smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cn1cc(CN2CCC[N@@H+](Cc3cccc(Br)c3O)CC2)cn1 ZINC000121576963 677399697 /nfs/dbraw/zinc/39/96/97/677399697.db2.gz WQPNRWNGZHMVLT-UHFFFAOYSA-N 1 2 379.302 2.596 10 10 GFCELO CCn1cc([C@H]2C[N@H+](Cc3cc(Br)cc(OC)c3O)CCO2)cn1 ZINC000191699020 552535315 /nfs/dbraw/zinc/53/53/15/552535315.db2.gz YCLYWSFLFGDNPM-MRXNPFEDSA-N 1 2 396.285 2.953 10 10 GFCELO CCn1cc([C@H]2C[N@@H+](Cc3cc(Br)cc(OC)c3O)CCO2)cn1 ZINC000191699020 552535316 /nfs/dbraw/zinc/53/53/16/552535316.db2.gz YCLYWSFLFGDNPM-MRXNPFEDSA-N 1 2 396.285 2.953 10 10 GFCELO [NH3+][C@@H](CO)c1cc(Br)c(Br)c(Br)c1O ZINC000072199966 205319040 /nfs/dbraw/zinc/31/90/40/205319040.db2.gz QPCAMRPUCKARFQ-YFKPBYRVSA-N 1 2 389.869 2.672 10 10 GFCELO Cc1cc(C)n(C[C@@H]2C[N@H+](Cc3cc(Br)ccc3O)CCO2)n1 ZINC000122520168 551299099 /nfs/dbraw/zinc/29/90/99/551299099.db2.gz UJYIRFLECNZQBC-INIZCTEOSA-N 1 2 380.286 2.869 10 10 GFCELO Cc1cc(C)n(C[C@@H]2C[N@@H+](Cc3cc(Br)ccc3O)CCO2)n1 ZINC000122520168 551299101 /nfs/dbraw/zinc/29/91/01/551299101.db2.gz UJYIRFLECNZQBC-INIZCTEOSA-N 1 2 380.286 2.869 10 10 GFCELO Cc1[nH+]c[nH]c1CSCCNC(=O)c1ccc2c(c1)NC(=O)[C@H]1CCCCN21 ZINC000021938409 207243049 /nfs/dbraw/zinc/24/30/49/207243049.db2.gz HAGOACPBLYAQJX-GOSISDBHSA-N 1 2 399.520 2.692 10 10 GFCELO CCOc1cccc(C[N@H+](C)Cc2nnc(SC)n2C[C@H]2CCCO2)c1O ZINC000014999349 207039805 /nfs/dbraw/zinc/03/98/05/207039805.db2.gz ZIPZBRSZPAEWAZ-OAHLLOKOSA-N 1 2 392.525 2.915 10 10 GFCELO CCOc1cccc(C[N@@H+](C)Cc2nnc(SC)n2C[C@H]2CCCO2)c1O ZINC000014999349 207039806 /nfs/dbraw/zinc/03/98/06/207039806.db2.gz ZIPZBRSZPAEWAZ-OAHLLOKOSA-N 1 2 392.525 2.915 10 10 GFCELO CCOc1cccc(C[N@H+](C)Cc2nnc(SC)n2C[C@@H]2CCCO2)c1O ZINC000014999346 207040164 /nfs/dbraw/zinc/04/01/64/207040164.db2.gz ZIPZBRSZPAEWAZ-HNNXBMFYSA-N 1 2 392.525 2.915 10 10 GFCELO CCOc1cccc(C[N@@H+](C)Cc2nnc(SC)n2C[C@@H]2CCCO2)c1O ZINC000014999346 207040168 /nfs/dbraw/zinc/04/01/68/207040168.db2.gz ZIPZBRSZPAEWAZ-HNNXBMFYSA-N 1 2 392.525 2.915 10 10 GFCELO Cc1nn(C)c(C)c1C[NH+]1CCN(Cc2cc(Br)ccc2O)CC1 ZINC000121429463 655349830 /nfs/dbraw/zinc/34/98/30/655349830.db2.gz YQZVEKAXNQEVHL-UHFFFAOYSA-N 1 2 393.329 2.823 10 10 GFCELO CCc1noc([C@H](C)N2CC[NH+](Cc3cc(Br)ccc3O)CC2)n1 ZINC000121348669 677398805 /nfs/dbraw/zinc/39/88/05/677398805.db2.gz NWLMMWPRHONDEC-LBPRGKRZSA-N 1 2 395.301 2.979 10 10 GFCELO COc1ccc(Br)cc1/C=C1/SC(N2CC[NH+](C)CC2)=NC1=O ZINC000096624449 655032002 /nfs/dbraw/zinc/03/20/02/655032002.db2.gz GOURDORPFKQLTP-GXDHUFHOSA-N 1 2 396.310 2.675 10 10 GFCELO CCn1cc([C@@H]2C[N@H+](Cc3cc(Br)cc(OC)c3O)CCO2)cn1 ZINC000191699002 552535232 /nfs/dbraw/zinc/53/52/32/552535232.db2.gz YCLYWSFLFGDNPM-INIZCTEOSA-N 1 2 396.285 2.953 10 10 GFCELO CCn1cc([C@@H]2C[N@@H+](Cc3cc(Br)cc(OC)c3O)CCO2)cn1 ZINC000191699002 552535235 /nfs/dbraw/zinc/53/52/35/552535235.db2.gz YCLYWSFLFGDNPM-INIZCTEOSA-N 1 2 396.285 2.953 10 10 GFCELO Cn1cc(C[N@@H+]2CCCN(Cc3cc(Br)ccc3O)CC2)cn1 ZINC000121538496 551236453 /nfs/dbraw/zinc/23/64/53/551236453.db2.gz SKYCPGRFMAMMFP-UHFFFAOYSA-N 1 2 379.302 2.596 10 10 GFCELO Cn1cc(C[N@H+]2CCCN(Cc3cc(Br)ccc3O)CC2)cn1 ZINC000121538496 551236454 /nfs/dbraw/zinc/23/64/54/551236454.db2.gz SKYCPGRFMAMMFP-UHFFFAOYSA-N 1 2 379.302 2.596 10 10 GFCELO CCc1nnc([C@H]2C[N@H+](Cc3cc(Br)cc(C)c3O)CCO2)[nH]1 ZINC000183415666 552308736 /nfs/dbraw/zinc/30/87/36/552308736.db2.gz OCSGWMABWCHFJP-CYBMUJFWSA-N 1 2 381.274 2.717 10 10 GFCELO CCc1nnc([C@H]2C[N@@H+](Cc3cc(Br)cc(C)c3O)CCO2)[nH]1 ZINC000183415666 552308739 /nfs/dbraw/zinc/30/87/39/552308739.db2.gz OCSGWMABWCHFJP-CYBMUJFWSA-N 1 2 381.274 2.717 10 10 GFCELO Cc1cc(C)n(C[C@H]2C[N@H+](Cc3cc(Br)ccc3O)CCO2)n1 ZINC000122520356 551299168 /nfs/dbraw/zinc/29/91/68/551299168.db2.gz UJYIRFLECNZQBC-MRXNPFEDSA-N 1 2 380.286 2.869 10 10 GFCELO Cc1cc(C)n(C[C@H]2C[N@@H+](Cc3cc(Br)ccc3O)CCO2)n1 ZINC000122520356 551299169 /nfs/dbraw/zinc/29/91/69/551299169.db2.gz UJYIRFLECNZQBC-MRXNPFEDSA-N 1 2 380.286 2.869 10 10 GFCELO CCc1nnc([C@@H]2C[N@H+](Cc3cc(Br)cc(C)c3O)CCO2)[nH]1 ZINC000183415646 552308754 /nfs/dbraw/zinc/30/87/54/552308754.db2.gz OCSGWMABWCHFJP-ZDUSSCGKSA-N 1 2 381.274 2.717 10 10 GFCELO CCc1nnc([C@@H]2C[N@@H+](Cc3cc(Br)cc(C)c3O)CCO2)[nH]1 ZINC000183415646 552308756 /nfs/dbraw/zinc/30/87/56/552308756.db2.gz OCSGWMABWCHFJP-ZDUSSCGKSA-N 1 2 381.274 2.717 10 10 GFCELO Cc1noc([C@H](C)N2CC[NH+](Cc3cc(Br)ccc3O)CC2)n1 ZINC000121243233 551229972 /nfs/dbraw/zinc/22/99/72/551229972.db2.gz FZILKKHAZZTIPD-NSHDSACASA-N 1 2 381.274 2.725 10 10 GFCELO CCc1noc([C@@H](C)N2CC[NH+](Cc3cc(Br)ccc3O)CC2)n1 ZINC000121348538 677398859 /nfs/dbraw/zinc/39/88/59/677398859.db2.gz NWLMMWPRHONDEC-GFCCVEGCSA-N 1 2 395.301 2.979 10 10 GFCELO Cc1noc([C@@H](C)N2CC[NH+](Cc3cc(Br)ccc3O)CC2)n1 ZINC000121243077 551230251 /nfs/dbraw/zinc/23/02/51/551230251.db2.gz FZILKKHAZZTIPD-LLVKDONJSA-N 1 2 381.274 2.725 10 10 GFCELO Cc1[nH+]c[nH]c1CSCCNC(=O)c1ccc2c(c1)NC(=O)[C@@H]1CCCCN21 ZINC000021938413 210401934 /nfs/dbraw/zinc/40/19/34/210401934.db2.gz HAGOACPBLYAQJX-SFHVURJKSA-N 1 2 399.520 2.692 10 10 GFCELO O=C(NCc1ccc(N2CCOCC2)cc1)c1cc2c(s1)C[N@@H+](C1CC1)C2 ZINC000065238909 136160982 /nfs/dbraw/zinc/16/09/82/136160982.db2.gz WOKMJEDYEKKQRP-UHFFFAOYSA-N 1 2 383.517 2.993 10 10 GFCELO O=C(NCc1ccc(N2CCOCC2)cc1)c1cc2c(s1)C[N@H+](C1CC1)C2 ZINC000065238909 136160983 /nfs/dbraw/zinc/16/09/83/136160983.db2.gz WOKMJEDYEKKQRP-UHFFFAOYSA-N 1 2 383.517 2.993 10 10 GFCELO C[N@H+](Cc1cccc(Br)c1[O-])C1CC[NH+](CCn2cccn2)CC1 ZINC000121219494 655348491 /nfs/dbraw/zinc/34/84/91/655348491.db2.gz SSYNZYLMJYGZBV-UHFFFAOYSA-N 1 2 393.329 2.948 10 10 GFCELO C[N@@H+](Cc1cccc(Br)c1[O-])C1CC[NH+](CCn2cccn2)CC1 ZINC000121219494 655348492 /nfs/dbraw/zinc/34/84/92/655348492.db2.gz SSYNZYLMJYGZBV-UHFFFAOYSA-N 1 2 393.329 2.948 10 10 GFCELO