smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[n+]1ccc2ccccc2c1CCCc1c2ccccc2cc[n+]1C ZINC000028712412 202175042 /nfs/dbraw/zinc/17/50/42/202175042.db2.gz CLPVYFURINHBIG-UHFFFAOYSA-N 2 0 328.459 3.817 1 0 EHAFRP CC[NH+](CC)CCOCC[NH2+]CC1(c2ccccc2)CCCCC1 ZINC000026938719 202150904 /nfs/dbraw/zinc/15/09/04/202150904.db2.gz CVJIAVHGDIKHLF-UHFFFAOYSA-N 2 0 332.532 3.837 1 0 EHAFRP Fc1ccc(C[N@H+](CC2CC2)C2CC[NH2+]CC2)c(C(F)(F)F)c1 ZINC000036093179 202315215 /nfs/dbraw/zinc/31/52/15/202315215.db2.gz SKZBOHXRCSRFPS-UHFFFAOYSA-N 2 0 330.369 3.809 1 0 EHAFRP COc1cc2cccnc2c(N[C@H](C)CCC[NH2+][C@@H](C)CCC[NH3+])c1 ZINC000169321318 206551144 /nfs/dbraw/zinc/55/11/44/206551144.db2.gz FTNBXWGPFWOFNL-JKSUJKDBSA-N 2 0 344.503 3.541 1 0 EHAFRP NC(=[NH2+])c1ccc2oc(CCc3cc4ccc(C(N)=[NH2+])cc4o3)cc2c1 ZINC000028870070 202178763 /nfs/dbraw/zinc/17/87/63/202178763.db2.gz LEUIJSQGYNHIDS-UHFFFAOYSA-N 2 0 346.390 3.532 1 0 EHAFRP NC(=[NH2+])c1ccc2cc(CCc3cc4ccc(C(N)=[NH2+])cc4o3)oc2c1 ZINC000028870081 202178914 /nfs/dbraw/zinc/17/89/14/202178914.db2.gz BEVQVDAJGKSLEO-UHFFFAOYSA-N 2 0 346.390 3.532 1 0 EHAFRP CC(C)N[C@@H](c1ccc(O)cc1)[C@@H]([NH2+]C(C)C)c1ccc(O)cc1 ZINC000027978103 202162245 /nfs/dbraw/zinc/16/22/45/202162245.db2.gz GYCBFWKTALVOTL-PMACEKPBSA-N 2 0 328.456 3.876 1 0 EHAFRP OCCCC[C@@H]1[C@H]2CCC[N@@H+]3CCC[C@@H](C[NH+]1Cc1ccccc1)[C@@H]23 ZINC000072113279 203162461 /nfs/dbraw/zinc/16/24/61/203162461.db2.gz WLTUSPOXUMWKCR-CBPXPLCBSA-N 2 0 342.527 3.524 1 0 EHAFRP NC(=[NH2+])c1ccc(-c2cc3ccc(-c4ccc(C(N)=[NH2+])cc4)cc3[nH]2)o1 ZINC000071294740 203091466 /nfs/dbraw/zinc/09/14/66/203091466.db2.gz JSKOMBFGAGLBMD-UHFFFAOYSA-N 2 0 343.390 3.663 1 0 EHAFRP [NH3+]CCCCN(Cc1ncccc1Cl)[C@H]1CCCc2cccnc21 ZINC000066077035 215006493 /nfs/dbraw/zinc/00/64/93/215006493.db2.gz FOWXMKVMFNLPCV-SFHVURJKSA-N 2 0 344.890 3.749 1 0 EHAFRP CC[NH+](CC)CCNc1[nH+]cc(C)c2c1c1cc(OC)ccc1n2C ZINC000005139322 210398797 /nfs/dbraw/zinc/39/87/97/210398797.db2.gz XCCZOIBCJRILRT-UHFFFAOYSA-N 2 0 340.471 3.797 1 0 EHAFRP NC(=[NH2+])c1ccc(-c2ccc(-c3ccc(C(N)=[NH2+])cc3)s2)s1 ZINC000066166513 215019305 /nfs/dbraw/zinc/01/93/05/215019305.db2.gz HGWVHLHYNXWUEA-UHFFFAOYSA-N 2 0 326.450 3.712 1 0 EHAFRP CC[NH+](CC)Cc1ccc([C@H](c2ccccc2)N2CC[NH2+]CC2)cc1 ZINC000022939701 212337873 /nfs/dbraw/zinc/33/78/73/212337873.db2.gz LKBPJFREZQNIIF-QFIPXVFZSA-N 2 0 337.511 3.523 1 0 EHAFRP COc1ccc2c(c1)c1c(c(C)c[nH+]c1NC[C@H](C)C[NH+](C)C)n2C ZINC000005161444 210403577 /nfs/dbraw/zinc/40/35/77/210403577.db2.gz SAYXMTKNSPFYNB-ZDUSSCGKSA-N 2 0 340.471 3.653 1 0 EHAFRP c1cc(N2CCC([NH+]3CCCCC3)CC2)ccc1CC[NH+]1CCCC1 ZINC000103298417 219286237 /nfs/dbraw/zinc/28/62/37/219286237.db2.gz HSDYLYWXILVWLP-UHFFFAOYSA-N 2 0 341.543 3.780 1 0 EHAFRP NC(=[NH2+])c1ccc(-c2ccc(-c3ccc(C(N)=[NH2+])cc3)c(F)c2)cc1 ZINC000036476154 213099240 /nfs/dbraw/zinc/09/92/40/213099240.db2.gz APHCSYAFBQWRCT-UHFFFAOYSA-N 2 0 332.382 3.728 1 0 EHAFRP c1cc(N2CCC([NH+]3CCCC3)CC2)ccc1CC[NH+]1CCCCC1 ZINC000103298403 219286269 /nfs/dbraw/zinc/28/62/69/219286269.db2.gz SFVHTVVEESARSS-UHFFFAOYSA-N 2 0 341.543 3.780 1 0 EHAFRP NC(=[NH2+])c1ccc(Oc2cccc(Oc3ccc(C(N)=[NH2+])cc3)c2)cc1 ZINC000012354909 211353585 /nfs/dbraw/zinc/35/35/85/211353585.db2.gz XWYDBEAPGXZEHX-UHFFFAOYSA-N 2 0 346.390 3.839 1 0 EHAFRP NC(=[NH2+])c1ccc2cc(CCc3ccc4c(c3)CC[NH2+]C4)ccc2c1 ZINC000042923340 581097257 /nfs/dbraw/zinc/09/72/57/581097257.db2.gz NJTXCNHWWQUXDR-UHFFFAOYSA-N 2 0 329.447 3.555 1 0 EHAFRP NC(=[NH2+])c1ccc2oc(/C=C/c3cc4ccc(C(N)=[NH2+])cc4o3)cc2c1 ZINC000001995722 209809533 /nfs/dbraw/zinc/80/95/33/209809533.db2.gz RCEZZPPPWUYDBV-SNAWJCMRSA-N 2 0 344.374 3.918 1 0 EHAFRP CC[C@@H](c1ccccn1)N(CCCC[NH3+])Cc1nc2ccccc2[nH]1 ZINC000066077041 215007116 /nfs/dbraw/zinc/00/71/16/215007116.db2.gz CBTBTGVOMAJKEB-IBGZPJMESA-N 2 0 337.471 3.650 1 0 EHAFRP CC[C@H](c1ccccn1)N(CCCC[NH3+])Cc1nc2ccccc2[nH]1 ZINC000066077043 215006816 /nfs/dbraw/zinc/00/68/16/215006816.db2.gz CBTBTGVOMAJKEB-LJQANCHMSA-N 2 0 337.471 3.650 1 0 EHAFRP CCC[C@@H](CN[C@@H](C[NH2+]C)C(C)C)[NH2+]CCCCc1ccccc1 ZINC000022938904 212337376 /nfs/dbraw/zinc/33/73/76/212337376.db2.gz BTVNLYBXUXRCKH-SFTDATJTSA-N 2 0 333.564 3.601 3 0 EHAFRP CC[NH+](CC)CCCCNc1[nH+]cc(C)c2c1c1c[nH+]ccc1n2C ZINC000005139268 210398531 /nfs/dbraw/zinc/39/85/31/210398531.db2.gz XAFHQAWYXDRDSJ-UHFFFAOYSA-N 3 0 339.487 3.964 1 0 EHAFRP Cc1cccnc1[C@@H](C)N(CCCC[NH3+])Cc1nc2ccccc2[nH]1 ZINC000066076855 215006670 /nfs/dbraw/zinc/00/66/70/215006670.db2.gz NJQLJSGBWOUGLN-MRXNPFEDSA-N 2 0 337.471 3.568 1 0 EHAFRP OC1CC[NH+](CC2CC[NH+]([C@@H]3CC[C@H]4CCCC[C@@H]4C3)CC2)CC1 ZINC000165596266 226130264 /nfs/dbraw/zinc/13/02/64/226130264.db2.gz MQKKNLRQVDNVEW-VAMGGRTRSA-N 2 0 334.548 3.514 1 0 EHAFRP Nc1[nH+]ccc2cc(OC3CC[NH+](Cc4ccccc4)CC3)ccc21 ZINC000066102459 215011215 /nfs/dbraw/zinc/01/12/15/215011215.db2.gz PHZXMRQUAYLRPH-UHFFFAOYSA-N 2 0 333.435 3.860 1 0 EHAFRP CC(C)C[N@H+](Cc1ccccc1OC(F)(F)F)C1CC[NH2+]CC1 ZINC000036093169 213062041 /nfs/dbraw/zinc/06/20/41/213062041.db2.gz DPQLHMMSFBIQBE-UHFFFAOYSA-N 2 0 330.394 3.795 1 0 EHAFRP Cc1oc(-c2ccc(C(N)=[NH2+])cc2)c(C)c1-c1ccc(C(N)=[NH2+])cc1 ZINC000006520437 210645558 /nfs/dbraw/zinc/64/55/58/210645558.db2.gz CMRUZWCPUQKDDF-UHFFFAOYSA-N 2 0 332.407 3.799 1 0 EHAFRP NC(=[NH2+])Nc1ccc(-c2ccc(-c3ccc(NC(N)=[NH2+])cc3)cc2)cc1 ZINC000040865863 213395366 /nfs/dbraw/zinc/39/53/66/213395366.db2.gz GACRELNDQRIYMT-UHFFFAOYSA-N 2 0 344.422 3.631 1 0 EHAFRP CC[NH+](CC)Cc1ccc([C@@H](c2ccccc2)N2CC[NH2+]CC2)cc1 ZINC000022939705 212337429 /nfs/dbraw/zinc/33/74/29/212337429.db2.gz LKBPJFREZQNIIF-JOCHJYFZSA-N 2 0 337.511 3.523 1 0 EHAFRP COc1cc(-c2cccc(C(N)=[NH2+])c2)cc(-c2cccc(C(N)=[NH2+])c2)c1 ZINC000096908127 218897740 /nfs/dbraw/zinc/89/77/40/218897740.db2.gz XHRWCVFWDYOEDW-UHFFFAOYSA-N 2 0 344.418 3.597 1 0 EHAFRP Cc1cc(C)nc(C[N@H+](CCCC[NH3+])[C@@H]2CCCc3cccnc32)c1 ZINC000066079682 215007637 /nfs/dbraw/zinc/00/76/37/215007637.db2.gz YFAGKMFPCCCDTH-HXUWFJFHSA-N 2 0 338.499 3.712 1 0 EHAFRP CC[NH+](CC)CCCNc1[nH+]cc(C)c2c1c1c[nH+]ccc1n2C ZINC000005139280 210397745 /nfs/dbraw/zinc/39/77/45/210397745.db2.gz SFHINVDDPUSFOC-UHFFFAOYSA-N 3 0 325.460 3.574 1 0 EHAFRP NC(=[NH2+])c1ccc2cc(/C=C/c3ccc4c(c3)CC[NH2+]C4)ccc2c1 ZINC000042967076 581097198 /nfs/dbraw/zinc/09/71/98/581097198.db2.gz JKIUKSGSVVTXTE-OWOJBTEDSA-N 2 0 327.431 3.940 1 0 EHAFRP Cc1nc(C)c(C[N@H+]2CC[C@H](C3CC[NH+](CC(C)C)CC3)C2)nc1C ZINC000011952299 211274543 /nfs/dbraw/zinc/27/45/43/211274543.db2.gz ZCXRRUWCGVBKCM-FQEVSTJZSA-N 2 0 344.547 3.592 1 0 EHAFRP CC[NH+](CC)CCCNc1[nH+]cc(C)c2c1c1cc(O)ccc1n2C ZINC000005139276 210398363 /nfs/dbraw/zinc/39/83/63/210398363.db2.gz NFAVXWHNAASLHL-UHFFFAOYSA-N 2 0 340.471 3.884 1 0 EHAFRP C[C@H](CO)[C@H]1CC[C@H]2[C@@H]3[C@H]([NH3+])C[C@H]4C[C@H]([NH3+])CC[C@]4(C)[C@H]3CC[C@]12C ZINC000029048833 212649878 /nfs/dbraw/zinc/64/98/78/212649878.db2.gz QOHBXNYJBSDCJL-DURKAETDSA-N 2 0 348.575 3.538 1 0 EHAFRP NC(=[NH2+])c1ccc2[nH]c(/C=C/c3cc4ccc(C(N)=[NH2+])cc4o3)cc2c1 ZINC000006535082 210649092 /nfs/dbraw/zinc/64/90/92/210649092.db2.gz UVPXOVJOGVULBU-SNAWJCMRSA-N 2 0 343.390 3.653 1 0 EHAFRP Cc1cnc(C[N@H+](CCCC[NH3+])[C@@H]2CCCc3cccnc32)c(C)c1 ZINC000066074550 215006856 /nfs/dbraw/zinc/00/68/56/215006856.db2.gz RWOKPEBGBZGDQJ-HXUWFJFHSA-N 2 0 338.499 3.712 1 0 EHAFRP Cc1nc(C)c(C[N@H+]2CC[C@@H](C3CC[NH+](CC(C)C)CC3)C2)nc1C ZINC000011952293 211274153 /nfs/dbraw/zinc/27/41/53/211274153.db2.gz ZCXRRUWCGVBKCM-HXUWFJFHSA-N 2 0 344.547 3.592 1 0 EHAFRP CC[NH+](CC)CCCN(C)c1[nH+]cc(C)c2c1c1c[nH+]ccc1n2C ZINC000005139269 210397832 /nfs/dbraw/zinc/39/78/32/210397832.db2.gz YAFKKADSOULORL-UHFFFAOYSA-N 3 0 339.487 3.598 1 0 EHAFRP Cc1cccnc1[C@H](C)N(CCCC[NH3+])Cc1nc2ccccc2[nH]1 ZINC000066076857 215006508 /nfs/dbraw/zinc/00/65/08/215006508.db2.gz NJQLJSGBWOUGLN-INIZCTEOSA-N 2 0 337.471 3.568 1 0 EHAFRP [NH3+]CCCCN(Cc1ncccc1Cl)[C@@H]1CCCc2cccnc21 ZINC000066077033 215006785 /nfs/dbraw/zinc/00/67/85/215006785.db2.gz FOWXMKVMFNLPCV-GOSISDBHSA-N 2 0 344.890 3.749 1 0 EHAFRP Cc1ccnc([C@@H](C)N(CCCC[NH3+])Cc2nc3ccccc3[nH]2)c1 ZINC000066077551 215006752 /nfs/dbraw/zinc/00/67/52/215006752.db2.gz VRGGKSBJOQZJCX-MRXNPFEDSA-N 2 0 337.471 3.568 1 0 EHAFRP CC(C)[N@@H+]1CCc2ccc(OCCC[NH+]3CCCCC3)cc2CC1 ZINC000036289079 213081927 /nfs/dbraw/zinc/08/19/27/213081927.db2.gz YCKLJVDBGOAMJJ-UHFFFAOYSA-N 2 0 330.516 3.750 1 0 EHAFRP