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(NCc1ccc(N2CCCCC2)cc1)C1C[NH+](Cc2ccc(Cl)cc2)C1 ZINC000057776079 570426917 /nfs/dbraw/zinc/42/69/17/570426917.db2.gz HEBUUHYTICIMHB-UHFFFAOYSA-N 1 1 397.950 4.079 40 10 GICBMO CCN(CC)c1ccc(/C=C2\SC(=S)N(C[NH+]3CCCCC3)C2=O)cc1 ZINC000013477023 570848152 /nfs/dbraw/zinc/84/81/52/570848152.db2.gz ZBHAUOMSPWHVJG-JXAWBTAJSA-N 1 1 389.590 4.177 40 10 GICBMO CN(C)c1ccc(C[N@H+](CCCn2ccnc2)Cc2c(F)cccc2F)cc1 ZINC000013991172 570868828 /nfs/dbraw/zinc/86/88/28/570868828.db2.gz QRQSLWBJBICYOE-UHFFFAOYSA-N 1 1 384.474 4.320 40 10 GICBMO CN(C)c1ccc(C[N@@H+](CCCn2ccnc2)Cc2c(F)cccc2F)cc1 ZINC000013991172 570868831 /nfs/dbraw/zinc/86/88/31/570868831.db2.gz QRQSLWBJBICYOE-UHFFFAOYSA-N 1 1 384.474 4.320 40 10 GICBMO CN(C)c1ccc(C[N@@H+](CCCn2ccnc2)Cc2ccc(F)c(F)c2)cc1 ZINC000013991169 570868219 /nfs/dbraw/zinc/86/82/19/570868219.db2.gz WJSGKYXSNSZZKN-UHFFFAOYSA-N 1 1 384.474 4.320 40 10 GICBMO Cc1c(C[N@@H+](C)Cc2ccccc2N2CCOCC2)ccc(N2CCCC2)c1C ZINC000019715816 571037816 /nfs/dbraw/zinc/03/78/16/571037816.db2.gz CRBJDNBLSNCMIS-UHFFFAOYSA-N 1 1 393.575 4.372 40 10 GICBMO C[NH+](C)[C@@H](C(=O)NCc1ccc(N2CCCCC2)cc1)c1ccc(Cl)cc1 ZINC000035316634 570470423 /nfs/dbraw/zinc/47/04/23/570470423.db2.gz QJAFHPOCFDXTJT-OAQYLSRUSA-N 1 1 385.939 4.249 40 10 GICBMO CCN(CC)c1ccc(CNC(=O)c2ccc(Cn3cc[nH+]c3C)cc2)cc1 ZINC000225301449 570562776 /nfs/dbraw/zinc/56/27/76/570562776.db2.gz UXYDVAATLUBZRI-UHFFFAOYSA-N 1 1 376.504 4.016 40 10 GICBMO C[NH+](C)Cc1c2c(ccc1O)occ2C(=O)c1ccc(Br)s1 ZINC000020506770 207199083 /nfs/dbraw/zinc/19/90/83/207199083.db2.gz RSPRTCUDVKIVAM-UHFFFAOYSA-N 1 1 380.263 4.255 40 10 GICBMO CC1CC[NH+]([C@H](c2nnnn2C2CCCCC2)c2ccc(N(C)C)cc2)CC1 ZINC000004847685 570412159 /nfs/dbraw/zinc/41/21/59/570412159.db2.gz UEJUBCPLBNZMBW-NRFANRHFSA-N 1 1 382.556 4.066 40 10 GICBMO CCn1c[nH+]c2cc(NCc3ccc(OC)c(OC[C@H]4CCCO4)c3)ccc21 ZINC000019578313 207138006 /nfs/dbraw/zinc/13/80/06/207138006.db2.gz ZGPIYZONSRKZJD-GOSISDBHSA-N 1 1 381.476 4.235 40 10 GICBMO O=C1/C(=C\c2ccc(Br)cc2)SC(=S)N1C[NH+]1CCCCC1 ZINC000059422890 570656549 /nfs/dbraw/zinc/65/65/49/570656549.db2.gz RBKFZZMVXYHVRJ-GXDHUFHOSA-N 1 1 397.363 4.094 40 10 GICBMO Cc1[nH+]ccn1Cc1ccc(C(=O)NCc2ccc(N3CCCCC3)cc2)cc1 ZINC000044910724 570642300 /nfs/dbraw/zinc/64/23/00/570642300.db2.gz YKMXVPKBIZGXGJ-UHFFFAOYSA-N 1 1 388.515 4.160 40 10 GICBMO CCN(CC)c1ccc(CNC(=O)[C@H]2CCC[N@@H+](Cc3ccc(F)cc3)C2)cc1 ZINC000224202231 570503368 /nfs/dbraw/zinc/50/33/68/570503368.db2.gz LAMWKKSSVBOSEM-NRFANRHFSA-N 1 1 397.538 4.200 40 10 GICBMO CCCN1C(=O)N/C(=C/c2cc(C)n(-c3ccc([NH+](CC)CC)cc3)c2C)C1=O ZINC000409233817 528174132 /nfs/dbraw/zinc/17/41/32/528174132.db2.gz HSWIAHOLPHQINV-RCCKNPSSSA-N 1 1 394.519 4.243 40 10 GICBMO CC1CC[NH+]([C@@H](c2nnnn2C2CCCCC2)c2ccc(N(C)C)cc2)CC1 ZINC000004847686 570411971 /nfs/dbraw/zinc/41/19/71/570411971.db2.gz UEJUBCPLBNZMBW-OAQYLSRUSA-N 1 1 382.556 4.066 40 10 GICBMO CCN(CC)c1ccc(CNC(=O)[C@@H]2CCC[N@@H+](Cc3ccc(F)cc3)C2)cc1 ZINC000224202174 570503422 /nfs/dbraw/zinc/50/34/22/570503422.db2.gz LAMWKKSSVBOSEM-OAQYLSRUSA-N 1 1 397.538 4.200 40 10 GICBMO Cc1cc(C[N@@H+]2C[C@H]3CCC[C@@H](C2)C3(O)c2ccccn2)ccc1N1CCCC1 ZINC000012135164 221157006 /nfs/dbraw/zinc/15/70/06/221157006.db2.gz WRHUIALKSKNVRO-OFFJZUQKSA-N 1 1 391.559 4.110 40 10 GICBMO C[C@@H]1CCC[N@@H+](Cc2ccc(C(=O)NCc3ccc(N4CCCC4)cc3)cc2)C1 ZINC000020462560 570260970 /nfs/dbraw/zinc/26/09/70/570260970.db2.gz MZQPOWJBUUEIPL-HXUWFJFHSA-N 1 1 391.559 4.449 40 10 GICBMO CCn1c[nH+]c2cc(NCc3ccc(OC)c(OC[C@@H]4CCCO4)c3)ccc21 ZINC000019578310 571012194 /nfs/dbraw/zinc/01/21/94/571012194.db2.gz ZGPIYZONSRKZJD-SFHVURJKSA-N 1 1 381.476 4.235 40 10 GICBMO C[C@@H]1C[N@H+](Cc2ccc(F)cc2)CCN1Cc1ccc(N2CCCC2)c(F)c1 ZINC000057731507 222035942 /nfs/dbraw/zinc/03/59/42/222035942.db2.gz FPQYCQFKWNKIPI-GOSISDBHSA-N 1 1 385.502 4.271 40 10 GICBMO C[C@@H]1C[N@@H+](Cc2ccc(F)cc2)CCN1Cc1ccc(N2CCCC2)c(F)c1 ZINC000057731507 222035946 /nfs/dbraw/zinc/03/59/46/222035946.db2.gz FPQYCQFKWNKIPI-GOSISDBHSA-N 1 1 385.502 4.271 40 10 GICBMO C[C@@H]1CN(Cc2ccc(F)cc2)CC[N@@H+]1Cc1ccc(N2CCCC2)c(F)c1 ZINC000057731507 222035948 /nfs/dbraw/zinc/03/59/48/222035948.db2.gz FPQYCQFKWNKIPI-GOSISDBHSA-N 1 1 385.502 4.271 40 10 GICBMO C[C@@H]1CN(Cc2ccc(F)cc2)CC[N@H+]1Cc1ccc(N2CCCC2)c(F)c1 ZINC000057731507 222035951 /nfs/dbraw/zinc/03/59/51/222035951.db2.gz FPQYCQFKWNKIPI-GOSISDBHSA-N 1 1 385.502 4.271 40 10 GICBMO c1coc(C[N@@H+](Cc2ccncc2)C2CCN(c3ccc4c(c3)OCO4)CC2)c1 ZINC000019342299 570976972 /nfs/dbraw/zinc/97/69/72/570976972.db2.gz BZLGMUGGJGZOIB-UHFFFAOYSA-N 1 1 391.471 4.075 40 10 GICBMO Cc1cc(N2CCCC2)c(C)cc1C[N@H+](C)Cc1ccccc1N1CCOCC1 ZINC000019715742 571037960 /nfs/dbraw/zinc/03/79/60/571037960.db2.gz LJRBNPBMFXXABV-UHFFFAOYSA-N 1 1 393.575 4.372 40 10 GICBMO C[C@H]1CCC[N@@H+](Cc2ccc(C(=O)NCc3ccc(N4CCCC4)cc3)cc2)C1 ZINC000020462562 570260946 /nfs/dbraw/zinc/26/09/46/570260946.db2.gz MZQPOWJBUUEIPL-FQEVSTJZSA-N 1 1 391.559 4.449 40 10 GICBMO C[NH+](C)[C@H](C(=O)NCc1ccc(N2CCCCC2)cc1)c1ccc(Cl)cc1 ZINC000035316632 570470249 /nfs/dbraw/zinc/47/02/49/570470249.db2.gz QJAFHPOCFDXTJT-NRFANRHFSA-N 1 1 385.939 4.249 40 10 GICBMO