smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc2cc(Cn3cc[nH+]c3)n(-c3ccccc3)c2c1 ZINC000095590134 185381947 /nfs/dbraw/zinc/38/19/47/185381947.db2.gz VHKSVRCCEWPADE-UHFFFAOYSA-N 1 2 303.365 3.884 1 0 DHAFLO Cc1ccc(C2=NN[C@@H](c3ccc(C)cc3)[C@@H]2n2cc[nH+]c2)cc1 ZINC000040875133 183145280 /nfs/dbraw/zinc/14/52/80/183145280.db2.gz KKLXCCYADSXCKJ-ICSRJNTNSA-N 1 2 316.408 3.790 1 0 DHAFLO Cc1ccc2ccc(-c3nn(C(C)C)c4nc[nH+]c(N)c34)cc2n1 ZINC000064479792 184298071 /nfs/dbraw/zinc/29/80/71/184298071.db2.gz KFBBXKBRSICFJT-UHFFFAOYSA-N 1 2 318.384 3.513 1 0 DHAFLO Nc1[nH+]cnc2c1c(-c1ccc3cc[nH]c3c1)nn2C1CCCC1 ZINC000064553627 184299581 /nfs/dbraw/zinc/29/95/81/184299581.db2.gz ZSAJPWOGVMFXHN-UHFFFAOYSA-N 1 2 318.384 3.672 1 0 DHAFLO CC(C)=CC[N@@H+]1CCn2c(=O)[nH]c3ccc(Cl)c(c32)[C@H]1C ZINC000006490966 181345196 /nfs/dbraw/zinc/34/51/96/181345196.db2.gz ZFXNHNQNBOUIHU-LLVKDONJSA-N 1 2 305.809 3.738 1 0 DHAFLO CC(C)=CC[N@H+]1CCn2c(=O)[nH]c3ccc(Cl)c(c32)[C@H]1C ZINC000006490966 181345197 /nfs/dbraw/zinc/34/51/97/181345197.db2.gz ZFXNHNQNBOUIHU-LLVKDONJSA-N 1 2 305.809 3.738 1 0 DHAFLO COc1ccc(Cc2[nH+]ccc3cc(OC)c(OC)cc32)cc1 ZINC000013220565 560213746 /nfs/dbraw/zinc/21/37/46/560213746.db2.gz RVTQRSDLGBOKCF-UHFFFAOYSA-N 1 2 309.365 3.851 1 0 biogenic,in-vitro DHAFLO COc1ccccc1-c1ccc2c(c1)SC(=[NH2+])N1CCCN=C21 ZINC000095574926 185380618 /nfs/dbraw/zinc/38/06/18/185380618.db2.gz GVXJEGMYMFPPKL-UHFFFAOYSA-N 1 2 323.421 3.855 1 0 DHAFLO CCCc1[nH+]c2ccccc2n1[C@H](C(=O)NC(C)(C)C)C1CC1 ZINC000095600468 185382450 /nfs/dbraw/zinc/38/24/50/185382450.db2.gz HIYWSPCGXNQYQC-KRWDZBQOSA-N 1 2 313.445 3.855 3 0 DHAFLO c1cn(-c2cc[nH+]c(NC3CCCC3)n2)c(-c2ccccc2)n1 ZINC000064499441 184298604 /nfs/dbraw/zinc/29/86/04/184298604.db2.gz AXYOABSALOETAC-UHFFFAOYSA-N 1 2 305.385 3.684 1 0 DHAFLO COc1ccc(C[C@H](c2ccc(OC)cc2)n2cc[nH+]c2)cc1 ZINC000005889169 181293899 /nfs/dbraw/zinc/29/38/99/181293899.db2.gz MKJGUKZXTVHQHM-LJQANCHMSA-N 1 2 308.381 3.732 1 0 DHAFLO Fc1ccc([C@@]2(Cn3cc[nH+]c3)OCc3ccccc32)c(F)c1 ZINC000005974857 181302900 /nfs/dbraw/zinc/30/29/00/181302900.db2.gz JKIKEPNBNHAHQE-SFHVURJKSA-N 1 2 312.319 3.635 1 0 DHAFLO C[C@@H]1c2cnccc2C=C2c3c(c4ccccc4n31)CC[N@H+]2C ZINC000004215521 181085639 /nfs/dbraw/zinc/08/56/39/181085639.db2.gz CSRPMFCRBOSISJ-CYBMUJFWSA-N 1 2 301.393 3.945 1 0 DHAFLO C[C@@H]1c2cnccc2C=C2c3c(c4ccccc4n31)CC[N@@H+]2C ZINC000004215521 181085640 /nfs/dbraw/zinc/08/56/40/181085640.db2.gz CSRPMFCRBOSISJ-CYBMUJFWSA-N 1 2 301.393 3.945 1 0 DHAFLO Nc1[nH+]cnc2c1N=C(c1ccccc1)C[C@H](c1ccccc1)N2 ZINC000005580559 181259667 /nfs/dbraw/zinc/25/96/67/181259667.db2.gz UVGYDOAGCNVGSL-MRXNPFEDSA-N 1 2 315.380 3.737 1 0 DHAFLO Cc1ccc2c(c1)oc(=O)c1c2C[C@@H]2c3ccccc3CC[N@@H+]2C1 ZINC000064503826 184298575 /nfs/dbraw/zinc/29/85/75/184298575.db2.gz HVBFQTONDQZNQW-LJQANCHMSA-N 1 2 317.388 3.757 1 0 DHAFLO Cc1ccc2c(c1)oc(=O)c1c2C[C@@H]2c3ccccc3CC[N@H+]2C1 ZINC000064503826 184298577 /nfs/dbraw/zinc/29/85/77/184298577.db2.gz HVBFQTONDQZNQW-LJQANCHMSA-N 1 2 317.388 3.757 1 0 DHAFLO COc1cc(Cc2[nH]cc(-c3ccccc3)[nH+]2)cc(OC)c1OC ZINC000095584163 185381509 /nfs/dbraw/zinc/38/15/09/185381509.db2.gz FRXUVURKBGXAHB-UHFFFAOYSA-N 1 2 324.380 3.693 1 0 DHAFLO CC(C)C[N@@H+]1Cc2cnnn2-c2ccc(-c3ccccc3)cc2C1 ZINC000072137792 191047767 /nfs/dbraw/zinc/04/77/67/191047767.db2.gz CDLDSUDQXGOMIF-UHFFFAOYSA-N 1 2 318.424 3.906 3 0 DHAFLO CC(C)C[N@H+]1Cc2cnnn2-c2ccc(-c3ccccc3)cc2C1 ZINC000072137792 191047770 /nfs/dbraw/zinc/04/77/70/191047770.db2.gz CDLDSUDQXGOMIF-UHFFFAOYSA-N 1 2 318.424 3.906 3 0 DHAFLO CC(C)=CC[N@@H+]1[C@@H](C)Cn2c(=O)[nH]c3cc(Cl)cc(c32)[C@@H]1C ZINC000006495317 181345956 /nfs/dbraw/zinc/34/59/56/181345956.db2.gz DDIGVGXTINKZHL-RYUDHWBXSA-N 1 2 319.836 3.714 1 0 DHAFLO CC(C)=CC[N@H+]1[C@@H](C)Cn2c(=O)[nH]c3cc(Cl)cc(c32)[C@@H]1C ZINC000006495317 181345959 /nfs/dbraw/zinc/34/59/59/181345959.db2.gz DDIGVGXTINKZHL-RYUDHWBXSA-N 1 2 319.836 3.714 1 0 DHAFLO COc1cc(OC)cc(-c2cc3ccc(N(C)C)cc3c(N)[nH+]2)c1 ZINC000058576235 184122770 /nfs/dbraw/zinc/12/27/70/184122770.db2.gz GDCKTTLMFWSRSH-UHFFFAOYSA-N 1 2 323.396 3.567 1 0 DHAFLO CC(C)C[C@H](C(=O)Nc1nccs1)[NH+]1Cc2ccccc2C1 ZINC000095602160 185382458 /nfs/dbraw/zinc/38/24/58/185382458.db2.gz NMYXQPWOBPBIAH-OAHLLOKOSA-N 1 2 315.442 3.512 1 0 DHAFLO Nc1ccc2c(c1)[nH+]cnc2Nc1cccc(C(F)(F)F)c1 ZINC000003815129 181047305 /nfs/dbraw/zinc/04/73/05/181047305.db2.gz BUWHCUHUJIETCP-UHFFFAOYSA-N 1 2 304.275 3.974 1 0 DHAFLO Fc1ccc([C@]2(Cn3cc[nH+]c3)OCc3ccccc32)c(F)c1 ZINC000005974853 181302788 /nfs/dbraw/zinc/30/27/88/181302788.db2.gz JKIKEPNBNHAHQE-GOSISDBHSA-N 1 2 312.319 3.635 1 0 DHAFLO C[C@@]1(c2cccc(-c3cccnc3)c2)NC(=[NH2+])c2ccccc2O1 ZINC000096906004 185390816 /nfs/dbraw/zinc/39/08/16/185390816.db2.gz PTJBVABYDJDHNC-HXUWFJFHSA-N 1 2 315.376 3.719 1 0 DHAFLO Cc1[nH+]c2ccc(C)cc2n1-c1ccc(C(=O)NC2CC2)s1 ZINC000084602839 192445674 /nfs/dbraw/zinc/44/56/74/192445674.db2.gz QPCJOKNLXZFNHK-UHFFFAOYSA-N 1 2 311.410 3.596 1 0 DHAFLO COc1cc2nncc(-c3ccc(NC(C)C)[nH+]c3)c2cc1OC ZINC000073294304 191301192 /nfs/dbraw/zinc/30/11/92/191301192.db2.gz BDUFZAPGERFYHL-UHFFFAOYSA-N 1 2 324.384 3.529 1 0 DHAFLO Cc1ccc2oc(=O)c3c(c2c1)C[C@H]1c2ccccc2CC[N@@H+]1C3 ZINC000064499463 184298714 /nfs/dbraw/zinc/29/87/14/184298714.db2.gz FKMPODKYPBDYEP-IBGZPJMESA-N 1 2 317.388 3.757 1 0 DHAFLO Cc1ccc2oc(=O)c3c(c2c1)C[C@H]1c2ccccc2CC[N@H+]1C3 ZINC000064499463 184298715 /nfs/dbraw/zinc/29/87/15/184298715.db2.gz FKMPODKYPBDYEP-IBGZPJMESA-N 1 2 317.388 3.757 1 0 DHAFLO CC(C)(C)Cn1nc(-c2ccc(Cl)cc2)c2c1nc[nH+]c2N ZINC000003995383 181060796 /nfs/dbraw/zinc/06/07/96/181060796.db2.gz WYSWPPIOLXQSFL-UHFFFAOYSA-N 1 2 315.808 3.775 1 0 DHAFLO CN(C)c1ccc(-c2nc3ccccc3c(-n3cc[nH+]c3)n2)cc1 ZINC000004239448 181086955 /nfs/dbraw/zinc/08/69/55/181086955.db2.gz JTIWGXZUFZHNSJ-UHFFFAOYSA-N 1 2 315.380 3.549 1 0 aggregator DHAFLO Clc1ccc(CN(Cc2ccccc2)n2cc[nH+]c2)s1 ZINC000040405841 183062160 /nfs/dbraw/zinc/06/21/60/183062160.db2.gz VPJAJIXZNIFDRU-UHFFFAOYSA-N 1 2 303.818 3.936 1 0 DHAFLO COc1ccc2c(c1)OCCC1=C2SC[C@]2(C)CC[NH+]=C12 ZINC000005808566 181286002 /nfs/dbraw/zinc/28/60/02/181286002.db2.gz VPNHVAAVZWIFMM-KRWDZBQOSA-N 1 2 301.411 3.787 1 0 DHAFLO COc1ccc(Nc2nccc(-c3c[nH+]c(C)n3C(C)C)n2)cc1 ZINC000040918702 183149242 /nfs/dbraw/zinc/14/92/42/183149242.db2.gz DILAVBXKBLNCME-UHFFFAOYSA-N 1 2 323.400 3.982 1 0 DHAFLO COc1ccc(-n2c(Cn3cc[nH+]c3)cc3ccccc32)cc1 ZINC000095589144 185382065 /nfs/dbraw/zinc/38/20/65/185382065.db2.gz VTYXLYZSTZZBHX-UHFFFAOYSA-N 1 2 303.365 3.884 1 0 DHAFLO Nc1nc(N)c2c(cccc2Sc2ccccc2Cl)[nH+]1 ZINC000005974378 181302669 /nfs/dbraw/zinc/30/26/69/181302669.db2.gz SJYJKIPCFDAMLD-UHFFFAOYSA-N 1 2 302.790 3.599 1 0 DHAFLO COc1ccc(-c2ccc3c(c2)SC(=[NH2+])N2CCCN=C32)cc1 ZINC000095578456 185380710 /nfs/dbraw/zinc/38/07/10/185380710.db2.gz RZAFKUJVHXVXPM-UHFFFAOYSA-N 1 2 323.421 3.855 1 0 DHAFLO Cc1cn(Cc2coc(-c3ccc(C(F)(F)F)cc3)n2)c[nH+]1 ZINC000072180070 191071868 /nfs/dbraw/zinc/07/18/68/191071868.db2.gz SFUFFFUQMFJFQL-UHFFFAOYSA-N 1 2 307.275 3.914 1 0 DHAFLO CC(C)(C)C(=O)N1CCc2c([nH+]c(C(C)(C)C)n2CC2CC2)C1 ZINC000043120415 183338863 /nfs/dbraw/zinc/33/88/63/183338863.db2.gz VTKYOJIFMIOFSP-UHFFFAOYSA-N 1 2 317.477 3.521 1 0 DHAFLO CCOC(=O)Nc1cc2[nH+]c(-c3cc(C)cc(C)c3)[nH]c2c(N)c1 ZINC000096928359 185392364 /nfs/dbraw/zinc/39/23/64/185392364.db2.gz OEXLKDGQRUFSFG-UHFFFAOYSA-N 1 2 324.384 3.997 1 0 DHAFLO Nc1[nH+]cnc2c1c(-c1cccc3[nH]ccc31)nn2C1CCCC1 ZINC000064532129 190703321 /nfs/dbraw/zinc/70/33/21/190703321.db2.gz LXWKVQVKYRGEKE-UHFFFAOYSA-N 1 2 318.384 3.672 1 0 DHAFLO CNC1=[NH+]c2ncccc2C(c2ccco2)=N[C@H]1c1cccs1 ZINC000036472692 182826352 /nfs/dbraw/zinc/82/63/52/182826352.db2.gz DPMRHTYMAOIWBU-HNNXBMFYSA-N 1 2 322.393 3.578 1 0 DHAFLO Cc1cc(Nc2ccc3c(c2)OCO3)c2c3nc[nH]c3ccc2[nH+]1 ZINC000039214855 183015178 /nfs/dbraw/zinc/01/51/78/183015178.db2.gz SVZLOIVUTQCBPS-UHFFFAOYSA-N 1 2 318.336 3.892 1 0 DHAFLO Cc1ccc2oc(=O)c3c(c2c1)C[C@@H]1c2ccccc2CC[N@@H+]1C3 ZINC000064499465 184298522 /nfs/dbraw/zinc/29/85/22/184298522.db2.gz FKMPODKYPBDYEP-LJQANCHMSA-N 1 2 317.388 3.757 1 0 DHAFLO Cc1ccc2oc(=O)c3c(c2c1)C[C@@H]1c2ccccc2CC[N@H+]1C3 ZINC000064499465 184298524 /nfs/dbraw/zinc/29/85/24/184298524.db2.gz FKMPODKYPBDYEP-LJQANCHMSA-N 1 2 317.388 3.757 1 0 DHAFLO CCOC(=O)[C@@]1(Cc2ccc3ccccc3c2)CCCCC[NH2+]1 ZINC000005811398 181285483 /nfs/dbraw/zinc/28/54/83/181285483.db2.gz ZSNNZUVBGIQDQB-FQEVSTJZSA-N 1 2 311.425 3.848 1 0 DHAFLO COc1ccc2nc(C)c3c(C)[nH+]c(-c4cnccc4C)n3c2c1 ZINC000073168803 191288585 /nfs/dbraw/zinc/28/85/85/191288585.db2.gz XAQBODRJFGSLRC-UHFFFAOYSA-N 1 2 318.380 3.878 1 0 DHAFLO COc1ccc(C[C@@H](c2ccc(OC)cc2)n2cc[nH+]c2)cc1 ZINC000005889159 181293617 /nfs/dbraw/zinc/29/36/17/181293617.db2.gz MKJGUKZXTVHQHM-IBGZPJMESA-N 1 2 308.381 3.732 1 0 DHAFLO Cc1nc2c(cc(-c3ccccc3)n2-c2ccccc2)c(N)[nH+]1 ZINC000064447612 184297796 /nfs/dbraw/zinc/29/77/96/184297796.db2.gz JCECFMUZLMHKFA-UHFFFAOYSA-N 1 2 300.365 3.978 1 0 DHAFLO c1cn(Cc2ccc3c(c2)-c2[nH]nc(-c4ccsc4)c2C3)c[nH+]1 ZINC000036338892 581091348 /nfs/dbraw/zinc/09/13/48/581091348.db2.gz AQFXVMZZFFFSCG-UHFFFAOYSA-N 1 2 318.405 3.954 1 0 DHAFLO c1cn(Cc2ccc3c(c2)-c2n[nH]c(-c4ccsc4)c2C3)c[nH+]1 ZINC000036338892 581091349 /nfs/dbraw/zinc/09/13/49/581091349.db2.gz AQFXVMZZFFFSCG-UHFFFAOYSA-N 1 2 318.405 3.954 1 0 DHAFLO COc1ccc(Nc2nc(-n3cc(C)[nH+]c3C)cs2)cc1 ZINC000087664144 185230091 /nfs/dbraw/zinc/23/00/91/185230091.db2.gz AKRROLKALKQMSL-UHFFFAOYSA-N 1 2 300.387 3.698 1 0 DHAFLO Cc1cc(NC(=O)c2cccc(Oc3cccnc3)c2)cc[nH+]1 ZINC000096939158 185393084 /nfs/dbraw/zinc/39/30/84/185393084.db2.gz UNNZTSJBCZZVBD-UHFFFAOYSA-N 1 2 305.337 3.830 1 0 DHAFLO FC(F)(F)CNc1nc(NCc2ccco2)c2ccccc2[nH+]1 ZINC000169336097 197743099 /nfs/dbraw/zinc/74/30/99/197743099.db2.gz GXFNEPASTCVXIP-UHFFFAOYSA-N 1 2 322.290 3.809 1 0 DHAFLO Nc1[nH+]cnc2c1c(-c1ccc3occc3c1)nn2C1CCCC1 ZINC000064499221 184298864 /nfs/dbraw/zinc/29/88/64/184298864.db2.gz IVPZQVJSLCFTTO-UHFFFAOYSA-N 1 2 319.368 3.937 1 0 DHAFLO Cc1[nH+]c(CCCCCCC(=O)CCCCCO)ccc1O ZINC000049048037 560085115 /nfs/dbraw/zinc/08/51/15/560085115.db2.gz YRVGMUCBUGPWMR-UHFFFAOYSA-N 1 2 307.434 3.710 1 0 biogenic,in-vitro DHAFLO COc1cc2cc(C(=O)c3ccccc3)[nH]c3cc[nH+]c(c1O)c23 ZINC000095587016 185381680 /nfs/dbraw/zinc/38/16/80/185381680.db2.gz DKIUYQSXDHVEST-UHFFFAOYSA-N 1 2 318.332 3.661 1 0 DHAFLO Brc1csc(Cc2c[nH]c[nH+]2)c1Br ZINC000000022766 180670863 /nfs/dbraw/zinc/67/08/63/180670863.db2.gz LZHAVSNBDATFLD-UHFFFAOYSA-N 1 2 322.025 3.587 1 0 DHAFLO CC(C)=CC[N@@H+]1CCn2c(=O)[nH]c3ccc(Cl)c(c32)[C@@H]1C ZINC000006499631 181346756 /nfs/dbraw/zinc/34/67/56/181346756.db2.gz ZFXNHNQNBOUIHU-NSHDSACASA-N 1 2 305.809 3.738 1 0 DHAFLO CC(C)=CC[N@H+]1CCn2c(=O)[nH]c3ccc(Cl)c(c32)[C@@H]1C ZINC000006499631 181346758 /nfs/dbraw/zinc/34/67/58/181346758.db2.gz ZFXNHNQNBOUIHU-NSHDSACASA-N 1 2 305.809 3.738 1 0 DHAFLO CN1N=C(c2ccccc2)[C@@H](n2cc[nH+]c2)[C@H]1c1ccccc1 ZINC000040401723 183061654 /nfs/dbraw/zinc/06/16/54/183061654.db2.gz RAOQQFYHRWZQPW-RTBURBONSA-N 1 2 302.381 3.515 1 0 DHAFLO Oc1ccc2nc(C[NH+]3CCC(Cc4ccccc4)CC3)[nH]c2c1 ZINC000003820050 181047139 /nfs/dbraw/zinc/04/71/39/181047139.db2.gz NPFKLNZJQFUMPY-UHFFFAOYSA-N 1 2 321.424 3.723 1 0 DHAFLO c1cn(-c2nc3ccccc3c(NCC3CCCCC3)n2)c[nH+]1 ZINC000013743201 581092446 /nfs/dbraw/zinc/09/24/46/581092446.db2.gz HAXOZTLJXUGADD-UHFFFAOYSA-N 1 2 307.401 3.808 1 0 DHAFLO CCCc1[nH+]c2ccc(C(=O)OC)cn2c1Cc1ccccc1 ZINC000095569931 185380175 /nfs/dbraw/zinc/38/01/75/185380175.db2.gz RWGXZZUIYKBYSG-UHFFFAOYSA-N 1 2 308.381 3.664 3 0 DHAFLO CC(C)n1cc[nH+]c1CN1CCO[C@@H](CC2CCCCC2)C1 ZINC000071760805 191026415 /nfs/dbraw/zinc/02/64/15/191026415.db2.gz JGQDARHTWVBYMK-KRWDZBQOSA-N 1 2 305.466 3.635 1 0 DHAFLO Nc1[nH+]cnc2c1c(-c1ccc3[nH]ccc3c1)nn2C1CCCC1 ZINC000064447492 184297490 /nfs/dbraw/zinc/29/74/90/184297490.db2.gz MRCFTWAYZAHAFA-UHFFFAOYSA-N 1 2 318.384 3.672 1 0 DHAFLO Cn1ccc2c1nc[nH+]c2Nc1ccc(OC(F)(F)F)cc1 ZINC000064548367 184299194 /nfs/dbraw/zinc/29/91/94/184299194.db2.gz LVIKHBLLLLIECW-UHFFFAOYSA-N 1 2 308.263 3.611 1 0 DHAFLO Cc1cccc(Cl)c1Nc1nc2cnccc2n2c[nH+]cc12 ZINC000013582015 581092833 /nfs/dbraw/zinc/09/28/33/581092833.db2.gz IFHNPCYSUVCEQD-UHFFFAOYSA-N 1 2 309.760 3.983 1 0 DHAFLO CN(C)c1ccc(-c2ccc3ncnc(-n4cc[nH+]c4)c3c2)cc1 ZINC000004239430 181086782 /nfs/dbraw/zinc/08/67/82/181086782.db2.gz QXXCVQUSQHXPSG-UHFFFAOYSA-N 1 2 315.380 3.549 1 0 DHAFLO Cc1ccc2cc(-c3nn(C(C)C)c4nc[nH+]c(N)c34)ccc2n1 ZINC000064510360 184298773 /nfs/dbraw/zinc/29/87/73/184298773.db2.gz ZNUODSNRAGKDRE-UHFFFAOYSA-N 1 2 318.384 3.513 1 0 DHAFLO COc1cc(C(C)C)c(Oc2c[nH+]c(N)nc2N)cc1C(C)C ZINC000040955166 183151637 /nfs/dbraw/zinc/15/16/37/183151637.db2.gz SXAAXDVCLIWUTC-UHFFFAOYSA-N 1 2 316.405 3.689 1 0 DHAFLO C[C@@H]1C[NH+](Cc2coc(-c3ccccc3Cl)n2)C[C@@H](C)O1 ZINC000064399337 184295996 /nfs/dbraw/zinc/29/59/96/184295996.db2.gz BXXJCTTYXBEWDL-VXGBXAGGSA-N 1 2 306.793 3.604 1 0 DHAFLO CCCc1[nH+]c2ccccc2n1[C@@H](C(=O)NC(C)(C)C)C1CC1 ZINC000095600469 185382444 /nfs/dbraw/zinc/38/24/44/185382444.db2.gz HIYWSPCGXNQYQC-QGZVFWFLSA-N 1 2 313.445 3.855 3 0 DHAFLO Clc1cc2nc(SCCn3cc[nH+]c3)[nH]c2cc1Cl ZINC000096924279 185391840 /nfs/dbraw/zinc/39/18/40/185391840.db2.gz PLFRMWXFTSQEHB-UHFFFAOYSA-N 1 2 313.213 3.859 1 0 DHAFLO Nc1ccc2c(c1)[nH+]c1n2[C@H](c2c(F)cccc2F)SC1 ZINC000005542639 181255448 /nfs/dbraw/zinc/25/54/48/181255448.db2.gz RRXJQLCVJKJPCT-HNNXBMFYSA-N 1 2 303.337 3.690 1 0 DHAFLO COc1cc2[nH+]c(Nc3ccc(C)c(C)c3)nc(N)c2cc1OC ZINC000006791683 181389840 /nfs/dbraw/zinc/38/98/40/181389840.db2.gz SDANCVKNDHKHSF-UHFFFAOYSA-N 1 2 324.384 3.590 3 0 DHAFLO O=S(=O)(Nc1ccccc1)c1ccc2[nH]c3cc[nH+]cc3c2c1 ZINC000040878235 183145464 /nfs/dbraw/zinc/14/54/64/183145464.db2.gz WJZWRVSOXKGPEM-UHFFFAOYSA-N 1 2 323.377 3.517 1 0 DHAFLO [NH2+]=C1Sc2cc(-c3cccc(O)c3)ccc2C2=NCCCN12 ZINC000095579021 185380755 /nfs/dbraw/zinc/38/07/55/185380755.db2.gz IVPUAJHMHMGJHP-UHFFFAOYSA-N 1 2 309.394 3.552 1 0 DHAFLO CC(C)C[C@@H](C(=O)Nc1nccs1)[NH+]1Cc2ccccc2C1 ZINC000095602159 185382496 /nfs/dbraw/zinc/38/24/96/185382496.db2.gz NMYXQPWOBPBIAH-HNNXBMFYSA-N 1 2 315.442 3.512 1 0 DHAFLO CC(C)n1cc[nH+]c1CN1CCO[C@H](CC2CCCCC2)C1 ZINC000071760803 191026162 /nfs/dbraw/zinc/02/61/62/191026162.db2.gz JGQDARHTWVBYMK-QGZVFWFLSA-N 1 2 305.466 3.635 1 0 DHAFLO Cc1cn(Cc2coc(-c3ccccc3Br)n2)c[nH+]1 ZINC000072180000 191071957 /nfs/dbraw/zinc/07/19/57/191071957.db2.gz ADVJNIYFWWUGIA-UHFFFAOYSA-N 1 2 318.174 3.657 1 0 DHAFLO COc1ccccc1Cc1[nH+]ccc2cc(OC)c(OC)cc21 ZINC000026658230 182448950 /nfs/dbraw/zinc/44/89/50/182448950.db2.gz BUBDMBGPXFCONU-UHFFFAOYSA-N 1 2 309.365 3.851 1 0 DHAFLO Cc1[nH+]c2cc(C)ccc2n1-c1ccc(C(=O)NC2CC2)s1 ZINC000084597129 192443928 /nfs/dbraw/zinc/44/39/28/192443928.db2.gz TXSUVGWZVFASPD-UHFFFAOYSA-N 1 2 311.410 3.596 1 0 DHAFLO CC(C)=CC[N@@H+]1CCn2c(=O)[nH]c3cc(Cl)cc(c32)[C@@H]1C ZINC000006499643 181346500 /nfs/dbraw/zinc/34/65/00/181346500.db2.gz VRXARPJNPFOGAW-NSHDSACASA-N 1 2 305.809 3.738 1 0 DHAFLO CC(C)=CC[N@H+]1CCn2c(=O)[nH]c3cc(Cl)cc(c32)[C@@H]1C ZINC000006499643 181346502 /nfs/dbraw/zinc/34/65/02/181346502.db2.gz VRXARPJNPFOGAW-NSHDSACASA-N 1 2 305.809 3.738 1 0 DHAFLO Cc1ccsc1-c1nc(C[N@@H+]2C[C@@H](C)O[C@@H](C)C2)c(C)o1 ZINC000020202613 182197441 /nfs/dbraw/zinc/19/74/41/182197441.db2.gz VFXCISHOBAYDHT-TXEJJXNPSA-N 1 2 306.431 3.629 3 0 DHAFLO Cc1ccsc1-c1nc(C[N@H+]2C[C@@H](C)O[C@@H](C)C2)c(C)o1 ZINC000020202613 182197442 /nfs/dbraw/zinc/19/74/42/182197442.db2.gz VFXCISHOBAYDHT-TXEJJXNPSA-N 1 2 306.431 3.629 3 0 DHAFLO COc1cccc2c(-c3ccc(O)c4c3CC[NH+]=C4)ccc(O)c12 ZINC000064390574 184296174 /nfs/dbraw/zinc/29/61/74/184296174.db2.gz QHTXKLBQPFBISL-UHFFFAOYSA-N 1 2 319.360 3.902 1 0 DHAFLO CC(C)n1nc(-c2ccc3ccccc3c2)c2c1nc[nH+]c2N ZINC000064499537 184298616 /nfs/dbraw/zinc/29/86/16/184298616.db2.gz CBWWAMHIIZVQTP-UHFFFAOYSA-N 1 2 303.369 3.810 1 0 DHAFLO C[C@]1(c2cccc(-c3cccnc3)c2)NC(=[NH2+])c2ccccc2O1 ZINC000096906003 185390766 /nfs/dbraw/zinc/39/07/66/185390766.db2.gz PTJBVABYDJDHNC-FQEVSTJZSA-N 1 2 315.376 3.719 1 0 DHAFLO COc1ccc2[nH+]c(NC(C)C)nc(NCc3ccco3)c2c1 ZINC000169337341 197743866 /nfs/dbraw/zinc/74/38/66/197743866.db2.gz FBHBXKNULWFBJT-UHFFFAOYSA-N 1 2 312.373 3.664 1 0 DHAFLO CC(C)=CC[N@@H+]1CCn2c(=O)[nH]c3cc(Cl)cc(c32)[C@H]1C ZINC000006490980 181345069 /nfs/dbraw/zinc/34/50/69/181345069.db2.gz VRXARPJNPFOGAW-LLVKDONJSA-N 1 2 305.809 3.738 1 0 DHAFLO CC(C)=CC[N@H+]1CCn2c(=O)[nH]c3cc(Cl)cc(c32)[C@H]1C ZINC000006490980 181345070 /nfs/dbraw/zinc/34/50/70/181345070.db2.gz VRXARPJNPFOGAW-LLVKDONJSA-N 1 2 305.809 3.738 1 0 DHAFLO CCCc1[nH+]c2ccc(C(=O)OC)cn2c1Cc1ccc(C)cc1 ZINC000095570055 185380248 /nfs/dbraw/zinc/38/02/48/185380248.db2.gz FBAFQFRTDGXCCI-UHFFFAOYSA-N 1 2 322.408 3.973 3 0 DHAFLO CC[NH+](CC)c1cccc(-n2cnc3c2nc(C)nc3Cl)c1 ZINC000082155854 192363108 /nfs/dbraw/zinc/36/31/08/192363108.db2.gz SKPBHZULILDKGE-UHFFFAOYSA-N 1 2 315.808 3.624 1 0 DHAFLO Oc1ccc(-c2nc(C[N@@H+]3CCc4ccccc4C3)co2)cc1 ZINC000072103140 191037126 /nfs/dbraw/zinc/03/71/26/191037126.db2.gz YVSKTPHJMCJJGF-UHFFFAOYSA-N 1 2 306.365 3.606 1 0 DHAFLO Oc1ccc(-c2nc(C[N@H+]3CCc4ccccc4C3)co2)cc1 ZINC000072103140 191037127 /nfs/dbraw/zinc/03/71/27/191037127.db2.gz YVSKTPHJMCJJGF-UHFFFAOYSA-N 1 2 306.365 3.606 1 0 DHAFLO CC(C)=C[N@@H+]1[C@@H](C)Cn2c(=O)[nH]c3cc(Cl)cc(c32)[C@@H]1C ZINC000101633378 193830785 /nfs/dbraw/zinc/83/07/85/193830785.db2.gz VXDOAPDFDCFAKA-QWRGUYRKSA-N 1 2 305.809 3.672 1 0 DHAFLO CC(C)=C[N@H+]1[C@@H](C)Cn2c(=O)[nH]c3cc(Cl)cc(c32)[C@@H]1C ZINC000101633378 193830787 /nfs/dbraw/zinc/83/07/87/193830787.db2.gz VXDOAPDFDCFAKA-QWRGUYRKSA-N 1 2 305.809 3.672 1 0 DHAFLO Cc1cccc(Cl)c1Nc1nc2ncccc2n2c[nH+]cc12 ZINC000013582018 581092913 /nfs/dbraw/zinc/09/29/13/581092913.db2.gz COJZSHUZMPROCU-UHFFFAOYSA-N 1 2 309.760 3.983 1 0 DHAFLO O=c1cc(Cn2cc[nH+]c2)c2ccc(Nc3ccccc3)cc2o1 ZINC000066124333 184391051 /nfs/dbraw/zinc/39/10/51/184391051.db2.gz VKMXAGGLAOGTBX-UHFFFAOYSA-N 1 2 317.348 3.781 1 0 DHAFLO COc1cccc(-c2ccc3c(c2)SC(=[NH2+])N2CCCN=C32)c1 ZINC000095572017 185380503 /nfs/dbraw/zinc/38/05/03/185380503.db2.gz JKRGUBIRESILHR-UHFFFAOYSA-N 1 2 323.421 3.855 1 0 DHAFLO CC(C)n1nc(Cc2cccc3ccccc32)c2c1nc[nH+]c2N ZINC000058638497 184125667 /nfs/dbraw/zinc/12/56/67/184125667.db2.gz QFGDRGRJMYSRIW-UHFFFAOYSA-N 1 2 317.396 3.733 1 0 in-vitro DHAFLO CN(C(=O)CCc1cc2ccccc2[nH+]c1N)C1CCCCC1 ZINC000072177385 191071360 /nfs/dbraw/zinc/07/13/60/191071360.db2.gz GRFOHUBBUMAJMM-UHFFFAOYSA-N 1 2 311.429 3.541 1 0 in-vitro DHAFLO Cc1ccc2c(c1)oc(=O)c1c2C[C@H]2c3ccccc3CC[N@@H+]2C1 ZINC000064503828 184298845 /nfs/dbraw/zinc/29/88/45/184298845.db2.gz HVBFQTONDQZNQW-IBGZPJMESA-N 1 2 317.388 3.757 1 0 DHAFLO Cc1ccc2c(c1)oc(=O)c1c2C[C@H]2c3ccccc3CC[N@H+]2C1 ZINC000064503828 184298846 /nfs/dbraw/zinc/29/88/46/184298846.db2.gz HVBFQTONDQZNQW-IBGZPJMESA-N 1 2 317.388 3.757 1 0 DHAFLO Nc1nc(N)c2c(cccc2Sc2ccc(Cl)cc2)[nH+]1 ZINC000000172636 560177540 /nfs/dbraw/zinc/17/75/40/560177540.db2.gz AVRPDIOCAAWICH-UHFFFAOYSA-N 1 2 302.790 3.599 1 0 in-vitro DHAFLO