Cc3ccccc3)c(C)c2c(O)c1C[N@H+]1CCC[C@@H](C)C1 ZINC000020290767 207187126 /nfs/dbraw/zinc/18/71/26/207187126.db2.gz ICMSVXKABUIKEH-MRXNPFEDSA-N 1 2 391.511 4.938 50 10 GJCALO Cc1cc2oc(=O)c(Cc3ccccc3)c(C)c2c(O)c1C[N@@H+]1CCC[C@@H](C)C1 ZINC000020290767 207187130 /nfs/dbraw/zinc/18/71/30/207187130.db2.gz ICMSVXKABUIKEH-MRXNPFEDSA-N 1 2 391.511 4.938 50 10 GJCALO COc1ccc(-c2c(C)c3ccc(O)c(C[NH+]4CCC(C)CC4)c3oc2=O)cc1 ZINC000004340396 206293478 /nfs/dbraw/zinc/29/34/78/206293478.db2.gz PXXXRXYJIOXEIY-UHFFFAOYSA-N 1 2 393.483 4.715 50 10 GJCALO COc1ccc2c(c1)S[C@@H](c1ccc(F)cc1F)CCN2Cc1[nH]cc[nH+]1 ZINC000012245890 221172764 /nfs/dbraw/zinc/17/27/64/221172764.db2.gz JKBQJZMKWNGEIZ-GOSISDBHSA-N 1 2 387.455 4.940 50 10 GJCALO C[C@H]1C(=O)[C@@H](C)[C@@H](c2cc(Cl)ccc2O)[NH2+][C@@H]1c1cc(Cl)ccc1O ZINC000034859715 221806310 /nfs/dbraw/zinc/80/63/10/221806310.db2.gz YBLSMVRDZNJMBC-JXDQDEQISA-N 1 2 380.271 4.632 50 10 GJCALO CCOc1cc([C@@H](Nc2cccc[nH+]2)c2ccc3cccnc3c2O)ccc1O ZINC000019842991 520771937 /nfs/dbraw/zinc/77/19/37/520771937.db2.gz HTVCMQHJWJYEJU-OAQYLSRUSA-N 1 2 387.439 4.641 50 10 GJCALO Cc1c2ccc(O)c(C[N@H+]3CCC[C@@H](C)C3)c2oc(=O)c1Cc1ccccc1 ZINC000001256335 212232327 /nfs/dbraw/zinc/23/23/27/212232327.db2.gz BHJNDUBILNOCKM-MRXNPFEDSA-N 1 2 377.484 4.630 50 10 GJCALO Cc1c2ccc(O)c(C[N@@H+]3CCC[C@@H](C)C3)c2oc(=O)c1Cc1ccccc1 ZINC000001256335 212232330 /nfs/dbraw/zinc/23/23/30/212232330.db2.gz BHJNDUBILNOCKM-MRXNPFEDSA-N 1 2 377.484 4.630 50 10 GJCALO Cc1cc2oc(=O)c(Cc3ccccc3)c(C)c2c(O)c1C[N@H+]1CCC[C@H](C)C1 ZINC000020290769 570251887 /nfs/dbraw/zinc/25/18/87/570251887.db2.gz ICMSVXKABUIKEH-INIZCTEOSA-N 1 2 391.511 4.938 50 10 GJCALO Cc1cc2oc(=O)c(Cc3ccccc3)c(C)c2c(O)c1C[N@@H+]1CCC[C@H](C)C1 ZINC000020290769 570251890 /nfs/dbraw/zinc/25/18/90/570251890.db2.gz ICMSVXKABUIKEH-INIZCTEOSA-N 1 2 391.511 4.938 50 10 GJCALO CCn1cc[nH+]c1-c1cccc(NC(=O)c2cc(C)n(-c3ccccn3)c2C)c1 ZINC000130902723 570464673 /nfs/dbraw/zinc/46/46/73/570464673.db2.gz BBZIWIIXKABYQJ-UHFFFAOYSA-N 1 2 385.471 4.625 50 10 GJCALO CC[N@H+](Cc1ccccc1)Cc1cc(Br)cc(Br)c1O ZINC000019635168 571022339 /nfs/dbraw/zinc/02/23/39/571022339.db2.gz YZHMVXLCUILPKN-UHFFFAOYSA-N 1 2 399.126 4.939 50 10 GJCALO CC[N@@H+](Cc1ccccc1)Cc1cc(Br)cc(Br)c1O ZINC000019635168 571022340 /nfs/dbraw/zinc/02/23/40/571022340.db2.gz YZHMVXLCUILPKN-UHFFFAOYSA-N 1 2 399.126 4.939 50 10 GJCALO Cc1cc(/C=C2\C(=O)N(c3ccccc3)N=C2C)c(C)n1-c1ccc([NH+](C)C)cc1 ZINC000004499405 570379327 /nfs/dbraw/zinc/37/93/27/570379327.db2.gz NJSWJFJLQVKKQT-JLPGSUDCSA-N 1 2 398.510 4.966 50 10 GJCALO COC(=O)c1ccc([C@H](Nc2cccc[nH+]2)c2ccc3ccc(C)nc3c2O)cc1 ZINC000005101945 570429132 /nfs/dbraw/zinc/42/91/32/570429132.db2.gz HTEJFRYLADFIPX-NRFANRHFSA-N 1 2 399.450 4.632 50 10 GJCALO Cc1ccc2ccc([C@H](Nc3cccc[nH+]3)c3ccc([N+](=O)[O-])cc3)c(O)c2n1 ZINC000004755407 570539901 /nfs/dbraw/zinc/53/99/01/570539901.db2.gz RPNDUXSAUMEQGW-HXUWFJFHSA-N 1 2 386.411 4.754 50 10 GJCALO CC[N@@H+]1CCc2c(sc3c2C(=O)N[C@H](c2cc(Cl)cc(Cl)c2O)N3)C1 ZINC000004556422 570882958 /nfs/dbraw/zinc/88/29/58/570882958.db2.gz KFXLEDWFTFXUQB-HNNXBMFYSA-N 1 2 398.315 4.567 50 10 GJCALO CC[N@H+]1CCc2c(sc3c2C(=O)N[C@H](c2cc(Cl)cc(Cl)c2O)N3)C1 ZINC000004556422 570882959 /nfs/dbraw/zinc/88/29/59/570882959.db2.gz KFXLEDWFTFXUQB-HNNXBMFYSA-N 1 2 398.315 4.567 50 10 GJCALO