smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[C@@H]1CS(=O)(=O)C=C1SC(N)=[NH2+] ZINC000217423409 176348510 /nfs/dbraw/zinc/34/85/10/176348510.db2.gz CORKUQFZCGRTJK-SCSAIBSYSA-N 1 0 206.292 0.519 40 70 BCIBRO Cc1cccc(N(CC(N)=[NH2+])S(C)(=O)=O)c1 ZINC000217347154 179118283 /nfs/dbraw/zinc/11/82/83/179118283.db2.gz WLGGCVPKLVLDNT-UHFFFAOYSA-N 1 0 241.316 0.697 40 70 BCIBRO CCN(c1ccc(C(N)=[NH2+])cc1)S(C)(=O)=O ZINC000217346564 350050640 /nfs/dbraw/zinc/05/06/40/350050640.db2.gz JOPAUOWPNRMSQU-UHFFFAOYSA-N 1 0 241.316 0.757 40 70 BCIBRO Cc1ccc(OCC(N)=[NH2+])c(NC=O)c1 ZINC000217372863 178809602 /nfs/dbraw/zinc/80/96/02/178809602.db2.gz APTNLSOEEHSHNO-UHFFFAOYSA-N 1 0 207.233 0.878 40 70 BCIBRO COC[C@H](C)NC(=O)CC1CC[NH+](C)CC1 ZINC000216900369 385874619 /nfs/dbraw/zinc/87/46/19/385874619.db2.gz RHCCXQQZQZTVCO-JTQLQIEISA-N 1 0 228.336 0.869 40 70 BCIBRO CCOCCCNC(=O)[C@@H]1CCC[N@H+](C)C1 ZINC000216908593 170377972 /nfs/dbraw/zinc/37/79/72/170377972.db2.gz XTWJIZUPZVYCFP-LLVKDONJSA-N 1 0 228.336 0.871 40 70 BCIBRO CC(=O)Nc1cccc(OCC(N)=[NH2+])c1 ZINC000217368180 187319200 /nfs/dbraw/zinc/31/92/00/187319200.db2.gz DKFLGOXEHHVTEX-UHFFFAOYSA-N 1 0 207.233 0.960 40 70 BCIBRO COC(=O)c1ccc(OCC(N)=[NH2+])c(OC)c1 ZINC000217369341 385881116 /nfs/dbraw/zinc/88/11/16/385881116.db2.gz DPNPCFPNXTZTPN-UHFFFAOYSA-N 1 0 238.243 0.797 40 70 BCIBRO CC(=O)Nc1ccccc1OCC(N)=[NH2+] ZINC000217370178 188008804 /nfs/dbraw/zinc/00/88/04/188008804.db2.gz IHJOEVGLCRGHCC-UHFFFAOYSA-N 1 0 207.233 0.960 40 70 BCIBRO NC(=[NH2+])c1ccc(OCC(=O)N2CCCC2)cc1 ZINC000217690145 181195100 /nfs/dbraw/zinc/19/51/00/181195100.db2.gz ZJHFUZBMPCYHHG-UHFFFAOYSA-N 1 0 247.298 0.972 40 70 BCIBRO COC[C@@H](C)NC(=O)C1CC[NH+](C)CC1 ZINC000216922411 385875329 /nfs/dbraw/zinc/87/53/29/385875329.db2.gz LTVUMHPCTCAURS-SECBINFHSA-N 1 0 214.309 0.479 40 70 BCIBRO CS(=O)(=O)N(CC(N)=[NH2+])Cc1ccccc1 ZINC000217346927 385882025 /nfs/dbraw/zinc/88/20/25/385882025.db2.gz MNIISWCZWJSXPC-UHFFFAOYSA-N 1 0 241.316 0.384 40 70 BCIBRO Cc1ccccc1N(CC(N)=[NH2+])S(C)(=O)=O ZINC000217347274 179294669 /nfs/dbraw/zinc/29/46/69/179294669.db2.gz QCZQCYNSDANOOA-UHFFFAOYSA-N 1 0 241.316 0.697 40 70 BCIBRO CCOC(OCC)[SiH2]CCCC[NH3+] ZINC000200072050 347791355 /nfs/dbraw/zinc/79/13/55/347791355.db2.gz WUNMDJICEOAPBR-UHFFFAOYSA-N 1 0 205.374 0.669 40 70 BCIBRO COC[C@@H](C)NC(=O)CC1CC[NH+](C)CC1 ZINC000216900336 385875660 /nfs/dbraw/zinc/87/56/60/385875660.db2.gz RHCCXQQZQZTVCO-SNVBAGLBSA-N 1 0 228.336 0.869 40 70 BCIBRO CS(=O)(=O)N(CC(N)=[NH2+])c1cccc(F)c1 ZINC000217347501 175426048 /nfs/dbraw/zinc/42/60/48/175426048.db2.gz QUTLXMMSCMPBAD-UHFFFAOYSA-N 1 0 245.279 0.528 40 70 BCIBRO COC[C@@H](C)NC(=O)[C@@H]1CCC[N@H+](C)C1 ZINC000216913450 385874440 /nfs/dbraw/zinc/87/44/40/385874440.db2.gz BEIYUPIGNPDBFC-NXEZZACHSA-N 1 0 214.309 0.479 40 70 BCIBRO COC[C@@H](C)NC(=O)[C@H]1CCC[N@H+](C)C1 ZINC000216913498 385874583 /nfs/dbraw/zinc/87/45/83/385874583.db2.gz BEIYUPIGNPDBFC-ZJUUUORDSA-N 1 0 214.309 0.479 40 70 BCIBRO COC[C@H](C)NC(=O)[C@@H]1CCC[N@H+](C)C1 ZINC000216913472 385875301 /nfs/dbraw/zinc/87/53/01/385875301.db2.gz BEIYUPIGNPDBFC-VHSXEESVSA-N 1 0 214.309 0.479 40 70 BCIBRO Cn1nc(C(=O)N2CCCC2)c2c1C[NH2+]CC2 ZINC000216859778 350019808 /nfs/dbraw/zinc/01/98/08/350019808.db2.gz ZOAOJKLSTJNZIG-UHFFFAOYSA-N 1 0 234.303 0.302 40 70 BCIBRO CCS(=O)(=O)N(CC(N)=[NH2+])c1ccccc1 ZINC000217348517 170613234 /nfs/dbraw/zinc/61/32/34/170613234.db2.gz ADDNYQUHFLBDCV-UHFFFAOYSA-N 1 0 241.316 0.779 40 70 BCIBRO COC(=O)c1cccc(OCC(N)=[NH2+])c1 ZINC000217367968 173897157 /nfs/dbraw/zinc/89/71/57/173897157.db2.gz QFFCHYNBXDYRMQ-UHFFFAOYSA-N 1 0 208.217 0.788 40 70 BCIBRO COC[C@H](C)NC(=O)[C@H]1CCC[N@H+](C)C1 ZINC000216913522 385874922 /nfs/dbraw/zinc/87/49/22/385874922.db2.gz BEIYUPIGNPDBFC-UWVGGRQHSA-N 1 0 214.309 0.479 40 70 BCIBRO COC(=O)c1ccccc1OCC(N)=[NH2+] ZINC000217367855 385881094 /nfs/dbraw/zinc/88/10/94/385881094.db2.gz BDAHFXIVNZBVHV-UHFFFAOYSA-N 1 0 208.217 0.788 40 70 BCIBRO CC(=O)Nc1ccc(OCC(N)=[NH2+])cc1 ZINC000217368300 385881271 /nfs/dbraw/zinc/88/12/71/385881271.db2.gz KGMMKUHHVWOVJK-UHFFFAOYSA-N 1 0 207.233 0.960 40 70 BCIBRO COC(=O)c1ccc(OCC(N)=[NH2+])cc1 ZINC000217368073 385881599 /nfs/dbraw/zinc/88/15/99/385881599.db2.gz UYIDVJWQMWHWDE-UHFFFAOYSA-N 1 0 208.217 0.788 40 70 BCIBRO CCN(c1cccc(C(N)=[NH2+])c1)S(C)(=O)=O ZINC000217346670 169942820 /nfs/dbraw/zinc/94/28/20/169942820.db2.gz HSDPBOYGHRJLDI-UHFFFAOYSA-N 1 0 241.316 0.757 40 70 BCIBRO CS(=O)(=O)N(CC(N)=[NH2+])c1ccccc1 ZINC000217346801 175426247 /nfs/dbraw/zinc/42/62/47/175426247.db2.gz QBMGKTBUXURYSV-UHFFFAOYSA-N 1 0 227.289 0.389 40 70 BCIBRO CS(=O)(=O)N(CC(N)=[NH2+])c1ccccc1F ZINC000217347624 175426501 /nfs/dbraw/zinc/42/65/01/175426501.db2.gz IXFLCLHZXWSWKC-UHFFFAOYSA-N 1 0 245.279 0.528 40 70 BCIBRO Cc1ccc(N(CC(N)=[NH2+])S(C)(=O)=O)cc1 ZINC000217347039 385881329 /nfs/dbraw/zinc/88/13/29/385881329.db2.gz XVBKHWPPXZBFJG-UHFFFAOYSA-N 1 0 241.316 0.697 40 70 BCIBRO C[C@H]1CS(=O)(=O)C=C1SC(N)=[NH2+] ZINC000217423507 388372733 /nfs/dbraw/zinc/37/27/33/388372733.db2.gz CORKUQFZCGRTJK-BYPYZUCNSA-N 1 0 206.292 0.519 40 70 BCIBRO CS(=O)(=O)N(CC(N)=[NH2+])c1ccc(F)cc1 ZINC000217347386 175426578 /nfs/dbraw/zinc/42/65/78/175426578.db2.gz RQXAIJDVJPHSTJ-UHFFFAOYSA-N 1 0 245.279 0.528 40 70 BCIBRO Cc1cc(OCC(N)=[NH2+])ccc1NC=O ZINC000217371726 178208892 /nfs/dbraw/zinc/20/88/92/178208892.db2.gz ASUIQVCOPOQMKS-UHFFFAOYSA-N 1 0 207.233 0.878 40 70 BCIBRO COC[C@H](C)NC(=O)C1CC[NH+](C)CC1 ZINC000216922430 385874302 /nfs/dbraw/zinc/87/43/02/385874302.db2.gz LTVUMHPCTCAURS-VIFPVBQESA-N 1 0 214.309 0.479 40 70 BCIBRO CCOCCCNC(=O)[C@H]1CCC[N@H+](C)C1 ZINC000216908621 170378989 /nfs/dbraw/zinc/37/89/89/170378989.db2.gz XTWJIZUPZVYCFP-NSHDSACASA-N 1 0 228.336 0.871 40 70 BCIBRO CCCC[NH2+]CCC[SiH2]C(OC)OC ZINC000201092925 368354294 /nfs/dbraw/zinc/35/42/94/368354294.db2.gz UAMJSSPAMZGBMD-UHFFFAOYSA-N 1 0 219.401 0.930 40 70 BCIBRO