smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C([O-])[C@@H]1C[NH2+]CCN1S(=O)(=O)c1nc2ccccc2[nH]1 ZINC000095073811 304133715 /nfs/dbraw/zinc/13/37/15/304133715.db2.gz HSZCKIYRSZXGRG-JTQLQIEISA-N 0 2 310.335 -0.390 10 0 DBAELN O=C([O-])[C@@H]1Cc2[nH]c[nH+]c2CN1S(=O)(=O)N1CCCCC1 ZINC000092778414 304151056 /nfs/dbraw/zinc/15/10/56/304151056.db2.gz YVYKSCFXMJDGEI-NSHDSACASA-N 0 2 314.367 -0.048 10 0 DBAELN O=C([O-])[C@@H]1Cc2[nH+]c[nH]c2CN1S(=O)(=O)N1CCCCC1 ZINC000092778414 304151058 /nfs/dbraw/zinc/15/10/58/304151058.db2.gz YVYKSCFXMJDGEI-NSHDSACASA-N 0 2 314.367 -0.048 10 0 DBAELN Nc1n[nH]c(S(=O)(=O)CCN2C(=O)c3ccccc3C2=O)n1 ZINC000008015941 374291973 /nfs/dbraw/zinc/29/19/73/374291973.db2.gz QHIGGKYVUVLMDZ-UHFFFAOYSA-N 0 2 321.318 -0.543 10 0 DBAELN O=C([O-])c1nnsc1NC(=O)N1CC[NH+](CCO)CC1 ZINC000022130404 182309944 /nfs/dbraw/zinc/30/99/44/182309944.db2.gz IZUKUXHPCATCNR-UHFFFAOYSA-N 0 2 301.328 -0.622 10 0 DBAELN O=C([O-])[C@H]1Cc2[nH]c[nH+]c2CN1S(=O)(=O)C[C@@H]1CCCO1 ZINC000092778555 304205603 /nfs/dbraw/zinc/20/56/03/304205603.db2.gz XBPYZLDJLKYANJ-GZMMTYOYSA-N 0 2 315.351 -0.270 10 0 DBAELN O=C([O-])[C@H]1Cc2[nH+]c[nH]c2CN1S(=O)(=O)C[C@@H]1CCCO1 ZINC000092778555 304205605 /nfs/dbraw/zinc/20/56/05/304205605.db2.gz XBPYZLDJLKYANJ-GZMMTYOYSA-N 0 2 315.351 -0.270 10 0 DBAELN COC[C@@H](C)S(=O)(=O)N1Cc2[nH+]c[nH]c2C[C@H]1C(=O)[O-] ZINC000275175356 381733196 /nfs/dbraw/zinc/73/31/96/381733196.db2.gz VZHJGVSKSDIKSS-XCBNKYQSSA-N 0 2 303.340 -0.414 10 0 DBAELN COC[C@@H](C)S(=O)(=O)N1Cc2[nH]c[nH+]c2C[C@H]1C(=O)[O-] ZINC000275175356 381733215 /nfs/dbraw/zinc/73/32/15/381733215.db2.gz VZHJGVSKSDIKSS-XCBNKYQSSA-N 0 2 303.340 -0.414 10 0 DBAELN CC(C)OCCS(=O)(=O)N1Cc2[nH+]c[nH]c2C[C@H]1C(=O)[O-] ZINC000093665798 392474501 /nfs/dbraw/zinc/47/45/01/392474501.db2.gz QCLKBBRAGBIDQZ-NSHDSACASA-N 0 2 317.367 -0.024 10 0 DBAELN CC(C)OCCS(=O)(=O)N1Cc2[nH]c[nH+]c2C[C@H]1C(=O)[O-] ZINC000093665798 392474505 /nfs/dbraw/zinc/47/45/05/392474505.db2.gz QCLKBBRAGBIDQZ-NSHDSACASA-N 0 2 317.367 -0.024 10 0 DBAELN COC[C@H](C)S(=O)(=O)N1Cc2[nH+]c[nH]c2C[C@H]1C(=O)[O-] ZINC000275175357 293057967 /nfs/dbraw/zinc/05/79/67/293057967.db2.gz VZHJGVSKSDIKSS-XVKPBYJWSA-N 0 2 303.340 -0.414 10 0 DBAELN COC[C@H](C)S(=O)(=O)N1Cc2[nH]c[nH+]c2C[C@H]1C(=O)[O-] ZINC000275175357 293057972 /nfs/dbraw/zinc/05/79/72/293057972.db2.gz VZHJGVSKSDIKSS-XVKPBYJWSA-N 0 2 303.340 -0.414 10 0 DBAELN O=C([O-])[C@@]1(O)CC[N@H+](Cc2nnnn2Cc2ccccc2)C1 ZINC000706460862 977328960 /nfs/dbraw/zinc/32/89/60/977328960.db2.gz USTCOLYMBIJRPL-CQSZACIVSA-N 0 2 303.322 -0.257 10 0 DBAELN O=C([O-])[C@@]1(O)CC[N@@H+](Cc2nnnn2Cc2ccccc2)C1 ZINC000706460862 977328966 /nfs/dbraw/zinc/32/89/66/977328966.db2.gz USTCOLYMBIJRPL-CQSZACIVSA-N 0 2 303.322 -0.257 10 0 DBAELN Cc1ccc(S(=O)(=O)N2CC[NH+](CC(=O)[O-])CC2)nn1 ZINC000711588070 977551976 /nfs/dbraw/zinc/55/19/76/977551976.db2.gz PTFUEDZIGHTZSV-UHFFFAOYSA-N 0 2 300.340 -0.824 10 0 DBAELN CCn1cc(C(=O)[O-])c(S(=O)(=O)N2CC[NH+](C)CC2)n1 ZINC000073738095 191351251 /nfs/dbraw/zinc/35/12/51/191351251.db2.gz BSURVJINFWTNDM-UHFFFAOYSA-N 0 2 302.356 -0.463 10 0 DBAELN CSCC[C@@H](NC(=O)NCC[NH+]1CCOCC1)C(=O)[O-] ZINC000006200550 181318615 /nfs/dbraw/zinc/31/86/15/181318615.db2.gz TUVJDAYTBREPCF-SNVBAGLBSA-N 0 2 305.400 -0.176 10 0 DBAELN O=C(N[C@@H]1CCCC[C@H]1CO)c1c[nH]c2nc(=O)[nH]c(=O)c-2c1 ZINC000179238460 375517360 /nfs/dbraw/zinc/51/73/60/375517360.db2.gz SPOVDNXVOYMGDW-GZMMTYOYSA-N 0 2 318.333 -0.108 10 0 DBAELN CC(C)(C)OC(=O)[C@@H]([NH3+])COCCOCCOCC(=O)[O-] ZINC000216076725 376556743 /nfs/dbraw/zinc/55/67/43/376556743.db2.gz FUUVHHQEYXVKFA-JTQLQIEISA-N 0 2 307.343 -0.210 10 0 DBAELN O=C([O-])[C@H]1Cc2[nH]c[nH+]c2CN1S(=O)(=O)N1CCCCC1 ZINC000092778413 304205899 /nfs/dbraw/zinc/20/58/99/304205899.db2.gz YVYKSCFXMJDGEI-LLVKDONJSA-N 0 2 314.367 -0.048 10 0 DBAELN O=C([O-])[C@H]1Cc2[nH+]c[nH]c2CN1S(=O)(=O)N1CCCCC1 ZINC000092778413 304205900 /nfs/dbraw/zinc/20/59/00/304205900.db2.gz YVYKSCFXMJDGEI-LLVKDONJSA-N 0 2 314.367 -0.048 10 0 DBAELN O=S(=O)(NC[C@@H]1CN(C2CC2)CCO1)NCC(F)(F)F ZINC000195268872 379931417 /nfs/dbraw/zinc/93/14/17/379931417.db2.gz VGCODTFLLQWVQX-SECBINFHSA-N 0 2 317.333 -0.164 10 0 DBAELN O=C([O-])[C@@H](Cc1c[nH]c[nH+]1)NC(=O)[C@@H]1CCCS1(=O)=O ZINC000694633544 976705746 /nfs/dbraw/zinc/70/57/46/976705746.db2.gz DQAMVNICVXQBSG-BDAKNGLRSA-N 0 2 301.324 -0.901 10 0 DBAELN O=C([O-])[C@@H](Cc1c[nH+]c[nH]1)NC(=O)[C@@H]1CCCS1(=O)=O ZINC000694633544 976705753 /nfs/dbraw/zinc/70/57/53/976705753.db2.gz DQAMVNICVXQBSG-BDAKNGLRSA-N 0 2 301.324 -0.901 10 0 DBAELN CC[N@@H+]1CC[C@@H]1CNS(=O)(=O)c1cnn(CC(=O)[O-])c1 ZINC000710187634 977491553 /nfs/dbraw/zinc/49/15/53/977491553.db2.gz YSNILUWGGRJPSV-SECBINFHSA-N 0 2 302.356 -0.660 10 0 DBAELN CC[N@H+]1CC[C@@H]1CNS(=O)(=O)c1cnn(CC(=O)[O-])c1 ZINC000710187634 977491556 /nfs/dbraw/zinc/49/15/56/977491556.db2.gz YSNILUWGGRJPSV-SECBINFHSA-N 0 2 302.356 -0.660 10 0 DBAELN CN1CC[N@H+](C)C[C@H]1CNS(=O)(=O)[C@H]1C[C@@H](C(=O)[O-])C1 ZINC000723259976 978184898 /nfs/dbraw/zinc/18/48/98/978184898.db2.gz DUEJHIFMWSMTFI-MXWKQRLJSA-N 0 2 305.400 -0.985 10 0 DBAELN CN1CC[N@@H+](C)C[C@H]1CNS(=O)(=O)[C@H]1C[C@@H](C(=O)[O-])C1 ZINC000723259976 978184899 /nfs/dbraw/zinc/18/48/99/978184899.db2.gz DUEJHIFMWSMTFI-MXWKQRLJSA-N 0 2 305.400 -0.985 10 0 DBAELN CN1CC[N@H+](C)C[C@@H]1CNS(=O)(=O)[C@H]1C[C@@H](C(=O)[O-])C1 ZINC000723259973 978184922 /nfs/dbraw/zinc/18/49/22/978184922.db2.gz DUEJHIFMWSMTFI-GARJFASQSA-N 0 2 305.400 -0.985 10 0 DBAELN CN1CC[N@@H+](C)C[C@@H]1CNS(=O)(=O)[C@H]1C[C@@H](C(=O)[O-])C1 ZINC000723259973 978184924 /nfs/dbraw/zinc/18/49/24/978184924.db2.gz DUEJHIFMWSMTFI-GARJFASQSA-N 0 2 305.400 -0.985 10 0 DBAELN CO[C@@]1([NH3+])C(=O)N2C(C(=O)[O-])=C(COC(C)=O)CS[C@@H]21 ZINC000005161265 181212040 /nfs/dbraw/zinc/21/20/40/181212040.db2.gz RFTYZLNBEGIZRP-MNOVXSKESA-N 0 2 302.308 -0.895 10 0 DBAELN Cc1cnn(CCNC(=O)c2c[nH]c3nc(=O)[nH]c(=O)c-3c2)c1 ZINC000117813494 379572970 /nfs/dbraw/zinc/57/29/70/379572970.db2.gz XATKQMMLDOHRGW-UHFFFAOYSA-N 0 2 314.305 -0.454 10 0 DBAELN C[NH+](C)CCn1ccc(NC(=O)NC[C@@H]2C[N@@H+](C)CCO2)n1 ZINC000173914818 379705405 /nfs/dbraw/zinc/70/54/05/379705405.db2.gz CGIUBENNLOVVFC-GFCCVEGCSA-N 0 2 310.402 -0.103 10 0 DBAELN O=C([O-])CS(=O)(=O)CC[N@H+]1C[C@@H](CO)[C@H](C(F)(F)F)C1 ZINC000710105881 955017289 /nfs/dbraw/zinc/01/72/89/955017289.db2.gz PQWPSVDDBCPKFV-JGVFFNPUSA-N 0 2 319.301 -0.412 10 0 DBAELN O=C([O-])CS(=O)(=O)CC[N@@H+]1C[C@@H](CO)[C@H](C(F)(F)F)C1 ZINC000710105881 955017297 /nfs/dbraw/zinc/01/72/97/955017297.db2.gz PQWPSVDDBCPKFV-JGVFFNPUSA-N 0 2 319.301 -0.412 10 0 DBAELN O=C([O-])[C@H](Cc1c[nH]c[nH+]1)NC(=O)[C@H]1CCCS1(=O)=O ZINC000694633547 976705264 /nfs/dbraw/zinc/70/52/64/976705264.db2.gz DQAMVNICVXQBSG-DTWKUNHWSA-N 0 2 301.324 -0.901 10 0 DBAELN O=C([O-])[C@H](Cc1c[nH+]c[nH]1)NC(=O)[C@H]1CCCS1(=O)=O ZINC000694633547 976705271 /nfs/dbraw/zinc/70/52/71/976705271.db2.gz DQAMVNICVXQBSG-DTWKUNHWSA-N 0 2 301.324 -0.901 10 0 DBAELN C[C@H](NS(=O)(=O)CC(F)(F)F)C(=O)N1CCOCC1 ZINC000408311701 138214148 /nfs/dbraw/zinc/21/41/48/138214148.db2.gz ZNVFGGJALKCMAI-ZETCQYMHSA-N 0 2 304.290 -0.285 10 0 DBAELN CCN(CC(=O)N(C)C)S(=O)(=O)c1sc(=O)[nH]c1C ZINC000037926503 182937253 /nfs/dbraw/zinc/93/72/53/182937253.db2.gz WEIKYWJPSOTYJO-UHFFFAOYSA-N 0 2 307.397 -0.156 10 0 DBAELN O=C(Cn1[nH]c(=O)ccc1=O)N1CCC(c2cc[nH]n2)CC1 ZINC000133429276 379915117 /nfs/dbraw/zinc/91/51/17/379915117.db2.gz IVXFHWCYXFEHGB-UHFFFAOYSA-N 0 2 303.322 -0.334 10 0 DBAELN O=C(N[C@H]1CCCC[C@H]1CO)c1c[nH]c2nc(=O)[nH]c(=O)c-2c1 ZINC000179238467 303953673 /nfs/dbraw/zinc/95/36/73/303953673.db2.gz SPOVDNXVOYMGDW-KWQFWETISA-N 0 2 318.333 -0.108 10 0 DBAELN CO[C@@]1([NH3+])C(=O)N2C(C(=O)[O-])=C(COC(C)=O)CS[C@H]21 ZINC000005161278 181211793 /nfs/dbraw/zinc/21/17/93/181211793.db2.gz RFTYZLNBEGIZRP-QWRGUYRKSA-N 0 2 302.308 -0.895 10 0 DBAELN CO[C@]1([NH3+])C(=O)N2C(C(=O)[O-])=C(COC(C)=O)CS[C@@H]21 ZINC000005161272 181212158 /nfs/dbraw/zinc/21/21/58/181212158.db2.gz RFTYZLNBEGIZRP-GHMZBOCLSA-N 0 2 302.308 -0.895 10 0 DBAELN CC(C)C[N@@H+]1CCN2C(=O)[C@H](Cc3c[nH]c[nH+]3)NC(=O)[C@H]2C1 ZINC000014752460 375485042 /nfs/dbraw/zinc/48/50/42/375485042.db2.gz SCTUNFDESWTRSN-QWHCGFSZSA-N 0 2 305.382 -0.381 10 0 DBAELN CC(C)C[N@H+]1CCN2C(=O)[C@H](Cc3c[nH]c[nH+]3)NC(=O)[C@H]2C1 ZINC000014752460 375485044 /nfs/dbraw/zinc/48/50/44/375485044.db2.gz SCTUNFDESWTRSN-QWHCGFSZSA-N 0 2 305.382 -0.381 10 0 DBAELN CC(C)[N@@H+]1CCO[C@H](CN2CC[NH+](CCOCCO)CC2)C1 ZINC000132960041 379913322 /nfs/dbraw/zinc/91/33/22/379913322.db2.gz VCNSNAKSRNVOSB-MRXNPFEDSA-N 0 2 315.458 -0.278 10 0 DBAELN CC[N@@H+]1CC[C@H]1CNS(=O)(=O)c1cnn(CC(=O)[O-])c1 ZINC000710187739 977491545 /nfs/dbraw/zinc/49/15/45/977491545.db2.gz YSNILUWGGRJPSV-VIFPVBQESA-N 0 2 302.356 -0.660 10 0 DBAELN CC[N@H+]1CC[C@H]1CNS(=O)(=O)c1cnn(CC(=O)[O-])c1 ZINC000710187739 977491547 /nfs/dbraw/zinc/49/15/47/977491547.db2.gz YSNILUWGGRJPSV-VIFPVBQESA-N 0 2 302.356 -0.660 10 0 DBAELN CCn1nc(S(=O)(=O)N2CC[NH+](C)CC2)c(C(=O)[O-])c1C ZINC000073738089 191350542 /nfs/dbraw/zinc/35/05/42/191350542.db2.gz XYFHUQVNXIAATH-UHFFFAOYSA-N 0 2 316.383 -0.154 10 0 DBAELN O=C(N[C@H]1CCCC[C@@H]1CO)c1c[nH]c2nc(=O)[nH]c(=O)c-2c1 ZINC000179238456 375517567 /nfs/dbraw/zinc/51/75/67/375517567.db2.gz SPOVDNXVOYMGDW-KCJUWKMLSA-N 0 2 318.333 -0.108 10 0 DBAELN O=S(=O)(NC[C@H]1CN(C2CC2)CCO1)NCC(F)(F)F ZINC000195268883 379931766 /nfs/dbraw/zinc/93/17/66/379931766.db2.gz VGCODTFLLQWVQX-VIFPVBQESA-N 0 2 317.333 -0.164 10 0 DBAELN CN(CC(=O)N1CCCC[C@@H]1c1n[nH]c(=O)[nH]1)S(C)(=O)=O ZINC000408069420 392795679 /nfs/dbraw/zinc/79/56/79/392795679.db2.gz BEFAHPXQFYVSOO-MRVPVSSYSA-N 0 2 317.371 -0.545 10 0 DBAELN CC(C)N(C)S(=O)(=O)N1Cc2[nH+]c[nH]c2C[C@H]1C(=O)[O-] ZINC000252588133 279393208 /nfs/dbraw/zinc/39/32/08/279393208.db2.gz AQWSSYGBBKCMAH-JTQLQIEISA-N 0 2 302.356 -0.194 10 0 DBAELN CC(C)N(C)S(=O)(=O)N1Cc2[nH]c[nH+]c2C[C@H]1C(=O)[O-] ZINC000252588133 279393210 /nfs/dbraw/zinc/39/32/10/279393210.db2.gz AQWSSYGBBKCMAH-JTQLQIEISA-N 0 2 302.356 -0.194 10 0 DBAELN Cn1ncc(C(=O)[O-])c1C[N@@H+]1CC[C@H](NS(C)(=O)=O)C1 ZINC000702978005 954908716 /nfs/dbraw/zinc/90/87/16/954908716.db2.gz YCIBRNCZNPXBMU-QMMMGPOBSA-N 0 2 302.356 -0.758 10 0 DBAELN Cn1ncc(C(=O)[O-])c1C[N@H+]1CC[C@H](NS(C)(=O)=O)C1 ZINC000702978005 954908723 /nfs/dbraw/zinc/90/87/23/954908723.db2.gz YCIBRNCZNPXBMU-QMMMGPOBSA-N 0 2 302.356 -0.758 10 0 DBAELN O=C([O-])[C@H](Cc1c[nH]c[nH+]1)NC(=O)[C@@H]1CCCS1(=O)=O ZINC000694633549 976705552 /nfs/dbraw/zinc/70/55/52/976705552.db2.gz DQAMVNICVXQBSG-IUCAKERBSA-N 0 2 301.324 -0.901 10 0 DBAELN O=C([O-])[C@H](Cc1c[nH+]c[nH]1)NC(=O)[C@@H]1CCCS1(=O)=O ZINC000694633549 976705559 /nfs/dbraw/zinc/70/55/59/976705559.db2.gz DQAMVNICVXQBSG-IUCAKERBSA-N 0 2 301.324 -0.901 10 0 DBAELN C[NH+]1CCN(c2nc3ncn(CC(=O)[O-])c(=O)c3s2)CC1 ZINC000073667364 191339590 /nfs/dbraw/zinc/33/95/90/191339590.db2.gz OTWHFEGEZHESAW-UHFFFAOYSA-N 0 2 309.351 -0.311 10 0 DBAELN Cc1[nH]c(=O)sc1S(=O)(=O)N1CCS(=O)(=O)CC1 ZINC000037926494 182937125 /nfs/dbraw/zinc/93/71/25/182937125.db2.gz PUCRITFUENSAMV-UHFFFAOYSA-N 0 2 312.394 -0.836 10 0 DBAELN Cn1ncc2c1[nH]cc(C(=O)NC[C@@H]1CN(C)CCO1)c2=O ZINC000179463450 379740763 /nfs/dbraw/zinc/74/07/63/379740763.db2.gz UFGUBWYUHNBNBU-SECBINFHSA-N 0 2 305.338 -0.266 10 0 DBAELN COC[C@H](O)C[NH+]1CCN(C[C@@H]2C[N@H+](C(C)C)CCO2)CC1 ZINC000126645885 379895565 /nfs/dbraw/zinc/89/55/65/379895565.db2.gz APKHRKLXNKADOB-HZPDHXFCSA-N 0 2 315.458 -0.280 10 0 DBAELN COC[C@@H](C)S(=O)(=O)N1Cc2[nH+]c[nH]c2C[C@@H]1C(=O)[O-] ZINC000275175353 381733512 /nfs/dbraw/zinc/73/35/12/381733512.db2.gz VZHJGVSKSDIKSS-GMSGAONNSA-N 0 2 303.340 -0.414 10 0 DBAELN COC[C@@H](C)S(=O)(=O)N1Cc2[nH]c[nH+]c2C[C@@H]1C(=O)[O-] ZINC000275175353 381733517 /nfs/dbraw/zinc/73/35/17/381733517.db2.gz VZHJGVSKSDIKSS-GMSGAONNSA-N 0 2 303.340 -0.414 10 0 DBAELN CN(C)S(=O)(=O)CC(=O)N1CCCC[C@@H]1c1n[nH]c(=O)[nH]1 ZINC000408071435 289228727 /nfs/dbraw/zinc/22/87/27/289228727.db2.gz KZGZAPAPPXJZPV-MRVPVSSYSA-N 0 2 317.371 -0.545 10 0 DBAELN O=C([O-])[C@@H]1Cc2[nH]c[nH+]c2CN1S(=O)(=O)C[C@H]1CCCO1 ZINC000252613311 304153452 /nfs/dbraw/zinc/15/34/52/304153452.db2.gz XBPYZLDJLKYANJ-KCJUWKMLSA-N 0 2 315.351 -0.270 10 0 DBAELN O=C([O-])[C@@H]1Cc2[nH+]c[nH]c2CN1S(=O)(=O)C[C@H]1CCCO1 ZINC000252613311 304153455 /nfs/dbraw/zinc/15/34/55/304153455.db2.gz XBPYZLDJLKYANJ-KCJUWKMLSA-N 0 2 315.351 -0.270 10 0 DBAELN O=C([O-])[C@H]1C[NH2+]CCN1S(=O)(=O)c1nc2ccccc2[nH]1 ZINC000095073810 304198829 /nfs/dbraw/zinc/19/88/29/304198829.db2.gz HSZCKIYRSZXGRG-SNVBAGLBSA-N 0 2 310.335 -0.390 10 0 DBAELN Cn1nnc2c(-c3nc4cccc(C(N)=O)c4[nH]3)ncn2c1=O ZINC000575310304 378581498 /nfs/dbraw/zinc/58/14/98/378581498.db2.gz DAYNJAZWNCJCBN-UHFFFAOYSA-N 0 2 310.277 -0.535 10 0 DBAELN Cn1cnnc1[C@@H]1CCCN(C(=O)Cn2[nH]c(=O)ccc2=O)C1 ZINC000193072879 379794305 /nfs/dbraw/zinc/79/43/05/379794305.db2.gz ZECKFEWOUZHSSK-SNVBAGLBSA-N 0 2 318.337 -0.929 10 0 DBAELN 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