smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCN(Cc1[nH+]ccn1C)C(=O)c1ccc2cc[nH]c2c1 ZINC000218205585 189714020 /nfs/dbraw/zinc/71/40/20/189714020.db2.gz NOSQQFAODUQISU-UHFFFAOYSA-N 1 2 282.347 2.564 50 70 CFIALO CC[C@H](NC(=O)CCC(F)(F)F)c1[nH]cc(C)[nH+]1 ZINC000217081929 413063899 /nfs/dbraw/zinc/06/38/99/413063899.db2.gz GRSIYQDRGQXNJG-QMMMGPOBSA-N 1 2 263.263 2.628 50 70 CFIALO CC[C@H](NC(=O)c1cc(C)oc1C)c1[nH]cc(C)[nH+]1 ZINC000217638950 382787226 /nfs/dbraw/zinc/78/72/26/382787226.db2.gz RPQYFIFUYKQIIZ-LBPRGKRZSA-N 1 2 261.325 2.809 50 70 CFIALO O=C(NCc1[nH]cc[nH+]1)C1(c2cccs2)CCCCC1 ZINC000159862776 348015005 /nfs/dbraw/zinc/01/50/05/348015005.db2.gz RNXMPOSZLKYHNT-UHFFFAOYSA-N 1 2 289.404 2.990 50 70 CFIALO Cc1cccc(C(=O)N[C@H](c2[nH+]ccn2C)C(C)C)c1O ZINC000218465131 382790363 /nfs/dbraw/zinc/79/03/63/382790363.db2.gz RHABGNALFAGAOC-ZDUSSCGKSA-N 1 2 287.363 2.561 50 70 CFIALO O=C(Nc1cccs1)N[C@H]1CCN(c2cccc[nH+]2)C1 ZINC000218100612 382789606 /nfs/dbraw/zinc/78/96/06/382789606.db2.gz VCLZRCJILZBHTR-NSHDSACASA-N 1 2 288.376 2.544 50 70 CFIALO Cc1occc1C(=O)NC[C@@H]1CCCN(c2cccc[nH+]2)C1 ZINC000218652907 393758611 /nfs/dbraw/zinc/75/86/11/393758611.db2.gz CJNNVETUELDZRQ-AWEZNQCLSA-N 1 2 299.374 2.629 50 70 CFIALO Cc1cc(C)c(CNC(=O)CSc2ccncc2)c[nH+]1 ZINC000218377248 382790066 /nfs/dbraw/zinc/79/00/66/382790066.db2.gz JQJBTGQTOWLWSL-UHFFFAOYSA-N 1 2 287.388 2.502 50 70 CFIALO COc1ccc(F)cc1C(=O)NCc1c[nH+]c(C)cc1C ZINC000218737229 382790726 /nfs/dbraw/zinc/79/07/26/382790726.db2.gz BQYSLVKAQWMLPX-UHFFFAOYSA-N 1 2 288.322 2.776 50 70 CFIALO C[C@H](CNC(=O)CCCCc1ccccc1)n1cc[nH+]c1 ZINC000218020487 382788715 /nfs/dbraw/zinc/78/87/15/382788715.db2.gz GRWHTTFQHFDZLA-OAHLLOKOSA-N 1 2 285.391 2.973 50 70 CFIALO CC(C)[C@H](NC(=O)Cc1ccsc1)c1[nH+]ccn1C ZINC000218655425 382790582 /nfs/dbraw/zinc/79/05/82/382790582.db2.gz TXBMJHPFZZCALI-ZDUSSCGKSA-N 1 2 277.393 2.538 50 70 CFIALO CC(C)[C@@H](NC(=O)Cc1ccsc1)c1[nH+]ccn1C ZINC000218655356 382790533 /nfs/dbraw/zinc/79/05/33/382790533.db2.gz TXBMJHPFZZCALI-CYBMUJFWSA-N 1 2 277.393 2.538 50 70 CFIALO Cc1[nH+]c[nH]c1CNC(=O)c1cc2ccccc2s1 ZINC000218777039 382790680 /nfs/dbraw/zinc/79/06/80/382790680.db2.gz YPEFZGRIAJEMLU-UHFFFAOYSA-N 1 2 271.345 2.863 50 70 CFIALO Cc1c[nH]c([C@H](C)NC(=O)c2cc3ccccc3n2C)[nH+]1 ZINC000218386584 382790378 /nfs/dbraw/zinc/79/03/78/382790378.db2.gz GLYZRHUSIGZLJH-NSHDSACASA-N 1 2 282.347 2.701 50 70 CFIALO CCc1nccc(C[N@@H+]2CCN(C)[C@@H](c3ccccc3)C2)n1 ZINC000217446765 382786991 /nfs/dbraw/zinc/78/69/91/382786991.db2.gz OBKXHQJKOIZEBV-QGZVFWFLSA-N 1 2 296.418 2.528 50 70 CFIALO CCc1nccc(C[N@H+]2CCN(C)[C@@H](c3ccccc3)C2)n1 ZINC000217446765 382786993 /nfs/dbraw/zinc/78/69/93/382786993.db2.gz OBKXHQJKOIZEBV-QGZVFWFLSA-N 1 2 296.418 2.528 50 70 CFIALO Cc1cccc(C(=O)N[C@@H](c2[nH+]ccn2C)C(C)C)c1O ZINC000218465064 382790302 /nfs/dbraw/zinc/79/03/02/382790302.db2.gz RHABGNALFAGAOC-CYBMUJFWSA-N 1 2 287.363 2.561 50 70 CFIALO CC[C@@H](NC(=O)c1cc(C)oc1C)c1[nH]cc(C)[nH+]1 ZINC000217638865 382787639 /nfs/dbraw/zinc/78/76/39/382787639.db2.gz RPQYFIFUYKQIIZ-GFCCVEGCSA-N 1 2 261.325 2.809 50 70 CFIALO Cc1c[nH]c([C@@H](C)NC(=O)c2cc3ccccc3n2C)[nH+]1 ZINC000218386530 382790266 /nfs/dbraw/zinc/79/02/66/382790266.db2.gz GLYZRHUSIGZLJH-LLVKDONJSA-N 1 2 282.347 2.701 50 70 CFIALO CC(C)c1nc(N2CCCC(C)(C)C2)nc(N(C)C)[nH+]1 ZINC000159728304 378728013 /nfs/dbraw/zinc/72/80/13/378728013.db2.gz FZYQQDRFWAKXEA-UHFFFAOYSA-N 1 2 277.416 2.687 50 70 CFIALO CC(C)c1nc(N(C)C)nc(N2CCCC(C)(C)C2)[nH+]1 ZINC000159728304 378728017 /nfs/dbraw/zinc/72/80/17/378728017.db2.gz FZYQQDRFWAKXEA-UHFFFAOYSA-N 1 2 277.416 2.687 50 70 CFIALO CC[C@@H](NC(=O)CCC(F)(F)F)c1[nH]cc(C)[nH+]1 ZINC000217081895 413064134 /nfs/dbraw/zinc/06/41/34/413064134.db2.gz GRSIYQDRGQXNJG-MRVPVSSYSA-N 1 2 263.263 2.628 50 70 CFIALO Cc1occc1C(=O)NC[C@H]1CCCN(c2cccc[nH+]2)C1 ZINC000218652986 393758531 /nfs/dbraw/zinc/75/85/31/393758531.db2.gz CJNNVETUELDZRQ-CQSZACIVSA-N 1 2 299.374 2.629 50 70 CFIALO Cc1[nH]c2ccccc2c(=O)c1CNc1cccc[nH+]1 ZINC000217431381 382786423 /nfs/dbraw/zinc/78/64/23/382786423.db2.gz QUTWHLXAUALMLV-UHFFFAOYSA-N 1 2 265.316 2.844 50 70 CFIALO Cc1cc(C)c(CNC(=O)c2cc(C)c(O)c(C)c2)c[nH+]1 ZINC000218300656 382790048 /nfs/dbraw/zinc/79/00/48/382790048.db2.gz XWLXHWUFUNHDLS-UHFFFAOYSA-N 1 2 284.359 2.951 50 70 CFIALO CCCn1cc[nH+]c1CNC(=O)c1ccc(CSC)o1 ZINC000218737004 382790685 /nfs/dbraw/zinc/79/06/85/382790685.db2.gz OLAIUOSNNGUYRX-UHFFFAOYSA-N 1 2 293.392 2.679 50 70 CFIALO O=C(Nc1cccs1)N[C@@H]1CCN(c2cccc[nH+]2)C1 ZINC000218100698 256786343 /nfs/dbraw/zinc/78/63/43/256786343.db2.gz VCLZRCJILZBHTR-LLVKDONJSA-N 1 2 288.376 2.544 50 70 CFIALO Cc1c[nH]c([C@H](C)NC(=O)c2ccc(OC(F)F)cc2)[nH+]1 ZINC000218638720 393758195 /nfs/dbraw/zinc/75/81/95/393758195.db2.gz VHHXPKMFPUSHJG-VIFPVBQESA-N 1 2 295.289 2.811 50 70 CFIALO CCCn1cc[nH+]c1CNC(=O)c1ccc(Cl)cc1 ZINC000218529427 393758441 /nfs/dbraw/zinc/75/84/41/393758441.db2.gz NEEHAVNBYGYWLA-UHFFFAOYSA-N 1 2 277.755 2.877 50 70 CFIALO Cc1c[nH]c([C@@H](C)NC(=O)c2ccc(OC(F)F)cc2)[nH+]1 ZINC000218638672 393758465 /nfs/dbraw/zinc/75/84/65/393758465.db2.gz VHHXPKMFPUSHJG-SECBINFHSA-N 1 2 295.289 2.811 50 70 CFIALO Cc1[nH+]c2cc(CNC(=O)CCC(F)(F)F)ccc2n1C ZINC000217801277 382787992 /nfs/dbraw/zinc/78/79/92/382787992.db2.gz IZJQGKNFWMRYIF-UHFFFAOYSA-N 1 2 299.296 2.840 50 70 CFIALO Cc1cc(C)c(CNC(=O)CSc2ccccn2)c[nH+]1 ZINC000218480356 382790359 /nfs/dbraw/zinc/79/03/59/382790359.db2.gz MWJLSCGVEHXKNR-UHFFFAOYSA-N 1 2 287.388 2.502 50 70 CFIALO COc1cc[nH+]cc1-c1cc2ccccc2c(=O)[nH]1 ZINC000216638789 278067980 /nfs/dbraw/zinc/06/79/80/278067980.db2.gz ZOLCVXBMYYTQRY-UHFFFAOYSA-N 1 2 252.273 2.599 50 70 CFIALO C[C@@H](CNC(=O)CCCCc1ccccc1)n1cc[nH+]c1 ZINC000218020399 382788843 /nfs/dbraw/zinc/78/88/43/382788843.db2.gz GRWHTTFQHFDZLA-HNNXBMFYSA-N 1 2 285.391 2.973 50 70 CFIALO