smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CC(C)C[C@@H](C)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1	ZINC000036286718	209246501	/nfs/dbraw/zinc/24/65/01/209246501.db2.gz	PUZQCAIXBLYSBU-KEYYUXOJSA-N	0	1	392.500	0.434	1	0		GCAFMN
CC[C@@H](N[C@@H](CC(C)C)C(=O)N[C@@H](CCCC[NH3+])C(=O)NC)[P@@](=O)([O-])O	ZINC000003800967	204020197	/nfs/dbraw/zinc/02/01/97/204020197.db2.gz	KDEJBQFBTRARSA-IHRRRGAJSA-N	0	1	394.453	0.264	1	0		GCAFMN
CC[C@@H](N[C@@H](CC(C)C)C(=O)N[C@@H](CCCC[NH3+])C(=O)NC)[P@](=O)([O-])O	ZINC000003800967	204020202	/nfs/dbraw/zinc/02/02/02/204020202.db2.gz	KDEJBQFBTRARSA-IHRRRGAJSA-N	0	1	394.453	0.264	1	0		GCAFMN
CNC(=S)SCN1C(=O)CC[C@@H](N2C(=O)c3ccccc3C2=O)C1=O	ZINC000040865501	205074272	/nfs/dbraw/zinc/07/42/72/205074272.db2.gz	VBFSOUGMLULIHT-LLVKDONJSA-N	0	1	377.447	0.995	1	0		GCAFMN
CN1CC[NH2+]C[C@@H]1c1nc(C(=O)NCc2ccc(F)cc2)c([O-])c(=O)n1C	ZINC000023361061	210442398	/nfs/dbraw/zinc/44/23/98/210442398.db2.gz	AHOZQSJDGWQTGZ-CYBMUJFWSA-N	0	1	375.404	0.131	1	0		GCAFMN
C[C@H]1O[C@@H](n2cc(I)c3c2nc[nH]c3=S)[C@H](O)[C@@H]1O	ZINC000013809470	210091908	/nfs/dbraw/zinc/09/19/08/210091908.db2.gz	HEWXNIBCOMJVAR-TZQXKBMNSA-N	0	1	393.206	0.964	1	0		GCAFMN
Cc1nn(C)c2c1nc(-c1ccc(S(=O)(=O)NCCN(C)C)cc1)[nH]c2=O	ZINC000028109797	204866247	/nfs/dbraw/zinc/86/62/47/204866247.db2.gz	VJMFZOZQSXGBBS-UHFFFAOYSA-N	0	1	390.469	0.472	1	0		GCAFMN
O=C([O-])c1cn2c3c(cc(N4CC[NH+](CCO)CC4)cc3c1=O)SCC2	ZINC000001613495	209333358	/nfs/dbraw/zinc/33/33/58/209333358.db2.gz	GXFCQEKUIXNUFP-UHFFFAOYSA-N	0	1	375.450	0.920	1	0		GCAFMN
N[C@@H](Cc1ccsc1)C(=O)N[C@@H](CCCC[NH3+])C(=O)N1CCC[C@H]1C(=O)[O-]	ZINC000040556720	205066983	/nfs/dbraw/zinc/06/69/83/205066983.db2.gz	JEMRVQYLVMUHQJ-KKUMJFAQSA-N	0	1	396.513	0.307	1	0		GCAFMN
NC(=[NH2+])c1ccc(C[C@@H](N)C(=O)Nc2cccc(C(=O)NCCC(=O)[O-])c2)cc1	ZINC000013730661	210086577	/nfs/dbraw/zinc/08/65/77/210086577.db2.gz	BBTXJCGFPCHCFR-MRXNPFEDSA-N	0	1	397.435	0.684	1	0		GCAFMN
COc1ccc2c(c1OC)[C@@]13CCN(C)[C@@]14C[C@@H]2O[C@@]4(O)[C@@H](OC)[C@@H](O)C3	ZINC000095918759	291101700	/nfs/dbraw/zinc/10/17/00/291101700.db2.gz	WOGSBUNWOTVHQN-XTBWBWPPSA-N	0	1	377.437	0.959	1	0	biogenic,in-vitro	GCAFMN
CC(=O)NC[C@@H]1CC(c2ccc(N3CCN(C(=O)CO)CC3)c(F)c2)=NO1	ZINC000001489324	209330950	/nfs/dbraw/zinc/33/09/50/209330950.db2.gz	RFKHLOXCTWUEKQ-AWEZNQCLSA-N	0	1	378.404	0.096	1	0		GCAFMN
CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)[C@H]([NH3+])c3ccc4c(c3)CCO4)[C@@H]2SC1	ZINC000040488895	205067087	/nfs/dbraw/zinc/06/70/87/205067087.db2.gz	YWNGHNYMFUOGEL-XNJGSVPQSA-N	0	1	389.433	0.380	1	0		GCAFMN
CNC(=O)c1nc(-c2cnc(N)c(S(=O)(=O)Nc3ccccc3)c2)cnc1N	ZINC000095575392	211278759	/nfs/dbraw/zinc/27/87/59/211278759.db2.gz	SJDBWPYLVNUYFJ-UHFFFAOYSA-N	0	1	399.436	0.863	1	0		GCAFMN
O=c1[nH]c(=O)n(CCCCN2CCN(c3ncccn3)CC2)c2c1CCCC2	ZINC000013860437	210094634	/nfs/dbraw/zinc/09/46/34/210094634.db2.gz	ZMYHFZAJCCTFDP-UHFFFAOYSA-N	0	1	384.484	0.808	1	0		GCAFMN
NS(=O)(=O)c1cccc([N-]S(=O)(=O)c2ccc(NC(=O)C[NH3+])cc2)c1	ZINC000013800463	210091836	/nfs/dbraw/zinc/09/18/36/210091836.db2.gz	ARKRQADAPHFWFT-UHFFFAOYSA-N	0	1	384.439	0.032	1	0		GCAFMN
CC1(C)NS(=O)(=O)Cn2c(=O)c(O)c(C(=O)NCc3ccc(F)cc3)nc21	ZINC000036518840	205017629	/nfs/dbraw/zinc/01/76/29/205017629.db2.gz	GCUBYHZIHVJKSE-UHFFFAOYSA-N	0	1	396.400	0.144	1	0		GCAFMN
CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)[C@H]([NH3+])c3ccc4c(c3)OCO4)[C@@H]2SC1	ZINC000040709702	205067196	/nfs/dbraw/zinc/06/71/96/205067196.db2.gz	APIJQNGYGVYKQR-HSMVNMDESA-N	0	1	391.405	0.174	1	0		GCAFMN
CC1=C(C(=O)[O-])N2C(=O)[C@H](NC(=O)[C@H]([NH3+])c3ccc4c(c3)OCO4)[C@@H]2SC1	ZINC000040709706	205067284	/nfs/dbraw/zinc/06/72/84/205067284.db2.gz	APIJQNGYGVYKQR-WQGACYEGSA-N	0	1	391.405	0.174	1	0		GCAFMN
C[C@H](NC(=O)c1nc[nH]c1C(=O)NCC(=O)OC(C)(C)C)C(=O)OC(C)(C)C	ZINC000015924586	204584164	/nfs/dbraw/zinc/58/41/64/204584164.db2.gz	PEAWEDCBCQSYDB-JTQLQIEISA-N	0	1	396.444	0.941	3	0		GCAFMN
COc1ccc(CC(=O)N2CCN(C(C)=O)C[C@@H]2CN2CC[C@@H](O)C2)cc1	ZINC000026282791	207311640	/nfs/dbraw/zinc/31/16/40/207311640.db2.gz	KPROYTOCROSGBH-ZWKOTPCHSA-N	0	1	375.469	0.364	1	0		GCAFMN
NS(=O)(=O)c1ccc([N-]S(=O)(=O)c2ccc(NC(=O)C[NH3+])cc2)cc1	ZINC000013800461	221288983	/nfs/dbraw/zinc/28/89/83/221288983.db2.gz	CPMVWEHWZXUYFV-UHFFFAOYSA-N	0	1	384.439	0.032	1	0		GCAFMN
CN1C(=O)C[C@@H](C(=O)N[C@H](Cc2cnc[nH]2)C(=O)OCc2ccccc2)NC1=O	ZINC000026263896	206301676	/nfs/dbraw/zinc/30/16/76/206301676.db2.gz	FQMLBKZTDAHLHQ-LSDHHAIUSA-N	0	1	399.407	0.121	1	0		GCAFMN
Cc1oc2ncn(CC(C)C)c(=O)c2c1C(=O)NCCN1CCN(C)CC1	ZINC000065329715	222122900	/nfs/dbraw/zinc/12/29/00/222122900.db2.gz	NANXAQVNXSMRSA-UHFFFAOYSA-N	0	1	375.473	0.931	1	0		GCAFMN
OCC(CO)OCn1cc(I)c2c1ncnc2NO	ZINC000026143788	207310360	/nfs/dbraw/zinc/31/03/60/207310360.db2.gz	YWVXVZIHFIURBJ-UHFFFAOYSA-N	0	1	380.142	0.164	1	0		GCAFMN
COc1cccc(CC(=O)N2CCN(C(C)=O)C[C@@H]2CN2CC[C@H](O)C2)c1	ZINC000026286815	207311934	/nfs/dbraw/zinc/31/19/34/207311934.db2.gz	HVIIWHNRMPBXJH-ROUUACIJSA-N	0	1	375.469	0.364	1	0		GCAFMN
CC(=O)N1CCN(C(=O)Cc2cc(F)cc(F)c2)[C@H](CN2CC[C@@H](O)C2)C1	ZINC000026290764	207312358	/nfs/dbraw/zinc/31/23/58/207312358.db2.gz	WLZKXQIQNDDGFA-QZTJIDSGSA-N	0	1	381.423	0.633	1	0		GCAFMN
CC(C)C[C@H](C)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1	ZINC000036286722	212160128	/nfs/dbraw/zinc/16/01/28/212160128.db2.gz	PUZQCAIXBLYSBU-ZQIUZPCESA-N	0	1	392.500	0.434	1	0		GCAFMN
CC(C)n1c2cc(N)c(F)cc2n(C(=O)NCCN2CCN(C)CC2)c1=O	ZINC000022939373	207267411	/nfs/dbraw/zinc/26/74/11/207267411.db2.gz	PTNZPCZNDRLIPS-UHFFFAOYSA-N	0	1	378.452	0.910	1	0		GCAFMN
CCOC(=O)C(CC(=O)c1cc(OC)ccc1N)(NC(C)=O)C(=O)OCC	ZINC000026643843	207317725	/nfs/dbraw/zinc/31/77/25/207317725.db2.gz	MNFIBMCZYKCXOB-UHFFFAOYSA-N	0	1	380.397	0.851	1	0		GCAFMN
CC1(C)S[C@H]2[C@@H](NC(=O)[C@@H]([NH3+])c3ccc4c(c3)OCO4)C(=O)N2[C@@H]1C(=O)[O-]	ZINC000027331635	207323212	/nfs/dbraw/zinc/32/32/12/207323212.db2.gz	OJRFCVKRBOKGRG-OHTBPHCPSA-N	0	1	393.421	0.047	1	0		GCAFMN
Cc1cc(C)nc(NS(=O)(=O)c2ccc(Nc3nncc(=O)n3N)cc2)n1	ZINC000001658565	212252803	/nfs/dbraw/zinc/25/28/03/212252803.db2.gz	JKMPHQOEQZIUEO-UHFFFAOYSA-N	0	1	388.413	0.303	1	0		GCAFMN
CC1=C(C(=O)[O-])N2C(=O)[C@H](NC(=O)[C@@H]([NH3+])c3ccc4c(c3)CCO4)[C@@H]2SC1	ZINC000027327707	207323252	/nfs/dbraw/zinc/32/32/52/207323252.db2.gz	YWNGHNYMFUOGEL-DCGLDWPTSA-N	0	1	389.433	0.380	1	0		GCAFMN