smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name c1ccc(C[N@H+]2CC[C@H](NCCN3CCCCC3)[C@@H](c3ccccc3)C2)cc1 ZINC000022931252 570379392 /nfs/dbraw/zinc/37/93/92/570379392.db2.gz JRYSXBLVKOMTKC-RPBOFIJWSA-N 1 3 377.576 4.120 40 0 GIABHO c1ccc(C[N@@H+]2CC[C@H](NCCN3CCCCC3)[C@@H](c3ccccc3)C2)cc1 ZINC000022931252 570379395 /nfs/dbraw/zinc/37/93/95/570379395.db2.gz JRYSXBLVKOMTKC-RPBOFIJWSA-N 1 3 377.576 4.120 40 0 GIABHO c1ccc(CN2CC[C@H]([NH2+]CCN3CCCCC3)[C@@H](c3ccccc3)C2)cc1 ZINC000022931252 570379398 /nfs/dbraw/zinc/37/93/98/570379398.db2.gz JRYSXBLVKOMTKC-RPBOFIJWSA-N 1 3 377.576 4.120 40 0 GIABHO COc1ccc(C[N@@H+]2CCC3(C2)CCN(Cc2cccc(OC)c2)CC3)cc1 ZINC000096046638 571097414 /nfs/dbraw/zinc/09/74/14/571097414.db2.gz OUNOCWUNWNMWLO-UHFFFAOYSA-N 1 3 380.532 4.192 40 0 GIABHO COc1ccc(C[N@H+]2CCC3(C2)CCN(Cc2cccc(OC)c2)CC3)cc1 ZINC000096046638 571097417 /nfs/dbraw/zinc/09/74/17/571097417.db2.gz OUNOCWUNWNMWLO-UHFFFAOYSA-N 1 3 380.532 4.192 40 0 GIABHO Cc1ccc(CN2CCC[C@]3(C[N@@H+](Cc4ccccc4)CC34CN(C)C4)CC2)o1 ZINC000306127074 206197411 /nfs/dbraw/zinc/19/74/11/206197411.db2.gz FOAUYCFPLGNUPU-XMMPIXPASA-N 1 3 393.575 4.008 40 0 GIABHO Cc1ccc(CN2CCC[C@]3(C[N@H+](Cc4ccccc4)CC34CN(C)C4)CC2)o1 ZINC000306127074 206197415 /nfs/dbraw/zinc/19/74/15/206197415.db2.gz FOAUYCFPLGNUPU-XMMPIXPASA-N 1 3 393.575 4.008 40 0 GIABHO COc1cc2c(cc1OC)[C@H](CC1=CCN3CCC4=C(C=CCC4)[C@@H]3C1)[NH2+]CC2 ZINC000004972681 204098188 /nfs/dbraw/zinc/09/81/88/204098188.db2.gz VNXARYBCEIRABX-GOTSBHOMSA-N 1 3 392.543 4.332 40 0 GIABHO c1csc(CN2Cc3ccccc3C3(CC[NH+](C4CCOCC4)CC3)C2)c1 ZINC000096242460 570222822 /nfs/dbraw/zinc/22/28/22/570222822.db2.gz NTDHPZLZWXWLHG-UHFFFAOYSA-N 1 3 382.573 4.277 40 0 GIABHO CC1(C)NC(=N)NC(=[NH2+])N1c1ccc(CCCCc2ccccc2Cl)cc1 ZINC000017025525 570937735 /nfs/dbraw/zinc/93/77/35/570937735.db2.gz KZKPDNUUYXTIHM-UHFFFAOYSA-N 1 3 383.927 4.091 40 0 GIABHO C[NH2+]C1CCC2(CC1)CN(Cc1ccc3c(c1)C[C@H](C)O3)Cc1ccccc1O2 ZINC000019498211 570990892 /nfs/dbraw/zinc/99/08/92/570990892.db2.gz GIRFKBVNBPRRRG-SIPIWMQHSA-N 1 3 392.543 4.305 40 0 GIABHO Cc1ccc(CN2CCC[C@@]3(C[N@H+](Cc4ccccc4)CC34CN(C)C4)CC2)o1 ZINC000306127073 209098126 /nfs/dbraw/zinc/09/81/26/209098126.db2.gz FOAUYCFPLGNUPU-DEOSSOPVSA-N 1 3 393.575 4.008 40 0 GIABHO Cc1ccc(CN2CCC[C@@]3(C[N@@H+](Cc4ccccc4)CC34CN(C)C4)CC2)o1 ZINC000306127073 209098124 /nfs/dbraw/zinc/09/81/24/209098124.db2.gz FOAUYCFPLGNUPU-DEOSSOPVSA-N 1 3 393.575 4.008 40 0 GIABHO c1ccc(C[N@H+]2CC[C@@H](NCCN3CCCCC3)[C@@H](c3ccccc3)C2)cc1 ZINC000022931249 570379372 /nfs/dbraw/zinc/37/93/72/570379372.db2.gz JRYSXBLVKOMTKC-JWQCQUIFSA-N 1 3 377.576 4.120 40 0 GIABHO c1ccc(C[N@@H+]2CC[C@@H](NCCN3CCCCC3)[C@@H](c3ccccc3)C2)cc1 ZINC000022931249 570379375 /nfs/dbraw/zinc/37/93/75/570379375.db2.gz JRYSXBLVKOMTKC-JWQCQUIFSA-N 1 3 377.576 4.120 40 0 GIABHO c1ccc(CN2CC[C@@H]([NH2+]CCN3CCCCC3)[C@@H](c3ccccc3)C2)cc1 ZINC000022931249 570379377 /nfs/dbraw/zinc/37/93/77/570379377.db2.gz JRYSXBLVKOMTKC-JWQCQUIFSA-N 1 3 377.576 4.120 40 0 GIABHO OC1(c2ccc(F)cc2)CC[NH+](CC2CCN(Cc3ccccc3)CC2)CC1 ZINC000012363560 570646034 /nfs/dbraw/zinc/64/60/34/570646034.db2.gz SYRWSAIDXADQAX-UHFFFAOYSA-N 1 3 382.523 4.021 40 0 GIABHO COc1cccc(CN2Cc3ccccc3OC3(CCC([NH+](C)C)CC3)C2)c1 ZINC000019583957 207139080 /nfs/dbraw/zinc/13/90/80/207139080.db2.gz ZMUMJMNTASKXCO-UHFFFAOYSA-N 1 3 380.532 4.333 40 0 GIABHO O=C(NCc1ccc(C[NH+]2CCCC2)cc1)c1ccc(CN2CCCCC2)cc1 ZINC000010100617 570565244 /nfs/dbraw/zinc/56/52/44/570565244.db2.gz XJCVDASJFYFIBV-UHFFFAOYSA-N 1 3 391.559 4.198 40 0 GIABHO COc1ccc(CN2CCC(O)(c3ccc(C)cc3)CC2)cc1C[NH+]1CCCC1 ZINC000019208589 207106582 /nfs/dbraw/zinc/10/65/82/207106582.db2.gz PUVZTMZBASNVMY-UHFFFAOYSA-N 1 3 394.559 4.083 40 0 GIABHO COC[C@H]1C[N@H+](Cc2ccsc2)CC12CCN(Cc1ccsc1)CC2 ZINC000585102929 570930943 /nfs/dbraw/zinc/93/09/43/570930943.db2.gz JCNNIIRSHQPHQT-LJQANCHMSA-N 1 3 376.591 4.170 40 0 GIABHO COC[C@H]1C[N@@H+](Cc2ccsc2)CC12CCN(Cc1ccsc1)CC2 ZINC000585102929 570930948 /nfs/dbraw/zinc/93/09/48/570930948.db2.gz JCNNIIRSHQPHQT-LJQANCHMSA-N 1 3 376.591 4.170 40 0 GIABHO O=C(NCc1ccccc1C[NH+]1CCCC1)c1ccc(CN2CCCCC2)cc1 ZINC000021962557 207242879 /nfs/dbraw/zinc/24/28/79/207242879.db2.gz UGSXIBPUUKCESJ-UHFFFAOYSA-N 1 3 391.559 4.198 40 0 GIABHO c1ccc(C[N@H+]2CC[C@@H](NCCN3CCCCC3)[C@H](c3ccccc3)C2)cc1 ZINC000022586525 570348366 /nfs/dbraw/zinc/34/83/66/570348366.db2.gz JRYSXBLVKOMTKC-LOSJGSFVSA-N 1 3 377.576 4.120 40 0 GIABHO c1ccc(C[N@@H+]2CC[C@@H](NCCN3CCCCC3)[C@H](c3ccccc3)C2)cc1 ZINC000022586525 570348369 /nfs/dbraw/zinc/34/83/69/570348369.db2.gz JRYSXBLVKOMTKC-LOSJGSFVSA-N 1 3 377.576 4.120 40 0 GIABHO c1ccc(CN2CC[C@@H]([NH2+]CCN3CCCCC3)[C@H](c3ccccc3)C2)cc1 ZINC000022586525 570348372 /nfs/dbraw/zinc/34/83/72/570348372.db2.gz JRYSXBLVKOMTKC-LOSJGSFVSA-N 1 3 377.576 4.120 40 0 GIABHO COc1ccccc1CN1Cc2ccccc2OC2(CCC([NH+](C)C)CC2)C1 ZINC000019584038 210269927 /nfs/dbraw/zinc/26/99/27/210269927.db2.gz WJEFGPUNLCEXPF-UHFFFAOYSA-N 1 3 380.532 4.333 40 0 GIABHO CC1CCN(CC(C)(C)C[N@H+]2[C@@H]3CC[C@H]2CC(O)(c2ccc(F)cc2)C3)CC1 ZINC000012293152 570633767 /nfs/dbraw/zinc/63/37/67/570633767.db2.gz POTVOMVIGMPPLG-RIKCKFAHSA-N 1 3 388.571 4.398 40 0 GIABHO CC1CCN(CC(C)(C)C[N@@H+]2[C@@H]3CC[C@H]2CC(O)(c2ccc(F)cc2)C3)CC1 ZINC000012293152 570633770 /nfs/dbraw/zinc/63/37/70/570633770.db2.gz POTVOMVIGMPPLG-RIKCKFAHSA-N 1 3 388.571 4.398 40 0 GIABHO c1ccc(C[N@H+]2CC[C@H](NCCN3CCCCC3)[C@H](c3ccccc3)C2)cc1 ZINC000022586521 570348191 /nfs/dbraw/zinc/34/81/91/570348191.db2.gz JRYSXBLVKOMTKC-DQEYMECFSA-N 1 3 377.576 4.120 40 0 GIABHO c1ccc(C[N@@H+]2CC[C@H](NCCN3CCCCC3)[C@H](c3ccccc3)C2)cc1 ZINC000022586521 570348195 /nfs/dbraw/zinc/34/81/95/570348195.db2.gz JRYSXBLVKOMTKC-DQEYMECFSA-N 1 3 377.576 4.120 40 0 GIABHO c1ccc(CN2CC[C@H]([NH2+]CCN3CCCCC3)[C@H](c3ccccc3)C2)cc1 ZINC000022586521 570348197 /nfs/dbraw/zinc/34/81/97/570348197.db2.gz JRYSXBLVKOMTKC-DQEYMECFSA-N 1 3 377.576 4.120 40 0 GIABHO O=C(NCc1cccc(C[NH+]2CCCC2)c1)c1ccc(CN2CCCCC2)cc1 ZINC000032464421 570510961 /nfs/dbraw/zinc/51/09/61/570510961.db2.gz SDSLTHVVPKBNNH-UHFFFAOYSA-N 1 3 391.559 4.198 40 0 GIABHO Cc1cccc(C2(O)CC[NH+](CC3CCN(Cc4ccccc4)CC3)CC2)c1 ZINC000019234506 210232880 /nfs/dbraw/zinc/23/28/80/210232880.db2.gz HTAANBOKQOGXRO-UHFFFAOYSA-N 1 3 378.560 4.191 40 0 GIABHO C[NH2+]C1CCC2(CC1)CN(Cc1cccc(C)c1OC)Cc1ccccc1O2 ZINC000019236019 210233211 /nfs/dbraw/zinc/23/32/11/210233211.db2.gz YMHFYMMMZBMFDY-UHFFFAOYSA-N 1 3 380.532 4.299 40 0 GIABHO C[NH2+]C1CCC2(CC1)CN(Cc1ccc(C)cc1OC)Cc1ccccc1O2 ZINC000019134147 210227412 /nfs/dbraw/zinc/22/74/12/210227412.db2.gz COGJYTNFTPCMHZ-UHFFFAOYSA-N 1 3 380.532 4.299 40 0 GIABHO c1ccc(CN2Cc3ccccc3C3(CC[NH+](C4CCOCC4)CC3)C2)cc1 ZINC000096242461 211322629 /nfs/dbraw/zinc/32/26/29/211322629.db2.gz FYPQOAWWRSUIHA-UHFFFAOYSA-N 1 3 376.544 4.215 40 0 GIABHO COC[C@@H]1C[N@H+](Cc2ccsc2)CC12CCN(Cc1ccsc1)CC2 ZINC000585102928 570931007 /nfs/dbraw/zinc/93/10/07/570931007.db2.gz JCNNIIRSHQPHQT-IBGZPJMESA-N 1 3 376.591 4.170 40 0 GIABHO COC[C@@H]1C[N@@H+](Cc2ccsc2)CC12CCN(Cc1ccsc1)CC2 ZINC000585102928 570931009 /nfs/dbraw/zinc/93/10/09/570931009.db2.gz JCNNIIRSHQPHQT-IBGZPJMESA-N 1 3 376.591 4.170 40 0 GIABHO COc1ccc(CN2Cc3ccccc3OC3(CCC([NH+](C)C)CC3)C2)cc1 ZINC000019584032 571014658 /nfs/dbraw/zinc/01/46/58/571014658.db2.gz WDARABSUWMWKDR-UHFFFAOYSA-N 1 3 380.532 4.333 40 0 GIABHO COC[C@@H]1C[N@H+](Cc2cccs2)CC12CCN(Cc1ccsc1)CC2 ZINC000247822160 570716189 /nfs/dbraw/zinc/71/61/89/570716189.db2.gz DJJMFNATTPEOFW-SFHVURJKSA-N 1 3 376.591 4.170 40 0 GIABHO COC[C@@H]1C[N@@H+](Cc2cccs2)CC12CCN(Cc1ccsc1)CC2 ZINC000247822160 570716191 /nfs/dbraw/zinc/71/61/91/570716191.db2.gz DJJMFNATTPEOFW-SFHVURJKSA-N 1 3 376.591 4.170 40 0 GIABHO COc1ccc(CN2CCC(O)(c3cccc(C)c3)CC2)cc1C[NH+]1CCCC1 ZINC000019234514 570965014 /nfs/dbraw/zinc/96/50/14/570965014.db2.gz AYQRVNDPFXLKEY-UHFFFAOYSA-N 1 3 394.559 4.083 40 0 GIABHO CC[NH+](CC)Cc1ccc(NC(=O)C2CCN(Cc3ccccc3)CC2)cc1 ZINC000039758087 570449513 /nfs/dbraw/zinc/44/95/13/570449513.db2.gz NEDSJUUBEANYHM-UHFFFAOYSA-N 1 3 379.548 4.379 40 0 GIABHO COc1cc2c(cc1OC)[C@@H](CC1=CCN3CCC4=C(C=CCC4)[C@@H]3C1)[NH2+]CC2 ZINC000004972682 570420350 /nfs/dbraw/zinc/42/03/50/570420350.db2.gz VNXARYBCEIRABX-PKTZIBPZSA-N 1 3 392.543 4.332 40 0 GIABHO C[NH2+]C1CCC2(CC1)CN(Cc1ccc3c(c1)C[C@@H](C)O3)Cc1ccccc1O2 ZINC000019498212 570990866 /nfs/dbraw/zinc/99/08/66/570990866.db2.gz GIRFKBVNBPRRRG-KJIJUEMSSA-N 1 3 392.543 4.305 40 0 GIABHO COC[C@H]1C[N@H+](Cc2cccs2)CC12CCN(Cc1ccsc1)CC2 ZINC000247822157 570716137 /nfs/dbraw/zinc/71/61/37/570716137.db2.gz DJJMFNATTPEOFW-GOSISDBHSA-N 1 3 376.591 4.170 40 0 GIABHO COC[C@H]1C[N@@H+](Cc2cccs2)CC12CCN(Cc1ccsc1)CC2 ZINC000247822157 570716140 /nfs/dbraw/zinc/71/61/40/570716140.db2.gz DJJMFNATTPEOFW-GOSISDBHSA-N 1 3 376.591 4.170 40 0 GIABHO