smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1cc2c3cnc4cc5c(cc4c3n(CCN(C)C(C)C)c(=O)c2cc1OC)OCO5 ZINC000028520739 563055911 /nfs/dbraw/zinc/05/59/11/563055911.db2.gz MJFHEXDORASVHJ-UHFFFAOYSA-N 0 3 449.507 3.789 1 5 IHBFHN C[C@@H](NC[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc([N+](=O)[O-])cc1)c1ccccc1 ZINC000026157129 563029111 /nfs/dbraw/zinc/02/91/11/563029111.db2.gz WJZVXNUMZCRQMH-WIYYLYMNSA-N 0 3 439.537 3.835 1 5 IHBFHN CN(C)CCN1C(=O)c2ccc(I)c3cc4ccccc4c(c32)C1=O ZINC000029390477 563078926 /nfs/dbraw/zinc/07/89/26/563078926.db2.gz ZRLALQAKNCPHQL-UHFFFAOYSA-N 0 3 444.272 3.755 1 5 IHBFHN COc1cc2c3cnc4cc5c(cc4c3n([C@H](C)CN(C)C)c(=O)c2cc1OC)OCO5 ZINC000013649114 562998836 /nfs/dbraw/zinc/99/88/36/562998836.db2.gz XYJIKVISVUAHKR-CYBMUJFWSA-N 0 3 435.480 3.571 1 5 IHBFHN CCN(CCCCCN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O)Cc1ccccc1OC ZINC000001551096 562922830 /nfs/dbraw/zinc/92/28/30/562922830.db2.gz CQWVMEMMHNXWPV-UHFFFAOYSA-N 0 3 425.485 3.892 1 5 IHBFHN O=C(NCCC1CCN(C[C@H]2COc3ccccc3O2)CC1)Nc1ccc([N+](=O)[O-])cc1 ZINC000013813656 563009141 /nfs/dbraw/zinc/00/91/41/563009141.db2.gz QZJARKYJDRPUEY-FQEVSTJZSA-N 0 3 440.500 3.658 1 5 IHBFHN COc1c(OCCF)cccc1[C@H](O)C1CCN(CCc2ccc([N+](=O)[O-])cc2)CC1 ZINC000040917473 563111530 /nfs/dbraw/zinc/11/15/30/563111530.db2.gz CFYAUZPZSBAQNA-JOCHJYFZSA-N 0 3 432.492 3.940 1 5 IHBFHN COc1c(OCCF)cccc1[C@@H](O)C1CCN(CCc2ccc([N+](=O)[O-])cc2)CC1 ZINC000040917475 563111499 /nfs/dbraw/zinc/11/14/99/563111499.db2.gz CFYAUZPZSBAQNA-QFIPXVFZSA-N 0 3 432.492 3.940 1 5 IHBFHN CCN(CC)CCn1c(=O)c2cc(OC)c(OC)cc2c2cnc3cc4c(cc3c21)OCO4 ZINC000028103722 563050713 /nfs/dbraw/zinc/05/07/13/563050713.db2.gz LJDHPGBKAIDRDH-UHFFFAOYSA-N 0 3 449.507 3.791 1 5 IHBFHN CN(Cc1ccc([N+](=O)[O-])cc1)C[C@@](O)(Cn1cncn1)c1ccc(Cl)cc1Cl ZINC000029040360 563072008 /nfs/dbraw/zinc/07/20/08/563072008.db2.gz FIKDRAWYYRUNBG-LJQANCHMSA-N 0 3 436.299 3.513 1 5 IHBFHN COc1cc2c(C(=O)NCCN(C)C)cc3c(cnc4cc5c(cc43)OCO5)c2cc1OC ZINC000003950276 562939771 /nfs/dbraw/zinc/93/97/71/562939771.db2.gz BGQFBCJQRHIJLC-UHFFFAOYSA-N 0 3 447.491 3.579 1 5 IHBFHN COc1cc2cc(C(=O)NCCN(C)C)c3c(cnc4cc5c(cc43)OCO5)c2cc1OC ZINC000003950279 562939790 /nfs/dbraw/zinc/93/97/90/562939790.db2.gz BYTUETJSWCTJIJ-UHFFFAOYSA-N 0 3 447.491 3.579 1 5 IHBFHN C[C@H](NC[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc([N+](=O)[O-])cc1)c1ccccc1 ZINC000026157151 563029132 /nfs/dbraw/zinc/02/91/32/563029132.db2.gz WJZVXNUMZCRQMH-RXVVDRJESA-N 0 3 439.537 3.835 1 5 IHBFHN COc1cc(Cn2c3ccccc3c(=O)c3cc(NC(=O)[C@@H](C)N)ccc32)cc(OC)c1 ZINC000064527720 563154686 /nfs/dbraw/zinc/15/46/86/563154686.db2.gz BWFYMHOJKVRUJO-OAHLLOKOSA-N 0 3 431.492 3.506 1 5 IHBFHN Cc1c2c(cc3c1ccnc3C(=O)NCCN(C)C)c1cc(OC(=O)N(C)C)ccc1n2C ZINC000026288531 563030843 /nfs/dbraw/zinc/03/08/43/563030843.db2.gz OIIKVHKEQLHQAT-UHFFFAOYSA-N 0 3 447.539 3.540 1 5 IHBFHN CCN(CC)CC(=O)Nc1cc2nc(CN(CC)CC)[nH]c2c2c(=O)c3ccccc3oc12 ZINC000029056731 563073483 /nfs/dbraw/zinc/07/34/83/563073483.db2.gz ZZRUWWMTVCNLDS-UHFFFAOYSA-N 0 3 449.555 3.945 1 5 IHBFHN Cc1cc(OCCNc2ccncc2)cc(OS(=O)(=O)c2ccccc2[N+](=O)[O-])c1 ZINC000013494020 562990994 /nfs/dbraw/zinc/99/09/94/562990994.db2.gz UVESJXRHRDBPBC-UHFFFAOYSA-N 0 3 429.454 3.557 1 5 IHBFHN CCN(CC)CCn1c2cc(OC)c(OC)cc2c2cnc3cc4c(cc3c2c1=O)OCO4 ZINC000028396163 563054583 /nfs/dbraw/zinc/05/45/83/563054583.db2.gz AKWKSMIGDMSRNA-UHFFFAOYSA-N 0 3 449.507 3.791 1 5 IHBFHN CCN(CC)CCn1[nH]c2c3c1c([N+](=O)[O-])cc([N+](=O)[O-])c3nc1ccc(OC)cc21 ZINC000027104803 563039803 /nfs/dbraw/zinc/03/98/03/563039803.db2.gz UHVKPRMCAAIQOZ-UHFFFAOYSA-N 0 3 426.433 3.838 1 5 IHBFHN CN(C)CCn1c(=O)c2c3c4cc(O)ccc4[nH]c3c3oc4ccccc4oc3c2c1=O ZINC000033964996 563085062 /nfs/dbraw/zinc/08/50/62/563085062.db2.gz INLHJEQPNIOJHH-UHFFFAOYSA-N 0 3 429.432 3.756 1 5 IHBFHN CCN(CC)CCNS(=O)(=O)c1ccc(Oc2c(Cl)cccc2[N+](=O)[O-])cc1 ZINC000095921236 563195066 /nfs/dbraw/zinc/19/50/66/563195066.db2.gz NBPRMWUQGSKNES-UHFFFAOYSA-N 0 3 427.910 3.661 1 5 in-vitro IHBFHN Cc1cccc2cc3c(nc12)c(C(=O)NCCN(C)C)cn([C@@H](C)c1ccccc1)c3=O ZINC000026002052 563028220 /nfs/dbraw/zinc/02/82/20/563028220.db2.gz IIWDDOTVDNHXSV-SFHVURJKSA-N 0 3 428.536 3.759 1 5 IHBFHN CN(Cc1ccc([N+](=O)[O-])cc1)C[C@](O)(Cn1cncn1)c1ccc(Cl)cc1Cl ZINC000029040362 563071984 /nfs/dbraw/zinc/07/19/84/563071984.db2.gz FIKDRAWYYRUNBG-IBGZPJMESA-N 0 3 436.299 3.513 1 5 IHBFHN O=c1[nH]c2ccccc2n1C1CCN(C2CCN(Cc3ccccc3[N+](=O)[O-])CC2)CC1 ZINC000040918517 563111887 /nfs/dbraw/zinc/11/18/87/563111887.db2.gz RCRAYIPXTHUIJR-UHFFFAOYSA-N 0 3 435.528 3.539 1 5 IHBFHN COc1cc2c3cnc4cc5c(cc4c3n(CCN3CCCC3)c(=O)c2cc1OC)OCO5 ZINC000028521562 563056014 /nfs/dbraw/zinc/05/60/14/563056014.db2.gz RWSTWBVRUZUAHJ-UHFFFAOYSA-N 0 3 447.491 3.545 1 5 IHBFHN COc1ccc2[nH]c3c(c2c1)c(C)c1c(NCCCN(CCO)CCO)nccc1c3C ZINC000029546058 563081770 /nfs/dbraw/zinc/08/17/70/563081770.db2.gz IASFTLBWFHWYIA-UHFFFAOYSA-N 0 3 436.556 3.583 1 5 IHBFHN C[C@H](NC[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc([N+](=O)[O-])cc1)c1ccccc1 ZINC000026157139 563029154 /nfs/dbraw/zinc/02/91/54/563029154.db2.gz WJZVXNUMZCRQMH-GHTZIAJQSA-N 0 3 439.537 3.835 1 5 IHBFHN COc1cc2c3cnc4cc5c(cc4c3n([C@@H](C)CN(C)C)c(=O)c2cc1OC)OCO5 ZINC000013649112 562998832 /nfs/dbraw/zinc/99/88/32/562998832.db2.gz XYJIKVISVUAHKR-ZDUSSCGKSA-N 0 3 435.480 3.571 1 5 IHBFHN C[C@@H](NC[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc([N+](=O)[O-])cc1)c1ccccc1 ZINC000026157143 563029150 /nfs/dbraw/zinc/02/91/50/563029150.db2.gz WJZVXNUMZCRQMH-NQIIRXRSSA-N 0 3 439.537 3.835 1 5 IHBFHN Cc1ccc2c(c1)ncc1c(=O)n(CCCCN3CCN(c4ccc(F)cc4)CC3)cnc21 ZINC000072106599 563163084 /nfs/dbraw/zinc/16/30/84/563163084.db2.gz MTOJNCGXSBCHQT-UHFFFAOYSA-N 0 3 445.542 3.995 1 5 IHBFHN CCCCN(Cc1ccc([N+](=O)[O-])cc1)C[C@@](O)(Cn1cncn1)c1ccc(F)cc1F ZINC000040917740 563111559 /nfs/dbraw/zinc/11/15/59/563111559.db2.gz SOYOYZLBGQMLBA-JOCHJYFZSA-N 0 3 445.470 3.655 1 5 IHBFHN CN(C)CCN1C(=O)c2cccc3cc4c(I)cccc4c(c32)C1=O ZINC000027555249 563043726 /nfs/dbraw/zinc/04/37/26/563043726.db2.gz PMUMPMKPRNWOAG-UHFFFAOYSA-N 0 3 444.272 3.755 1 5 IHBFHN CN(C)CCn1c(=O)c2c3c4ccc(O)cc4[nH]c3c3oc4ccccc4oc3c2c1=O ZINC000038654876 563098047 /nfs/dbraw/zinc/09/80/47/563098047.db2.gz JBCFWJIRALRSCK-UHFFFAOYSA-N 0 3 429.432 3.756 1 5 IHBFHN CN(C)Cc1ccc2c(c1)c1c3c(c4c5ccccc5n5c4c1n2C[C@H](CO)C5)C(=O)NC3 ZINC000028819521 563065113 /nfs/dbraw/zinc/06/51/13/563065113.db2.gz LNKBUEXIEXKLAG-MRXNPFEDSA-N 0 3 438.531 3.830 1 5 IHBFHN Cc1ccccc1N1CCN(CCCCn2cnc3c4ccccc4ncc3c2=O)CC1 ZINC000072104739 563162876 /nfs/dbraw/zinc/16/28/76/563162876.db2.gz IFQAXRQUGROGQJ-UHFFFAOYSA-N 0 3 427.552 3.856 1 5 IHBFHN CN(C)Cc1ccc2c(c1)c1c3c(c4c5ccccc5n5c4c1n2C[C@@H](CO)C5)C(=O)NC3 ZINC000028819519 563065131 /nfs/dbraw/zinc/06/51/31/563065131.db2.gz LNKBUEXIEXKLAG-INIZCTEOSA-N 0 3 438.531 3.830 1 5 IHBFHN CCCCN(Cc1ccc([N+](=O)[O-])cc1)C[C@](O)(Cn1cncn1)c1ccc(F)cc1F ZINC000040917741 563111580 /nfs/dbraw/zinc/11/15/80/563111580.db2.gz SOYOYZLBGQMLBA-QFIPXVFZSA-N 0 3 445.470 3.655 1 5 IHBFHN COc1cc(Cn2c3ccccc3c(=O)c3cc(NC(=O)[C@H](C)N)ccc32)cc(OC)c1 ZINC000064527717 563154688 /nfs/dbraw/zinc/15/46/88/563154688.db2.gz BWFYMHOJKVRUJO-HNNXBMFYSA-N 0 3 431.492 3.506 1 5 IHBFHN COc1cc(Cn2c3ccccc3c(=O)c3cc(NC(=O)CCN)ccc32)cc(OC)c1 ZINC000064528056 563154797 /nfs/dbraw/zinc/15/47/97/563154797.db2.gz BLANGKXWNFIVEJ-UHFFFAOYSA-N 0 3 431.492 3.508 1 5 IHBFHN O=C(NCCC1CCN(C[C@@H]2COc3ccccc3O2)CC1)Nc1ccc([N+](=O)[O-])cc1 ZINC000013813652 563009076 /nfs/dbraw/zinc/00/90/76/563009076.db2.gz QZJARKYJDRPUEY-HXUWFJFHSA-N 0 3 440.500 3.658 1 5 IHBFHN CN(C)CCN1C(=O)c2cccc3c4oc(-c5ccc([N+](=O)[O-])cc5)nc4cc(c32)C1=O ZINC000095589488 563189743 /nfs/dbraw/zinc/18/97/43/563189743.db2.gz HDJBCTYAVVYNJY-UHFFFAOYSA-N 0 3 430.420 3.714 1 5 IHBFHN