smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C=CCC[N@@H+](CC)C(CC)CC 32209651 537789232 /nfs/dbraw/zinc/78/92/32/537789232.db2.gz RTQHYYPIRYETGA-UHFFFAOYSA-N 1 0 169.312 3.073 20 30 AGEDRO C=CC[NH+](CCCC)CCCC 32154079 537789676 /nfs/dbraw/zinc/78/96/76/537789676.db2.gz XXKFHYIDWHPLHG-UHFFFAOYSA-N 1 0 169.312 3.075 20 30 AGEDRO C=C(C)CC[NH+](CCC)CCC 34514138 537792923 /nfs/dbraw/zinc/79/29/23/537792923.db2.gz SAPCHQBNXDVAFL-UHFFFAOYSA-N 1 0 169.312 3.075 20 30 AGEDRO C=CC[N@@H+](C)[C@@H](C)C1CCCCC1 39074840 537828138 /nfs/dbraw/zinc/82/81/38/537828138.db2.gz VBJIWABZKRCHHL-NSHDSACASA-N 1 0 181.323 3.073 20 30 AGEDRO C=C(C)C[NH+](CCCC)CCCC 78961379 537875527 /nfs/dbraw/zinc/87/55/27/537875527.db2.gz TVWLAZWWRXODHE-UHFFFAOYSA-N 1 0 183.339 3.465 20 30 AGEDRO C=CCCCC[NH2+]C1CCCCC1 140327685 537992631 /nfs/dbraw/zinc/99/26/31/537992631.db2.gz DJQZLFRXMUWTOP-UHFFFAOYSA-N 1 0 181.323 3.265 20 30 AGEDRO C=CCCCCC[NH+](CC)CC 141041215 537995539 /nfs/dbraw/zinc/99/55/39/537995539.db2.gz XRLMJBYUTMONLS-UHFFFAOYSA-N 1 0 169.312 3.075 20 30 AGEDRO C=CCCCC[NH2+]Cc1ccccc1 140893781 537996230 /nfs/dbraw/zinc/99/62/30/537996230.db2.gz QJWUMQLBTIHXQS-UHFFFAOYSA-N 1 0 189.302 3.133 20 30 AGEDRO C=CC[NH2+][C@H](C)c1cc(C)cc(C)c1 148333750 538003978 /nfs/dbraw/zinc/00/39/78/538003978.db2.gz CENKITIKVBXJER-GFCCVEGCSA-N 1 0 189.302 3.140 20 30 AGEDRO C=CC[NH2+][C@@H](C)c1cc(C)cc(C)c1 148333900 538004855 /nfs/dbraw/zinc/00/48/55/538004855.db2.gz CENKITIKVBXJER-LBPRGKRZSA-N 1 0 189.302 3.140 20 30 AGEDRO C=C[C@H](C)[NH2+][C@@H](CC)c1cccs1 157243514 538018500 /nfs/dbraw/zinc/01/85/00/538018500.db2.gz BNUPTOUKFQGJFU-UWVGGRQHSA-N 1 0 195.331 3.363 20 30 AGEDRO C=C[C@H](C)[NH2+][C@H](CC)CCCC 157287785 538016643 /nfs/dbraw/zinc/01/66/43/538016643.db2.gz JPXPHFAXJVTQRE-WDEREUQCSA-N 1 0 169.312 3.119 20 30 AGEDRO C=C[C@H](C)[NH2+][C@H](C)c1ccc(F)cc1 157279581 538016864 /nfs/dbraw/zinc/01/68/64/538016864.db2.gz CBDJXAAOVXMKFH-VHSXEESVSA-N 1 0 193.265 3.051 20 30 AGEDRO C=C[C@H](C)[NH2+][C@H](CC)c1ccccc1 157229396 538017120 /nfs/dbraw/zinc/01/71/20/538017120.db2.gz PKCKJQUOROMSDG-WCQYABFASA-N 1 0 189.302 3.302 20 30 AGEDRO C=C[C@H](C)[NH2+][C@H](C)C1CCCCC1 157234945 538017190 /nfs/dbraw/zinc/01/71/90/538017190.db2.gz UPYHRLLPNZFOHG-WDEREUQCSA-N 1 0 181.323 3.119 20 30 AGEDRO C=C[C@H](C)[NH2+][C@@H](C)c1ccccc1C 157265507 538017279 /nfs/dbraw/zinc/01/72/79/538017279.db2.gz RIWNWFPKTZQGQR-RYUDHWBXSA-N 1 0 189.302 3.220 20 30 AGEDRO C=C[C@H](C)[NH2+][C@@H](C)c1ccc(C)cc1 157293032 538017304 /nfs/dbraw/zinc/01/73/04/538017304.db2.gz KOAXTTFYVMMDEH-RYUDHWBXSA-N 1 0 189.302 3.220 20 30 AGEDRO C=C[C@@H](C)[NH2+][C@H](C)C1CCCCC1 157235089 538017383 /nfs/dbraw/zinc/01/73/83/538017383.db2.gz UPYHRLLPNZFOHG-GHMZBOCLSA-N 1 0 181.323 3.119 20 30 AGEDRO C=C[C@H](C)[NH2+][C@H](C)c1ccccc1C 157265344 538017507 /nfs/dbraw/zinc/01/75/07/538017507.db2.gz RIWNWFPKTZQGQR-NWDGAFQWSA-N 1 0 189.302 3.220 20 30 AGEDRO C=C[C@H](C)[NH2+]C1CCC(CC)CC1 157231058 538017525 /nfs/dbraw/zinc/01/75/25/538017525.db2.gz ZJLHOGRHZVEJMF-UNXYVOJBSA-N 1 0 181.323 3.119 20 30 AGEDRO C=C[C@@H](C)[NH2+][C@H](C)c1ccc(C)cc1 157293171 538017551 /nfs/dbraw/zinc/01/75/51/538017551.db2.gz KOAXTTFYVMMDEH-VXGBXAGGSA-N 1 0 189.302 3.220 20 30 AGEDRO C=C[C@H](C)[NH2+][C@@H]1CCC[C@H](CC)C1 157274922 538017712 /nfs/dbraw/zinc/01/77/12/538017712.db2.gz WXSBUDCHPYIKIP-SDDRHHMPSA-N 1 0 181.323 3.119 20 30 AGEDRO C=C[C@H](C)[NH2+][C@@H](C)c1ccc(F)cc1 157279311 538017801 /nfs/dbraw/zinc/01/78/01/538017801.db2.gz CBDJXAAOVXMKFH-UWVGGRQHSA-N 1 0 193.265 3.051 20 30 AGEDRO C=C[C@H](C)[NH2+][C@@H](CC)C[C@H](C)CC 157267432 538017818 /nfs/dbraw/zinc/01/78/18/538017818.db2.gz GUGFQJSIBUONPQ-WOPDTQHZSA-N 1 0 183.339 3.365 20 30 AGEDRO C=C[C@@H](C)[NH2+][C@@H](C)c1ccc(F)cc1 157279450 538017912 /nfs/dbraw/zinc/01/79/12/538017912.db2.gz CBDJXAAOVXMKFH-ZJUUUORDSA-N 1 0 193.265 3.051 20 30 AGEDRO C=C[C@H](C)[NH2+][C@H](C)c1ccc(C)cc1 157292894 538018455 /nfs/dbraw/zinc/01/84/55/538018455.db2.gz KOAXTTFYVMMDEH-NWDGAFQWSA-N 1 0 189.302 3.220 20 30 AGEDRO C=C[C@@H](C)[NH2+][C@@H](CC)c1ccccc1 157229540 538018463 /nfs/dbraw/zinc/01/84/63/538018463.db2.gz PKCKJQUOROMSDG-YPMHNXCESA-N 1 0 189.302 3.302 20 30 AGEDRO C=C[C@@H](C)[NH2+]C1CCC(C(C)C)CC1 157287637 538018529 /nfs/dbraw/zinc/01/85/29/538018529.db2.gz DEMVSFNQBDQYAX-PNESKVBLSA-N 1 0 195.350 3.365 20 30 AGEDRO C=C[C@@H](C)[NH2+][C@@H](C)c1sccc1C 157248779 538018643 /nfs/dbraw/zinc/01/86/43/538018643.db2.gz NMNFCAAEKPSCTQ-ZJUUUORDSA-N 1 0 195.331 3.282 20 30 AGEDRO C=C[C@@H](C)[NH2+][C@@H](CC)c1cccs1 157243819 538018683 /nfs/dbraw/zinc/01/86/83/538018683.db2.gz BNUPTOUKFQGJFU-ZJUUUORDSA-N 1 0 195.331 3.363 20 30 AGEDRO C=C[C@H](C)[NH2+][C@H]1CCC[C@H](C2CC2)C1 157275381 538018877 /nfs/dbraw/zinc/01/88/77/538018877.db2.gz MJJFUFHIDOUOJP-DRZSPHRISA-N 1 0 193.334 3.119 20 30 AGEDRO C=C[C@@H](C)[NH2+][C@H](C)c1ccc(C)s1 157218225 538018913 /nfs/dbraw/zinc/01/89/13/538018913.db2.gz WZAPAZKSQMODEN-PSASIEDQSA-N 1 0 195.331 3.282 20 30 AGEDRO C=C[C@@H](C)[NH2+][C@@H](C)c1ccc(C)s1 157218372 538019090 /nfs/dbraw/zinc/01/90/90/538019090.db2.gz WZAPAZKSQMODEN-SCZZXKLOSA-N 1 0 195.331 3.282 20 30 AGEDRO C=C[C@H](C)[NH2+][C@@H](C)c1ccc(C)s1 157218099 538019136 /nfs/dbraw/zinc/01/91/36/538019136.db2.gz WZAPAZKSQMODEN-WPRPVWTQSA-N 1 0 195.331 3.282 20 30 AGEDRO C=C[C@H](C)[NH2+][C@H](CC)C[C@H](C)CC 157267108 538019166 /nfs/dbraw/zinc/01/91/66/538019166.db2.gz GUGFQJSIBUONPQ-GRYCIOLGSA-N 1 0 183.339 3.365 20 30 AGEDRO C=C[C@H](C)[NH2+][C@@H](CC)C[C@@H](C)CC 157267590 538019268 /nfs/dbraw/zinc/01/92/68/538019268.db2.gz GUGFQJSIBUONPQ-SRVKXCTJSA-N 1 0 183.339 3.365 20 30 AGEDRO C=C[C@@H](C)[NH2+][C@H](CC)c1ccccc1 157229685 538019366 /nfs/dbraw/zinc/01/93/66/538019366.db2.gz PKCKJQUOROMSDG-DGCLKSJQSA-N 1 0 189.302 3.302 20 30 AGEDRO C=C[C@H](C)[NH2+][C@@H](CC)CCCC 157287931 538019375 /nfs/dbraw/zinc/01/93/75/538019375.db2.gz JPXPHFAXJVTQRE-QWRGUYRKSA-N 1 0 169.312 3.119 20 30 AGEDRO C=C[C@H](C)[NH2+][C@@H](C)c1sccc1C 157248499 538019437 /nfs/dbraw/zinc/01/94/37/538019437.db2.gz NMNFCAAEKPSCTQ-UWVGGRQHSA-N 1 0 195.331 3.282 20 30 AGEDRO C=C[C@H](C)[NH2+][C@@H](CC)c1ccccc1 157229254 538019472 /nfs/dbraw/zinc/01/94/72/538019472.db2.gz PKCKJQUOROMSDG-AAEUAGOBSA-N 1 0 189.302 3.302 20 30 AGEDRO C=C[C@@H](C)[NH2+][C@@H](C)C1CCCCC1 157234804 538019644 /nfs/dbraw/zinc/01/96/44/538019644.db2.gz UPYHRLLPNZFOHG-MNOVXSKESA-N 1 0 181.323 3.119 20 30 AGEDRO C=C[C@H](C)[NH2+][C@H](CC)C[C@@H](C)CC 157267282 538019752 /nfs/dbraw/zinc/01/97/52/538019752.db2.gz GUGFQJSIBUONPQ-SDDRHHMPSA-N 1 0 183.339 3.365 20 30 AGEDRO C=C[C@@H](C)[NH2+][C@@H](C)c1ccccc1C 157265776 538019769 /nfs/dbraw/zinc/01/97/69/538019769.db2.gz RIWNWFPKTZQGQR-NEPJUHHUSA-N 1 0 189.302 3.220 20 30 AGEDRO C=C[C@@H](C)[NH2+][C@H](C)c1sccc1C 157248641 538019876 /nfs/dbraw/zinc/01/98/76/538019876.db2.gz NMNFCAAEKPSCTQ-NXEZZACHSA-N 1 0 195.331 3.282 20 30 AGEDRO C=C[C@H](C)[NH2+][C@@H](C)C1CCCCC1 157234665 538019893 /nfs/dbraw/zinc/01/98/93/538019893.db2.gz UPYHRLLPNZFOHG-QWRGUYRKSA-N 1 0 181.323 3.119 20 30 AGEDRO C=C[C@H](C)[NH2+][C@@H]1CCC[C@@H](CC)C1 157274761 538019981 /nfs/dbraw/zinc/01/99/81/538019981.db2.gz WXSBUDCHPYIKIP-QJPTWQEYSA-N 1 0 181.323 3.119 20 30 AGEDRO C=C[C@@H](C)[NH2+]C1CCC(CC)CC1 157231204 538020048 /nfs/dbraw/zinc/02/00/48/538020048.db2.gz ZJLHOGRHZVEJMF-VOMCLLRMSA-N 1 0 181.323 3.119 20 30 AGEDRO C=C[C@H](C)[NH2+][C@H](C)c1ccc(C)s1 157217940 538020166 /nfs/dbraw/zinc/02/01/66/538020166.db2.gz WZAPAZKSQMODEN-WCBMZHEXSA-N 1 0 195.331 3.282 20 30 AGEDRO C=C[C@@H](C)[NH2+][C@H](C)c1ccccc1C 157265638 538020324 /nfs/dbraw/zinc/02/03/24/538020324.db2.gz RIWNWFPKTZQGQR-VXGBXAGGSA-N 1 0 189.302 3.220 20 30 AGEDRO C=C[C@@H](C)[NH2+][C@H](C)c1ccc(F)cc1 157279726 538020377 /nfs/dbraw/zinc/02/03/77/538020377.db2.gz CBDJXAAOVXMKFH-NXEZZACHSA-N 1 0 193.265 3.051 20 30 AGEDRO C=C[C@H](C)[NH2+][C@@H]1CCC[C@H](C2CC2)C1 157275078 538020416 /nfs/dbraw/zinc/02/04/16/538020416.db2.gz MJJFUFHIDOUOJP-WCFLWFBJSA-N 1 0 193.334 3.119 20 30 AGEDRO C=C[C@H](C)[NH2+]C1CCC(C(C)C)CC1 157287482 538020437 /nfs/dbraw/zinc/02/04/37/538020437.db2.gz DEMVSFNQBDQYAX-HIFPTAJRSA-N 1 0 195.350 3.365 20 30 AGEDRO C=C[C@@H](C)[NH2+][C@H](CC)c1cccs1 157243951 538020442 /nfs/dbraw/zinc/02/04/42/538020442.db2.gz BNUPTOUKFQGJFU-NXEZZACHSA-N 1 0 195.331 3.363 20 30 AGEDRO C=C[C@@H](C)[NH2+][C@H](CC)CCCC 157288083 538020403 /nfs/dbraw/zinc/02/04/03/538020403.db2.gz JPXPHFAXJVTQRE-GHMZBOCLSA-N 1 0 169.312 3.119 20 30 AGEDRO C=C[C@@H](C)[NH2+][C@@H](CC)CCCC 157288230 538020467 /nfs/dbraw/zinc/02/04/67/538020467.db2.gz JPXPHFAXJVTQRE-MNOVXSKESA-N 1 0 169.312 3.119 20 30 AGEDRO C=C[C@H](C)[NH2+][C@H]1CCC[C@@H](CC)C1 157274478 538020540 /nfs/dbraw/zinc/02/05/40/538020540.db2.gz WXSBUDCHPYIKIP-TUAOUCFPSA-N 1 0 181.323 3.119 20 30 AGEDRO C=C[C@H](C)[NH2+][C@H](C)c1sccc1C 157248334 538020574 /nfs/dbraw/zinc/02/05/74/538020574.db2.gz NMNFCAAEKPSCTQ-VHSXEESVSA-N 1 0 195.331 3.282 20 30 AGEDRO C=C[C@H](C)[NH2+][C@H](CC)c1cccs1 157243662 538020580 /nfs/dbraw/zinc/02/05/80/538020580.db2.gz BNUPTOUKFQGJFU-VHSXEESVSA-N 1 0 195.331 3.363 20 30 AGEDRO C=C[C@H](C)[NH2+][C@H]1CCC[C@H](CC)C1 157274615 538020653 /nfs/dbraw/zinc/02/06/53/538020653.db2.gz WXSBUDCHPYIKIP-SRVKXCTJSA-N 1 0 181.323 3.119 20 30 AGEDRO C=C[C@@H](C)[NH2+][C@H](C)c1cccc(C)c1 157296828 538022043 /nfs/dbraw/zinc/02/20/43/538022043.db2.gz DYPVIGLZPXOBQG-VXGBXAGGSA-N 1 0 189.302 3.220 20 30 AGEDRO C=C[C@@H](C)[NH2+][C@H]1CCCC(C)(C)C1 157433274 538022552 /nfs/dbraw/zinc/02/25/52/538022552.db2.gz SGZTZQGZSWLBAW-MNOVXSKESA-N 1 0 181.323 3.119 20 30 AGEDRO C=C[C@@H](C)[NH2+][C@@H]1CCCC(C)(C)C1 157432968 538022669 /nfs/dbraw/zinc/02/26/69/538022669.db2.gz SGZTZQGZSWLBAW-GHMZBOCLSA-N 1 0 181.323 3.119 20 30 AGEDRO C=C[C@H](C)[NH2+][C@H](C)c1cccc(C)c1 157296527 538022836 /nfs/dbraw/zinc/02/28/36/538022836.db2.gz DYPVIGLZPXOBQG-NWDGAFQWSA-N 1 0 189.302 3.220 20 30 AGEDRO C=C[C@H](C)[NH2+][C@@H]1CCCC(C)(C)C1 157432798 538023799 /nfs/dbraw/zinc/02/37/99/538023799.db2.gz SGZTZQGZSWLBAW-WDEREUQCSA-N 1 0 181.323 3.119 20 30 AGEDRO C=C[C@H](C)[NH2+][C@@H](C)c1cccc(C)c1 157296681 538024213 /nfs/dbraw/zinc/02/42/13/538024213.db2.gz DYPVIGLZPXOBQG-RYUDHWBXSA-N 1 0 189.302 3.220 20 30 AGEDRO C=C[C@H](C)[NH2+][C@H]1CCCC(C)(C)C1 157433108 538024268 /nfs/dbraw/zinc/02/42/68/538024268.db2.gz SGZTZQGZSWLBAW-QWRGUYRKSA-N 1 0 181.323 3.119 20 30 AGEDRO C=C[C@@H](C)[NH2+][C@@H](C)c1cccc(C)c1 157296978 538024628 /nfs/dbraw/zinc/02/46/28/538024628.db2.gz DYPVIGLZPXOBQG-NEPJUHHUSA-N 1 0 189.302 3.220 20 30 AGEDRO C=C[C@@H](C)[NH2+][C@@H](C)c1ccc(C)cc1 157293323 538024770 /nfs/dbraw/zinc/02/47/70/538024770.db2.gz KOAXTTFYVMMDEH-NEPJUHHUSA-N 1 0 189.302 3.220 20 30 AGEDRO C=CC[C@H](C)[NH2+]C1C[C@H](C)C[C@@H](C)C1 158997139 538029507 /nfs/dbraw/zinc/02/95/07/538029507.db2.gz YGEONFZFWDFULU-UTUOFQBUSA-N 1 0 195.350 3.365 20 30 AGEDRO C=CC[C@H](C)[NH2+]C1C[C@@H](C)C[C@H](C)C1 158997000 538030045 /nfs/dbraw/zinc/03/00/45/538030045.db2.gz YGEONFZFWDFULU-SRVKXCTJSA-N 1 0 195.350 3.365 20 30 AGEDRO C=CC[C@H](C)[NH2+]CC1CCCCC1 159271774 538033057 /nfs/dbraw/zinc/03/30/57/538033057.db2.gz DMMFAEXLZCPDLS-NSHDSACASA-N 1 0 181.323 3.121 20 30 AGEDRO C=CC[C@@H](C)[NH2+]CC1CCCCC1 159271908 538036103 /nfs/dbraw/zinc/03/61/03/538036103.db2.gz DMMFAEXLZCPDLS-LLVKDONJSA-N 1 0 181.323 3.121 20 30 AGEDRO C=C(C)C[NH2+]C1CCC(C(C)C)CC1 160315736 538044128 /nfs/dbraw/zinc/04/41/28/538044128.db2.gz XHAWNCXLFISVPD-UHFFFAOYSA-N 1 0 195.350 3.367 20 30 AGEDRO C=C(C)C[NH2+]CC1CCCCCC1 160318485 538045031 /nfs/dbraw/zinc/04/50/31/538045031.db2.gz LPKZQKPJDAHRNH-UHFFFAOYSA-N 1 0 181.323 3.123 20 30 AGEDRO C=CC[C@H](C)[NH2+]C[C@@H]1CCC[C@H](C)C1 161243011 538059879 /nfs/dbraw/zinc/05/98/79/538059879.db2.gz HDCQXFMGUJWOLF-RWMBFGLXSA-N 1 0 195.350 3.367 20 30 AGEDRO C=CC[C@H](C)[NH2+]C[C@@H]1CCC[C@@H](C)C1 161242901 538060618 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