smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCn1c2ccccc2c2c3c(cc(C)cc31)c1ccccc1[n+]2CC ZINC000001620415 209768592 /nfs/dbraw/zinc/76/85/92/209768592.db2.gz WZAZXXIZSCPSLU-UHFFFAOYSA-N 1 0 339.462 5.737 1 5 EKBFRO CN(C)c1ccc2c(c1)[o+]c1cc(N(C)C)ccc1c2-c1ccccc1 ZINC000008577555 210968072 /nfs/dbraw/zinc/96/80/72/210968072.db2.gz NGSXFKKYKWBNPO-UHFFFAOYSA-N 1 0 343.450 5.666 1 5 EKBFRO C[n+]1c2c3ccccc3[nH]c2c(Nc2ccccc2)c2cc(F)ccc21 ZINC000013555516 211577533 /nfs/dbraw/zinc/57/75/33/211577533.db2.gz OQTMZFRKUANXRE-UHFFFAOYSA-O 1 0 342.397 5.182 1 5 EKBFRO C[N+]1(C)[C@@H]2CC[C@H]1CC(OC1c3ccccc3C=Cc3ccccc31)C2 ZINC000013685333 717109208 /nfs/dbraw/zinc/10/92/08/717109208.db2.gz RQORBEVMVRZOCV-WCRBZPEASA-N 1 0 346.494 5.046 1 5 EKBFRO CC(C)(CO)CCC[NH2+]Cc1ccc2ccc3cccc4ccc1c2c34 ZINC000026399667 212518761 /nfs/dbraw/zinc/51/87/61/212518761.db2.gz KAAOLDOERBKKAN-UHFFFAOYSA-N 1 0 345.486 5.472 1 5 EKBFRO c1ccc(CCC[NH2+]Cc2ccc3ccc4cccc5ccc2c3c45)cc1 ZINC000026400232 202143024 /nfs/dbraw/zinc/14/30/24/202143024.db2.gz XSXUGBSASYGATG-UHFFFAOYSA-N 1 0 349.477 6.306 1 5 EKBFRO CC[C@@H](C)[C@@H](CO)[NH2+]Cc1ccc2ccc3cccc4ccc1c2c34 ZINC000026401151 202142547 /nfs/dbraw/zinc/14/25/47/202142547.db2.gz FRMZPENXVNPIIZ-QVKFZJNVSA-N 1 0 331.459 5.081 1 5 EKBFRO CC[C@H](C)[C@@H](CO)[NH2+]Cc1ccc2ccc3cccc4ccc1c2c34 ZINC000026401156 202142541 /nfs/dbraw/zinc/14/25/41/202142541.db2.gz FRMZPENXVNPIIZ-YCRPNKLZSA-N 1 0 331.459 5.081 1 5 EKBFRO CC[C@H](C)[C@H](CO)[NH2+]Cc1ccc2ccc3cccc4ccc1c2c34 ZINC000026401166 202142560 /nfs/dbraw/zinc/14/25/60/202142560.db2.gz FRMZPENXVNPIIZ-BTYIYWSLSA-N 1 0 331.459 5.081 1 5 EKBFRO CCN(CC)CC[NH2+]Cc1ccc2ccc3cccc4ccc1c2c34 ZINC000026468317 202144002 /nfs/dbraw/zinc/14/40/02/202144002.db2.gz XXEJBDBDDIMJGH-UHFFFAOYSA-N 1 0 330.475 5.015 1 5 EKBFRO CC(C)C[C@@H](CO)[NH2+]Cc1ccc2ccc3cccc4ccc1c2c34 ZINC000026471632 202143547 /nfs/dbraw/zinc/14/35/47/202143547.db2.gz KLNXEKNUOFREFP-FQEVSTJZSA-N 1 0 331.459 5.081 1 5 EKBFRO CC(C)OCCC[NH2+]Cc1ccc2ccc3cccc4ccc1c2c34 ZINC000026475042 202144163 /nfs/dbraw/zinc/14/41/63/202144163.db2.gz KXXSQWPYOIPVHI-UHFFFAOYSA-N 1 0 331.459 5.489 1 5 EKBFRO C[N@H+](C/C=C/c1ccccc1)Cc1cc2ccccc2c2ccccc12 ZINC000028246692 212610868 /nfs/dbraw/zinc/61/08/68/212610868.db2.gz UJEKKCHLKQPMCQ-FMIVXFBMSA-N 1 0 337.466 6.138 1 5 EKBFRO CC[NH+](CC)CCn1c2ccccc2c2c1c(C)c1ccncc1c2C ZINC000028760893 202177050 /nfs/dbraw/zinc/17/70/50/202177050.db2.gz ASUCKNVVHGHXAC-UHFFFAOYSA-N 1 0 345.490 5.301 1 5 EKBFRO Cn1c2ccccc2c2c3c(cccc31)c1cc(Cl)ccc1[n+]2C ZINC000029135082 212653411 /nfs/dbraw/zinc/65/34/11/212653411.db2.gz NVCINNHOIHPDRP-UHFFFAOYSA-N 1 0 331.826 5.116 1 5 EKBFRO C[N+]12C=CC=C1[C@@H](N1CCCC1)c1scc(-c3ccc(F)cc3)c12 ZINC000031871185 212754179 /nfs/dbraw/zinc/75/41/79/212754179.db2.gz VIRHJRNIDOVRJJ-FKSKYRLFSA-N 1 0 339.459 5.053 1 5 EKBFRO C[N+]12C=CC=C1[C@H](N1CCCC1)c1scc(-c3ccc(F)cc3)c12 ZINC000031871187 212753805 /nfs/dbraw/zinc/75/38/05/212753805.db2.gz VIRHJRNIDOVRJJ-XNUZUHMRSA-N 1 0 339.459 5.053 1 5 EKBFRO CCn1cc2c3c1c1ccccc1oc3ccc2NCC[NH+](CC)CC ZINC000040762346 213384499 /nfs/dbraw/zinc/38/44/99/213384499.db2.gz IVKAKABPCYVMAL-UHFFFAOYSA-N 1 0 349.478 5.314 1 5 EKBFRO C[N+]1(C)CCC[C@@H]1c1ccc([C@@H](c2ccccc2)C2CCCCC2)o1 ZINC000045258041 717129930 /nfs/dbraw/zinc/12/99/30/717129930.db2.gz OGTLDFSTCJABJV-OFNKIYASSA-N 1 0 338.515 5.903 1 5 EKBFRO C[N+]1(C)CCC[C@H]1c1ccc([C@@H](c2ccccc2)C2CCCCC2)o1 ZINC000045258045 717129844 /nfs/dbraw/zinc/12/98/44/717129844.db2.gz OGTLDFSTCJABJV-REWPJTCUSA-N 1 0 338.515 5.903 1 5 EKBFRO C[N+]1(C)CCC[C@@H]1c1ccc([C@H](c2ccccc2)C2CCCCC2)o1 ZINC000045258048 717129775 /nfs/dbraw/zinc/12/97/75/717129775.db2.gz OGTLDFSTCJABJV-NFBKMPQASA-N 1 0 338.515 5.903 1 5 EKBFRO C[N+]1(C)CCC[C@H]1c1ccc([C@H](c2ccccc2)C2CCCCC2)o1 ZINC000045258052 717129901 /nfs/dbraw/zinc/12/99/01/717129901.db2.gz OGTLDFSTCJABJV-NZQKXSOJSA-N 1 0 338.515 5.903 1 5 EKBFRO C[N+]1(C)CCC[C@@H]1c1ccc(C(c2ccccc2)c2ccccc2)o1 ZINC000045317436 213724879 /nfs/dbraw/zinc/72/48/79/213724879.db2.gz QGJWMGIPVUWDAK-HXUWFJFHSA-N 1 0 332.467 5.371 1 5 EKBFRO C[N+]1(C)CCC[C@H]1c1ccc(C(c2ccccc2)c2ccccc2)o1 ZINC000045317440 202548593 /nfs/dbraw/zinc/54/85/93/202548593.db2.gz QGJWMGIPVUWDAK-FQEVSTJZSA-N 1 0 332.467 5.371 1 5 EKBFRO CC1(C)[C@H]2CC[C@]1(C)[C@@H](OCC[N+]1(Cc3ccccc3)CCCC1)C2 ZINC000045368341 717129991 /nfs/dbraw/zinc/12/99/91/717129991.db2.gz CJLCUKUYGPWFII-QNWVGRARSA-N 1 0 342.547 5.029 1 5 EKBFRO CCCC[NH2+]CC[C@H](O)c1c2ccccc2c(Cl)c2ccccc21 ZINC000059796708 202779087 /nfs/dbraw/zinc/77/90/87/202779087.db2.gz YBEAFEROPKNPDK-IBGZPJMESA-N 1 0 341.882 5.460 1 5 EKBFRO CC[N+](CC)(CC)[C@@H](C)COc1ccc(/C=C/c2ccccc2)cc1 ZINC000064539680 717132622 /nfs/dbraw/zinc/13/26/22/717132622.db2.gz GRLLGPYGXVUYEC-AIGDTVQASA-N 1 0 338.515 5.501 1 5 EKBFRO CC[N+](CC)(CC)[C@H](C)COc1ccc(/C=C/c2ccccc2)cc1 ZINC000064539681 717132256 /nfs/dbraw/zinc/13/22/56/717132256.db2.gz GRLLGPYGXVUYEC-FBRRREGBSA-N 1 0 338.515 5.501 1 5 EKBFRO CCCC[N+](CCCC)(CCCC)CC1=CC(C)(C)N(O)C1(C)C ZINC000084480351 717135890 /nfs/dbraw/zinc/13/58/90/717135890.db2.gz HEEHKQGQFZTHGJ-UHFFFAOYSA-N 1 0 338.580 5.348 1 5 EKBFRO CC1(C)[C@@H]2C[C@H]1C(C[N+](C)(C)Cc1ccc(Br)cc1)=CC2 ZINC000095560740 717138761 /nfs/dbraw/zinc/13/87/61/717138761.db2.gz DYFPTTCSLXKLJQ-WMZOPIPTSA-N 1 0 349.336 5.018 1 5 EKBFRO CC1(C)[C@@H]2C[C@H]1C(C[N+](C)(C)Cc1ccc(-c3ccoc3)cc1)=CC2 ZINC000095560741 203762712 /nfs/dbraw/zinc/76/27/12/203762712.db2.gz RHULBIJEULGXPV-VXKWHMMOSA-N 1 0 336.499 5.515 1 5 EKBFRO CC1(C)[C@@H]2C[C@H]1C(C[N+](C)(C)Cc1cccc(-c3ccccc3)c1)=CC2 ZINC000095563862 717139330 /nfs/dbraw/zinc/13/93/30/717139330.db2.gz DBEJESXYRLRWKW-ZEQRLZLVSA-N 1 0 346.538 5.922 1 5 EKBFRO CC1(C)[C@@H]2C[C@H]1C(C[N+](C)(C)Cc1ccc(Cl)c(Cl)c1)=CC2 ZINC000095564108 717139320 /nfs/dbraw/zinc/13/93/20/717139320.db2.gz UVSPITURGCPZSF-HOTGVXAUSA-N 1 0 339.330 5.562 1 5 EKBFRO CC1(C)[C@@H]2C[C@H]1C(C[N+](C)(C)Cc1ccc(-c3ccccc3)cc1)=CC2 ZINC000095564765 717139308 /nfs/dbraw/zinc/13/93/08/717139308.db2.gz HDVKTJPWCHQSMB-ZEQRLZLVSA-N 1 0 346.538 5.922 1 5 EKBFRO CCC[NH+]1CCC(COc2nc3cc(C)ccc3c3ccccc32)CC1 ZINC000095580218 203763741 /nfs/dbraw/zinc/76/37/41/203763741.db2.gz DVJAHYHYWJWVFF-UHFFFAOYSA-N 1 0 348.490 5.197 1 5 EKBFRO CC1(C)CC(=CCc2ccc3ccc4cccc5ccc2c3c45)[N+](=O)C1 ZINC000095582064 203763588 /nfs/dbraw/zinc/76/35/88/203763588.db2.gz TWBSBCYRADKEEN-ZRDIBKRKSA-N 1 0 339.438 5.978 1 5 EKBFRO CO[C@@H]1[N+](=O)C(=CCc2cc3ccccc3c3ccccc23)CC1(C)C ZINC000095583436 218440887 /nfs/dbraw/zinc/44/08/87/218440887.db2.gz BYPOMHXMDBPSNA-GNNUASRNSA-N 1 0 345.442 5.360 1 5 EKBFRO CCCC[NH+](CCCC)C[C@@H](O)c1cc2ccccc2c2ccccc21 ZINC000100690715 219104583 /nfs/dbraw/zinc/10/45/83/219104583.db2.gz SODSTPLOUZHIFD-XMMPIXPASA-N 1 0 349.518 5.929 1 5 EKBFRO CCCCCCc1ccc([C@H]2CC[C@H]([N+](C)(C)CCC)CC2)cc1 ZINC000101548045 717145156 /nfs/dbraw/zinc/14/51/56/717145156.db2.gz MCHDVAJMYOGPQJ-ZRZAMGCNSA-N 1 0 330.580 6.322 1 5 EKBFRO CCCCCC(=O)c1ccc([C@H]2CC[C@H]([N+](C)(C)CCC)CC2)cc1 ZINC000103043316 717146238 /nfs/dbraw/zinc/14/62/38/717146238.db2.gz ODUODQVUFMPIQR-GRGXKFILSA-N 1 0 344.563 5.962 1 5 EKBFRO CO[C@H]1[N+](=O)C(=CCc2cc3ccccc3c3ccccc23)CC1(C)C ZINC000103079884 219253366 /nfs/dbraw/zinc/25/33/66/219253366.db2.gz BYPOMHXMDBPSNA-CHHLAKQQSA-N 1 0 345.442 5.360 1 5 EKBFRO CO[C@H]1[N+](=O)C(=CCc2c3ccccc3cc3ccccc32)CC1(C)C ZINC000103084301 219254480 /nfs/dbraw/zinc/25/44/80/219254480.db2.gz FRKFWDRTRGCGSW-CHHLAKQQSA-N 1 0 345.442 5.360 1 5 EKBFRO C[N+](C)(C)c1ccc(NC(=O)c2sc3ccccc3c2Cl)cc1 ZINC000103231113 219272635 /nfs/dbraw/zinc/27/26/35/219272635.db2.gz MAFXIVPADYETKD-UHFFFAOYSA-O 1 0 345.875 5.004 1 5 EKBFRO C[N+]1(C)[C@@H]2CC[C@H]1C[C@@H](C=C(c1cccs1)c1cccs1)C2 ZINC000103235728 219273927 /nfs/dbraw/zinc/27/39/27/219273927.db2.gz DDAFFKQDEBQDHP-MUJYYYPQSA-N 1 0 330.542 5.259 1 5 EKBFRO Cc1ccccc1C(=C[C@H]1C[C@H]2CC[C@@H](C1)[N+]2(C)C)c1ccccc1C ZINC000103235730 219273592 /nfs/dbraw/zinc/27/35/92/219273592.db2.gz LZYSYVUXHUBXJL-KOUNCHBCSA-N 1 0 346.538 5.753 1 5 EKBFRO C[N+]1(C)[C@@H]2CCC[C@H]1C[C@H](C=C(c1cccs1)c1cccs1)C2 ZINC000103236618 219273588 /nfs/dbraw/zinc/27/35/88/219273588.db2.gz ADNOANKZUDEUJT-OSYLJGHBSA-N 1 0 344.569 5.649 1 5 EKBFRO CC1(C)[C@@H]2CC[C@@]1(C)[C@@H](OCC[N+]1(Cc3ccccc3)CCCC1)C2 ZINC000169315574 717155559 /nfs/dbraw/zinc/15/55/59/717155559.db2.gz CJLCUKUYGPWFII-GIWBLDEGSA-N 1 0 342.547 5.029 1 5 EKBFRO CCCC[NH+](CCCC)C[C@@H](O)c1c2ccccc2cc2ccccc21 ZINC000169336994 528404579 /nfs/dbraw/zinc/40/45/79/528404579.db2.gz BSSDLIZSHZKPNR-HSZRJFAPSA-N 1 0 349.518 5.929 1 5 EKBFRO CCCC[NH+](CCCC)C[C@@H](O)c1cccc2c3ccccc3ccc21 ZINC000169337051 528404298 /nfs/dbraw/zinc/40/42/98/528404298.db2.gz ADBHYOOJAUFUEG-XMMPIXPASA-N 1 0 349.518 5.929 1 5 EKBFRO CC(C)(C)CC(C)(C)[NH2+]C[C@@H](O)c1c2ccccc2cc2ccccc21 ZINC000169338029 527649732 /nfs/dbraw/zinc/64/97/32/527649732.db2.gz KPHLJGGZNLRTGB-OAQYLSRUSA-N 1 0 349.518 5.831 1 5 EKBFRO O[C@@H](C[C@@H]1CCCC[NH2+]1)c1cc2cc(Cl)ccc2c2ccccc21 ZINC000169339613 206552684 /nfs/dbraw/zinc/55/26/84/206552684.db2.gz OSJWDIGYSPEGBG-KKSFZXQISA-N 1 0 339.866 5.212 1 5 EKBFRO CCCCCC(=O)c1ccc([C@H]2CC[C@H]([N+](C)(C)CCC)CC2)cc1 ZINC000253994593 717169462 /nfs/dbraw/zinc/16/94/62/717169462.db2.gz ODUODQVUFMPIQR-AQYVVDRMSA-N 1 0 344.563 5.962 1 5 EKBFRO CCCCCCc1ccc([C@H]2CC[C@H]([N+](C)(C)CCC)CC2)cc1 ZINC000254134649 717170185 /nfs/dbraw/zinc/17/01/85/717170185.db2.gz MCHDVAJMYOGPQJ-YHBQERECSA-N 1 0 330.580 6.322 1 5 EKBFRO C[N@@+]12C=CC=C1[C@H](N1CCCC1)c1scc(-c3ccc(F)cc3)c12 ZINC000254201708 717170267 /nfs/dbraw/zinc/17/02/67/717170267.db2.gz VIRHJRNIDOVRJJ-FDDCHVKYSA-N 1 0 339.459 5.053 1 5 EKBFRO C[N@+]12C=CC=C1[C@@H](N1CCCC1)c1scc(-c3ccc(F)cc3)c12 ZINC000254201709 717170291 /nfs/dbraw/zinc/17/02/91/717170291.db2.gz VIRHJRNIDOVRJJ-JPYJTQIMSA-N 1 0 339.459 5.053 1 5 EKBFRO C[N@+]12C=CC=C1[C@H](N1CCCC1)c1scc(-c3ccc(F)cc3)c12 ZINC000254201710 717170300 /nfs/dbraw/zinc/17/03/00/717170300.db2.gz VIRHJRNIDOVRJJ-MBSDFSHPSA-N 1 0 339.459 5.053 1 5 EKBFRO C[N@@+]12C=CC=C1[C@@H](N1CCCC1)c1scc(-c3ccc(F)cc3)c12 ZINC000254201711 717170252 /nfs/dbraw/zinc/17/02/52/717170252.db2.gz VIRHJRNIDOVRJJ-WZONZLPQSA-N 1 0 339.459 5.053 1 5 EKBFRO CCCC[NH+](CCCC)Cc1cc(=O)oc2ccc3ccccc3c12 ZINC000072104376 216008384 /nfs/dbraw/zinc/00/83/84/216008384.db2.gz QUVSELFSZOUBAQ-UHFFFAOYSA-N 1 0 337.463 5.348 3 5 EKBFRO