smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CN1CCO[C@@H](C[N-]S(=O)(=O)c2cc([N+](=O)[O-])ccc2Br)C1 ZINC000173080704 639637024 /nfs/dbraw/zinc/63/70/24/639637024.db2.gz IECFQEVJXPZRIC-JTQLQIEISA-N -1 3 394.247 0.966 10 5 GCBEHM O=C1[C@@H]([N-]S(=O)(=O)c2ccc([N+](=O)[O-])cc2F)CCN1C1CCOCC1 ZINC000377941132 1189380785 /nfs/dbraw/zinc/38/07/85/1189380785.db2.gz FTXHBMRHWBBZPQ-ZDUSSCGKSA-N -1 3 387.389 0.792 10 5 GCBEHM Cn1cc(N2CC[C@@H]([N-]S(=O)(=O)Cc3cccc([N+](=O)[O-])c3)C2=O)cn1 ZINC000366661223 1194256596 /nfs/dbraw/zinc/25/65/96/1194256596.db2.gz PLPFBJWDGUVTLG-CQSZACIVSA-N -1 3 379.398 0.553 10 5 GCBEHM CN1CCO[C@@H](C[N-]S(=O)(=O)c2ccc(Br)c([N+](=O)[O-])c2)C1 ZINC000120073508 530256761 /nfs/dbraw/zinc/25/67/61/530256761.db2.gz NUSXQDYXJBOOFF-VIFPVBQESA-N -1 3 394.247 0.966 10 5 GCBEHM CN1CCO[C@H](C[N-]S(=O)(=O)c2ccc([N+](=O)[O-])c(Br)c2)C1 ZINC000171094653 530943579 /nfs/dbraw/zinc/94/35/79/530943579.db2.gz CQMMQBNFJPKNCC-SECBINFHSA-N -1 3 394.247 0.966 10 5 GCBEHM Cn1cc(N2CC[C@H]([N-]S(=O)(=O)Cc3cccc([N+](=O)[O-])c3)C2=O)cn1 ZINC000366661220 1194256531 /nfs/dbraw/zinc/25/65/31/1194256531.db2.gz PLPFBJWDGUVTLG-AWEZNQCLSA-N -1 3 379.398 0.553 10 5 GCBEHM Cc1cccc([N+](=O)[O-])c1S(=O)(=O)[N-]CCCN1CCCS1(=O)=O ZINC000608781596 530942780 /nfs/dbraw/zinc/94/27/80/530942780.db2.gz VBWCTOXLTLSGMC-UHFFFAOYSA-N -1 3 377.444 0.607 10 5 GCBEHM CN1CC[C@H]([N-]S(=O)(=O)c2cc([N+](=O)[O-])ccc2Br)C1=O ZINC000173190666 639637442 /nfs/dbraw/zinc/63/74/42/639637442.db2.gz GAIMMGBQJRPLHD-VIFPVBQESA-N -1 3 378.204 0.866 10 5 GCBEHM O=[N+]([O-])c1cnc2ccc(NCC[N-]S(=O)(=O)c3ccc(F)cc3F)nn21 ZINC000440670024 1195572762 /nfs/dbraw/zinc/57/27/62/1195572762.db2.gz UJVPPHAURYJYDA-UHFFFAOYSA-N -1 3 398.351 1.306 10 5 GCBEHM COc1cc([N+](=O)[O-])ccc1S(=O)(=O)[N-]CCCN1CCCS1(=O)=O ZINC000608781525 530942707 /nfs/dbraw/zinc/94/27/07/530942707.db2.gz KYHREJLFEYBROL-UHFFFAOYSA-N -1 3 393.443 0.307 10 5 GCBEHM CN1CCO[C@H](C[N-]S(=O)(=O)c2ccc(Br)c([N+](=O)[O-])c2)C1 ZINC000120073354 530256862 /nfs/dbraw/zinc/25/68/62/530256862.db2.gz NUSXQDYXJBOOFF-SECBINFHSA-N -1 3 394.247 0.966 10 5 GCBEHM C[C@@H]1CCCN1S(=O)(=O)NCC[N-]S(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000472592602 530924369 /nfs/dbraw/zinc/92/43/69/530924369.db2.gz WGSRAWAMFXPKKU-LLVKDONJSA-N -1 3 392.459 0.192 10 5 GCBEHM O=[N+]([O-])c1cc(Cl)ccc1S(=O)(=O)[N-]CCCN1CCCS1(=O)=O ZINC000608781603 530942813 /nfs/dbraw/zinc/94/28/13/530942813.db2.gz WTPRZNGHOGBLQQ-UHFFFAOYSA-N -1 3 397.862 0.952 10 5 GCBEHM COc1ccc(S(=O)(=O)[N-]CCCN2CCCS2(=O)=O)c([N+](=O)[O-])c1 ZINC000608781509 530141852 /nfs/dbraw/zinc/14/18/52/530141852.db2.gz HETVTHXHQFZZNL-UHFFFAOYSA-N -1 3 393.443 0.307 10 5 GCBEHM Cc1c(Cl)cc(S(=O)(=O)N2CCN3C(=O)[N-]C(=O)[C@H]3C2)cc1[N+](=O)[O-] ZINC000544730251 530578747 /nfs/dbraw/zinc/57/87/47/530578747.db2.gz DMTJLXDMIBOWAE-LLVKDONJSA-N -1 3 388.789 0.481 10 5 GCBEHM Cc1sc(S(=O)(=O)[N-]CCCN2CCCS2(=O)=O)cc1[N+](=O)[O-] ZINC000613473539 530987081 /nfs/dbraw/zinc/98/70/81/530987081.db2.gz CCGLPUORPPIICR-UHFFFAOYSA-N -1 3 383.473 0.669 10 5 GCBEHM Cn1cc(C[N-]S(=O)(=O)c2ccc(Br)c([N+](=O)[O-])c2)nn1 ZINC000782983034 641260131 /nfs/dbraw/zinc/26/01/31/641260131.db2.gz HFZQDSZWDWIFKI-UHFFFAOYSA-N -1 3 376.192 0.964 10 5 GCBEHM Cc1c(Cl)cc(S(=O)(=O)N2CCN3C(=O)[N-]C(=O)[C@@H]3C2)cc1[N+](=O)[O-] ZINC000544730252 530578701 /nfs/dbraw/zinc/57/87/01/530578701.db2.gz DMTJLXDMIBOWAE-NSHDSACASA-N -1 3 388.789 0.481 10 5 GCBEHM C[C@@H]1C[C@H]([N-]S(=O)(=O)Cc2cccc([N+](=O)[O-])c2)C(=O)N1c1cnn(C)c1 ZINC000611033595 1201213151 /nfs/dbraw/zinc/21/31/51/1201213151.db2.gz KAPBQMXIBFARQJ-ABAIWWIYSA-N -1 3 393.425 0.942 10 5 GCBEHM C[C@H]1CCCN1S(=O)(=O)NCC[N-]S(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000472592603 530924342 /nfs/dbraw/zinc/92/43/42/530924342.db2.gz WGSRAWAMFXPKKU-NSHDSACASA-N -1 3 392.459 0.192 10 5 GCBEHM CN1CC[C@@H]([N-]S(=O)(=O)c2cc([N+](=O)[O-])ccc2Br)C1=O ZINC000173190679 639637682 /nfs/dbraw/zinc/63/76/82/639637682.db2.gz GAIMMGBQJRPLHD-SECBINFHSA-N -1 3 378.204 0.866 10 5 GCBEHM O=C1[C@H]([N-]S(=O)(=O)c2ccc([N+](=O)[O-])cc2F)CCN1C1CCOCC1 ZINC000377941131 1189380636 /nfs/dbraw/zinc/38/06/36/1189380636.db2.gz FTXHBMRHWBBZPQ-CYBMUJFWSA-N -1 3 387.389 0.792 10 5 GCBEHM O=[N+]([O-])c1ccc(Br)c(S(=O)(=O)[N-]CCN2CCOCC2)c1 ZINC000158088315 639627798 /nfs/dbraw/zinc/62/77/98/639627798.db2.gz RHEFHVWYGWFHPL-UHFFFAOYSA-N -1 3 394.247 0.968 10 5 GCBEHM Cn1cc(C[N-]S(=O)(=O)c2ccc([N+](=O)[O-])c(Br)c2)nn1 ZINC000782984350 641260140 /nfs/dbraw/zinc/26/01/40/641260140.db2.gz RIZBZJNGVKCKLX-UHFFFAOYSA-N -1 3 376.192 0.964 10 5 GCBEHM O=[N+]([O-])c1ccc(S(=O)(=O)[N-]CCCN2CCCS2(=O)=O)c(Cl)c1 ZINC000608781500 530141603 /nfs/dbraw/zinc/14/16/03/530141603.db2.gz FERZTGVMIGYJQX-UHFFFAOYSA-N -1 3 397.862 0.952 10 5 GCBEHM O=[N+]([O-])c1ccc(S(=O)(=O)[N-]CCCN2CCCS2(=O)=O)c(F)c1 ZINC000608781529 530141903 /nfs/dbraw/zinc/14/19/03/530141903.db2.gz LRQXNWNGOMDIHN-UHFFFAOYSA-N -1 3 381.407 0.438 10 5 GCBEHM CN1CCO[C@H](C[N-]S(=O)(=O)c2cc([N+](=O)[O-])ccc2Br)C1 ZINC000173080695 639636528 /nfs/dbraw/zinc/63/65/28/639636528.db2.gz IECFQEVJXPZRIC-SNVBAGLBSA-N -1 3 394.247 0.966 10 5 GCBEHM C[C@H]1C[C@@H]([N-]S(=O)(=O)Cc2cccc([N+](=O)[O-])c2)C(=O)N1c1cnn(C)c1 ZINC000611033598 1201213164 /nfs/dbraw/zinc/21/31/64/1201213164.db2.gz KAPBQMXIBFARQJ-XHDPSFHLSA-N -1 3 393.425 0.942 10 5 GCBEHM Cc1cc([N+](=O)[O-])c(S(=O)(=O)[N-]CCCN2CCCS2(=O)=O)cc1C ZINC000608781602 530942958 /nfs/dbraw/zinc/94/29/58/530942958.db2.gz WOWOVUAVUYBNRW-UHFFFAOYSA-N -1 3 391.471 0.916 10 5 GCBEHM C[C@@H]1C[C@@H]([N-]S(=O)(=O)Cc2cccc([N+](=O)[O-])c2)C(=O)N1c1cnn(C)c1 ZINC000611033596 1201213002 /nfs/dbraw/zinc/21/30/02/1201213002.db2.gz KAPBQMXIBFARQJ-IAQYHMDHSA-N -1 3 393.425 0.942 10 5 GCBEHM Cc1ccc(C)c(S(=O)(=O)[N-]CCCN2CCCS2(=O)=O)c1[N+](=O)[O-] ZINC000616413652 530372719 /nfs/dbraw/zinc/37/27/19/530372719.db2.gz YCVAJIPLJKQPGL-UHFFFAOYSA-N -1 3 391.471 0.916 10 5 GCBEHM C[C@H]1C[C@H]([N-]S(=O)(=O)Cc2cccc([N+](=O)[O-])c2)C(=O)N1c1cnn(C)c1 ZINC000611033597 1201212847 /nfs/dbraw/zinc/21/28/47/1201212847.db2.gz KAPBQMXIBFARQJ-NHYWBVRUSA-N -1 3 393.425 0.942 10 5 GCBEHM Cc1ccc([N+](=O)[O-])c(S(=O)(=O)[N-]CCCN2CCCS2(=O)=O)c1C ZINC000610800185 530224656 /nfs/dbraw/zinc/22/46/56/530224656.db2.gz CSEPDXLPYNGCGW-UHFFFAOYSA-N -1 3 391.471 0.916 10 5 GCBEHM CN1CCO[C@@H](C[N-]S(=O)(=O)c2ccc([N+](=O)[O-])c(Br)c2)C1 ZINC000171094661 530943543 /nfs/dbraw/zinc/94/35/43/530943543.db2.gz CQMMQBNFJPKNCC-VIFPVBQESA-N -1 3 394.247 0.966 10 5 GCBEHM