Pose List

Pose	Smiles
P1 "d0135a"	CCC(=O)NCc1nnc2n1CCCC2
P2 "d0153a"	CNS(=O)(=O)c1ccccc1Cl
P3 "d0153b"	CNS(=O)(=O)c1ccccc1Cl
P4 "d0160a"	Cc1cn[nH]c1-c1ccncc1
P5 "d0160b"	Cc1cn[nH]c1-c1ccncc1
P6 "d0160c"	Cc1cn[nH]c1-c1ccncc1
P7 "d0162a"	CC(=O)Nc1ccc(-c2csc(N)n2)cc1
P8 "d0172a"	CS(=O)(=O)NC1CCCC1
P9 "d0174a"	CCS(=O)(=O)NCc1ccc2c(c1)OCO2
P10 "d0176a"	O=C(c1c(F)cccc1F)N1CCCCCC1
P11 "d0191a"	c1cncc(Cn2cccc2)c1
P12 "d0210a"	O=S(=O)(c1ccc(F)cc1)N1CCNCC1
P13 "d0210b"	O=S(=O)(c1ccc(F)cc1)N1CCNCC1
P14 "d0248a"	CC(C)(CO)NC(=O)c1cccc(Cl)c1
P15 "d0249a"	CC(=O)Nc1ccc(Nc2ccccc2)cc1
P16 "d0250a"	CCn1c(NC(C)=O)nc2ccccc21
P17 "d0253a"	Cc1nn(C)c(C)c1NS(=O)(=O)c1cccc(F)c1
P18 "d0254a"	Cc1ccc(NC(=O)[C@@H]2CCCO2)nc1
P19 "d0258a"	O=S1(=O)CCCN1Cc1cccc(F)c1
P20 "d0264a"	Cc1nc(C)c([C@H](C)NC(=O)C(C)C)s1
P21 "d0279a"	Fc1ccc(NC2CCOCC2)nc1
P22 "d0283a"	CNS(=O)(=O)CC1CCCCC1
P23 "d0288a"	CNC(=O)c1cnc(C)s1
P24 "d0323a"	Clc1cccc2nc[nH]c12
P25 "d0376a"	CC(C)N1CCN(C(=O)c2cccs2)CC1
P26 "d0378a"	N#CCc1nccn1CC(F)(F)F
P27 "d0379a"	Cc1cc(Cn2nc(C)ccc2=O)on1
P28 "d0379b"	Cc1cc(Cn2nc(C)ccc2=O)on1
P29 "d0411a"	COc1ccccc1-c1nnco1
P30 "d0411b"	COc1ccccc1-c1nnco1
P31 "d0414a"	Fc1cn[nH]c1
P32 "d0428a"	CC(=O)NCC1(O)CCCC1
P33 "d0471a"	c1ncc2c(n1)C[C@H]1CC[C@@H]2N1
P34 "d0472a"	Nc1cccnc1-n1cccc1
P35 "d0472b"	Nc1cccnc1-n1cccc1
P36 "d0479a"	O=S1(=O)CCN(Cc2ccco2)CC1
P37 "d0503a"	COC1CN(S(=O)(=O)N2CCCC2)C1
P38 "d0566a"	Cc1cccc(O[C@H]2CCN(C)C2=O)c1F
P39 "d0567a"	CNS(=O)(=O)c1cccc(C)c1F
P40 "d0571a"	Cn1ccnc1-c1noc(C2CCC2)n1
P41 "d0587a"	CN(C[C@H]1CCOC1)c1ncncc1Cl
P42 "d0612a"	NC(=O)N1CCN(c2ccc(F)cc2)CC1
P43 "d0615a"	Cc1ncc(CNc2cncc(F)c2)s1
P44 "d0615b"	Cc1ncc(CNc2cncc(F)c2)s1
P45 "d0644a"	COc1ccc(C(=O)C2CCNCC2)cc1
P46 "d0693a"	N#Cc1ccc(Cn2cnc3ccccc32)cc1
P47 "d0741a"	NC(=S)Nc1ccccc1OC(F)(F)F
P48 "d0749a"	CN(Cc1cccc(F)c1)S(N)(=O)=O
P49 "d0759a"	O=C(c1ccc2c(c1)OCO2)N1CCCCCC1
P50 "d0771a"	O=C(CCC1CCCCC1)N1CCOCC1
P51 "d0781a"	O=C(c1ccco1)N1CCN(C(=O)C2CC2)CC1
P52 "d0787a"	CC1CCN(C(=O)c2cc3ccccc3o2)CC1
P53 "d0789a"	CC1=NN(c2cccc(N)c2)C(=O)C1
P54 "d0825a"	NS(=O)(=O)c1cnc2cccnn12
P55 "d0825b"	NS(=O)(=O)c1cnc2cccnn12
P56 "d0825c"	NS(=O)(=O)c1cnc2cccnn12
P57 "d0829a"	CC(=O)NCc1cn[nH]c1
P58 "d0843a"	C[C@@H](N)c1ccc(NC(=O)C2CC2)cc1
P59 "d0851a"	C[C@H]1CCC[C@@H](CO)N1S(C)(=O)=O
P60 "d0851b"	C[C@H]1CCC[C@@H](CO)N1S(C)(=O)=O
P61 "d0866a"	C[C@@H]1[C@H](C(=O)N2CCCC2)CCCN1S(C)(=O)=O
P62 "d0963a"	Ic1cn[nH]c1
P63 "d1037a"	O=S1(=O)CC(O)C1
P64 "d1037b"	O=S1(=O)CC(O)C1
P65 "d1037c"	O=S1(=O)CC(O)C1
P66 "d1046a"	O=c1cccn[nH]1
P67 "d1073a"	Nc1ccon1
P68 "d1094a"	Brc1ncccn1
P69 "d1149a"	NC(c1ccccc1)c1ccccc1
P70 "d1192a"	O=C1CCN(c2ccccn2)CC1
P71 "d1196a"	O=C1NC2(CCCC2)Nc2ccccc21
P72 "d1212a"	Cc1ccc(CCNc2ccccc2)cn1
P73 "d1217a"	CCn1cnc2ccccc21
P74 "z0041a"	CNC(=O)c1cn(C)c2ccccc12
P75 "z0041b"	CNC(=O)c1cn(C)c2ccccc12
P76 "z0052a"	OCCN1CCOCC1
P77 "z0103a"	CC(=O)NCc1ncc[nH]1
P78 "z0107a"	COc1cccc2[nH]ccc12
P79 "z0107b"	COc1cccc2[nH]ccc12
P80 "z0111a"	CNc1nccc2ccccc12
P81 "z0111b"	CNc1nccc2ccccc12
P82 "z0112a"	O=c1ccc(OC(F)F)c[nH]1
P83 "z0136a"	CC(=O)Nc1cccc2cc[nH]c12
P84 "z0136b"	CC(=O)Nc1cccc2cc[nH]c12
P85 "z0136c"	CC(=O)Nc1cccc2cc[nH]c12
P86 "z0136d"	CC(=O)Nc1cccc2cc[nH]c12
P87 "z0165a"	CN1CCCc2ccc(S(N)(=O)=O)cc21
P88 "z0176a"	C[C@@H](N)c1nc(Cc2ccccc2)no1
P89 "z0176b"	C[C@@H](N)c1nc(Cc2ccccc2)no1
P90 "z0184a"	COc1ccc(NC(=O)CN)cc1
P91 "z0184b"	COc1ccc(NC(=O)CN)cc1
P92 "z0186a"	Cc1ccc(F)c(C(=O)N2CCN[C@H](C)C2)c1
P93 "z0187a"	CN(C(=O)[C@H]1CCNC1)c1ccccc1
P94 "z0193a"	CS(=O)(=O)NC1CCNCC1
P95 "z0200a"	CNC(=O)[C@H]1CCCc2sc(C)nc21
P96 "z0207a"	C[C@H](CO)N(C)c1ncc(Cl)cn1
P97 "z0211a"	C[C@H](O)CNC(=O)Nc1ccccc1
P98 "z0211b"	C[C@H](O)CNC(=O)Nc1ccccc1
P99 "z0215a"	Fc1ccc(-c2cc[nH]n2)nc1
P100 "z0221a"	Cc1cccc(O)c1NC(=O)c1ccncc1F
P101 "z0252a"	C[C@H](O)CNCc1ccc2c(c1)OCO2
P102 "z0264a"	NC(=O)N1CCN(c2ccc(F)cc2)CC1
P103 "z0264b"	NC(=O)N1CCN(c2ccc(F)cc2)CC1
P104 "z0266a"	CC(=O)Nc1cccc(NC(N)=O)c1
P105 "z0283a"	C[C@H]1CN(C(=O)Cn2cccn2)CCO1
P106 "z0307a"	Cc1nc(-c2cccc(N)c2)no1
P107 "z0307b"	Cc1nc(-c2cccc(N)c2)no1
P108 "z0309a"	COc1ccc(C)cc1NC(=O)CN
P109 "z0342a"	CNCc1cnn(-c2ccccc2)c1
P110 "z0351a"	CC(=O)c1cccc(NC(=O)N2CCOCC2)c1
P111 "z0354a"	CC(=O)N1CCN(c2ccc(Cl)cc2)CC1
P112 "z0364a"	CC(=O)N[C@H]1CNc2ccccc2C1
P113 "z0364b"	CC(=O)N[C@H]1CNc2ccccc2C1
P114 "z0375a"	Cc1nccn1Cc1cccc(C#N)c1
P115 "z0384a"	CCC(=O)Nc1nc(C)cs1
P116 "z0386a"	Cc1ccc(F)cc1NC(=O)c1ccncc1
P117 "z0397a"	O=C1CN(C(=O)COc2ccccc2)CCN1
P118 "z0411a"	COc1ccc(NC(=O)Nc2ccncc2)cc1
P119 "z0411b"	COc1ccc(NC(=O)Nc2ccncc2)cc1
P120 "z0415a"	Fc1cccc([C@@H]2CCCCN2)c1
P121 "z0418a"	CC1=NN(c2cccc(N)c2)C(=O)C1
P122 "z0437a"	Fc1ccccc1CNC1CCOCC1
P123 "z0437b"	Fc1ccccc1CNC1CCOCC1
P124 "z0471a"	O=C(c1cn[nH]c1)N1CCOCC1
P125 "z0480a"	Cc1cc(Br)ccc1C(=O)NC[C@@H](C)O
P126 "z0481a"	Fc1ccccc1NCc1cc[nH]n1
P127 "z0481b"	Fc1ccccc1NCc1cc[nH]n1
P128 "z0481c"	Fc1ccccc1NCc1cc[nH]n1
P129 "z0483a"	CN1CCN(C(=O)Nc2ccc(F)cc2)CC1
P130 "z0486a"	O=C(Nc1ccccc1)Nc1cccnc1
P131 "z0486b"	O=C(Nc1ccccc1)Nc1cccnc1
P132 "z0496a"	Cc1ccc(-c2nc(N)sc2C)cc1C
P133 "z0496b"	Cc1ccc(-c2nc(N)sc2C)cc1C
P134 "z0498a"	CC1=NN(c2ccccc2)C(=O)C1
P135 "z0501a"	Cc1ccccc1CC(N)=O
P136 "z0501b"	Cc1ccccc1CC(N)=O
P137 "z0519a"	COc1ccc(CC[C@@]2(C)NC(=O)NC2=O)cc1
P138 "z0521a"	CCN(CC)c1cc(C)nc2ncnn12
P139 "z0553a"	CN(C)C(=O)Cn1cnc(N)n1
P140 "z0581a"	CC(=O)N1CCOc2ccccc2C1
P141 "z0581b"	CC(=O)N1CCOc2ccccc2C1
P142 "z0594a"	CN(C)C(=O)COc1ccc(N)c(F)c1
P143 "z0625a"	Cc1cc(F)ccc1CS(N)(=O)=O
P144 "z0625b"	Cc1cc(F)ccc1CS(N)(=O)=O
P145 "z0625c"	Cc1cc(F)ccc1CS(N)(=O)=O
P146 "z0625d"	Cc1cc(F)ccc1CS(N)(=O)=O
P147 "z0628a"	CCOC(=O)c1cn[nH]c1
P148 "z0637a"	Cc1cccc(NC[C@@H]2CCNC2)n1
P149 "z0651a"	COC(=O)[C@]1(c2ccc(F)cc2)CCCNC1
P150 "z0653a"	Cn1cc([C@@H]2CCC[C@@H]2CO)cn1
P151 "z0659a"	CC(=O)N1[C@@H]2CC[C@H]1c1cccnc1C2
P152 "z0668a"	C[C@]1(C(N)=O)CCCN1S(C)(=O)=O
P153 "z0673a"	COC(=O)[C@@]1(Cc2ccc(F)cc2)CCNC1
P154 "z0702a"	COC(=O)[C@@]1(c2ccc(C)cc2)CCNC1
P155 "z0736a"	OC[C@H]1CNC[C@H]1c1ccccc1F
P156 "z0736b"	OC[C@H]1CNC[C@H]1c1ccccc1F
P157 "z0756a"	Ic1cn[nH]c1
P158 "z0764a"	CS(=O)(=O)c1ccc(Br)cc1
P159 "z0764b"	CS(=O)(=O)c1ccc(Br)cc1
P160 "z0767a"	OCCn1cc(Br)cn1
P161 "z0812a"	O=C1CCC(=O)N1
P162 "z0821a"	OCC1CC1
P163 "z0835a"	NC1CCCC1
P164 "z0858a"	CCC(=O)NO
P165 "z0858b"	CCC(=O)NO
P166 "z0875a"	N#Cc1c[nH]cn1
P167 "z0875b"	N#Cc1c[nH]cn1
P168 "z0875c"	N#Cc1c[nH]cn1
P169 "z0875d"	N#Cc1c[nH]cn1
P170 "z0881a"	Cc1cc2ccccc2nc1N
P171 "z0881b"	Cc1cc2ccccc2nc1N
P172 "z0892a"	CCc1ccc(NC2=NCCCS2)cc1
P173 "z0892b"	CCc1ccc(NC2=NCCCS2)cc1
P174 "z0892c"	CCc1ccc(NC2=NCCCS2)cc1
P175 "z0892d"	CCc1ccc(NC2=NCCCS2)cc1
P176 "z0892e"	CCc1ccc(NC2=NCCCS2)cc1
P177 "z0898a"	O=C(c1ccccc1F)N1CCNCC1
P178 "z0900a"	C[C@H]1C(=O)NC(=O)N1c1ccc(Cl)cc1
P179 "z0900b"	C[C@H]1C(=O)NC(=O)N1c1ccc(Cl)cc1
P180 "z0900c"	C[C@H]1C(=O)NC(=O)N1c1ccc(Cl)cc1
P181 "z0903a"	O=C1NC(=O)[C@@]2(CCc3ccccc32)N1
P182 "z0903b"	O=C1NC(=O)[C@@]2(CCc3ccccc32)N1
P183 "z0903c"	O=C1NC(=O)[C@@]2(CCc3ccccc32)N1
P184 "z0903d"	O=C1NC(=O)[C@@]2(CCc3ccccc32)N1
P185 "z0904a"	CC(=O)c1ccc2c(c1)CCCN2
P186 "z0910a"	O=C(NC1CC1)c1ccccc1O
P187 "z0910b"	O=C(NC1CC1)c1ccccc1O
P188 "z0920a"	Cn1c(N)nc2ccccc21
P189 "z0920b"	Cn1c(N)nc2ccccc21
P190 "z0922a"	CC1(C)OC(=O)c2cc(Br)c(O)cc2O1
P191 "z0922b"	CC1(C)OC(=O)c2cc(Br)c(O)cc2O1
P192 "z0922c"	CC1(C)OC(=O)c2cc(Br)c(O)cc2O1
P193 "z0927a"	Cn1nc(C(F)(F)F)cc1O
P194 "z0927b"	Cn1nc(C(F)(F)F)cc1O
P195 "z0936a"	Cc1cc(-c2ccccc2)n[nH]1
P196 "z0968a"	Oc1cnc(-c2ccccc2)nc1
P197 "z0987a"	CNC(=O)c1cccc2cc[nH]c12
P198 "z0991a"	CS(=O)(=O)N[C@@H]1CCOc2ccccc21
P199 "z0991b"	CS(=O)(=O)N[C@@H]1CCOc2ccccc21
P200 "z0993a"	NC(=O)c1ccnc(NC2CC=CC2)c1
P201 "z0993b"	NC(=O)c1ccnc(NC2CC=CC2)c1
P202 "z0995a"	C[C@H](N)c1cn(-c2ccccc2)nn1
P203 "z0999a"	Cn1nc(C(N)=O)c2ccccc21
P204 "z1015a"	CCC(=O)Nc1cccc(N)c1C
P205 "z1018a"	O=C(NCCN1CCCC1=O)Nc1ccccc1
P206 "z1024a"	Cc1nn(C)c(C)c1CC(N)=O
P207 "z1040a"	CNc1ccc2ccccc2n1
P208 "z1040b"	CNc1ccc2ccccc2n1
P209 "z1041a"	COc1ccccc1NC(N)=S
P210 "z1047a"	CC1(C)NCC[C@@H]1c1ccc(F)cc1
P211 "5i3p-a"	COc1cccc(S(=O)(=O)NC(=O)c2cc(-c3ccc(C#CCO)s3)c(OC)cc2OC)c1
P212 "6ld2-a"	CO[C@H]1C[C@H](OC)[C@H](c2cccs2)C[C@@H]1C(=O)O
P213 "5hn0-a"	O=C(O)Cc1ccc(O)c(-c2ccccc2)c1
P214 "5f41-a"	COc1ccc(CC(=O)O)cc1-c1ccsc1
P215 "6h80-a"	COc1ccc(CC(=O)O)cc1-c1cccs1
P216 "5hmy-a"	O=C(O)Cc1cc(CC(=O)O)cc(-c2ccc(C#CCO)s2)c1
P217 "3vws-a"	Cc1oc2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc2c1C(=O)O
P218 "3vws-b"	Cc1oc2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc2c1C(=O)O
P219 "6izx-a"	CC(=O)Oc1ccc2oc(=O)sc2c1
P220 "6izx-b"	CC(=O)Oc1ccc2oc(=O)sc2c1
P221 "5i3q-a"	COc1cc(C)c(C(=O)NS(=O)(=O)c2cccc3cccnc23)cc1-c1ccc(C#CCO)s1
P222 "5iq6-a"	O=C(N[C@@H](Cc1ccc(O)cc1)C(=O)O)c1cc(-c2ccccc2)c(=O)n2c1sc1ccc(OC3CCCCC3)cc12
P223 "5hmx-a"	O=C(O)Cc1cc(CC(=O)O)cc(-c2cccs2)c1
P224 "5hmx-b"	O=C(O)Cc1cc(CC(=O)O)cc(-c2cccs2)c1
P225 "5k5m-a"	COc1cccc(S(=O)(=O)NC(=O)c2cc(-c3ccc(C#CCO)s3)c(OC)cc2OC)c1
P226 "6xd0-a"	O=C(Cc1ccccc1Nc1c(Cl)cccc1Cl)NC1(C(=O)O)Cc2ccccc2C1
P227 "5hmz-a"	COc1cc(C)c(C(=O)NS(C)(=O)=O)cc1-c1ccc(C#CCO)s1
P228 "6izz-a"	CC(=O)Oc1ccc2oc(=O)sc2c1
P229 "5hmw-a"	O=C(O)Cc1cc(CC(=O)O)cc(-c2ccccc2)c1
P230 "5hmw-b"	O=C(O)Cc1cc(CC(=O)O)cc(-c2ccccc2)c1
P231 "5f3z-a"	COc1ccc(CC(=O)O)cc1-c1cccs1
P232 "6h9r-a"	COc1ccc(CC(=O)O)cc1-c1cccs1
P233 "6xd1-a"	CCCCN(Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1)C(=O)N1CCN(C(=O)C(C)(c2ccccc2)c2ccccc2)[C@@H](C(=O)O)C1
P234 "5f3t-a"	COc1ccc(CC(=O)O)cc1-c1ccccc1
P264 "d1325a"	Cc1ccc(NC(=O)c2ccncc2)c2cccnc12
P265 "d1325b"	Cc1ccc(NC(=O)c2ccncc2)c2cccnc12
P266 "d1325c"	Cc1ccc(NC(=O)c2ccncc2)c2cccnc12
P267 "d1351a"	O=C(Nc1ccc(Cl)c2ncccc12)c1ccncc1
P268 "d1351b"	O=C(Nc1ccc(Cl)c2ncccc12)c1ccncc1
P269 "d1351c"	O=C(Nc1ccc(Cl)c2ncccc12)c1ccncc1
P329 "z1070a"	CCS(=O)(=O)NC[C@H]1CC(=O)N(c2ccc(Cl)cc2)C1
P330 "z1070b"	CCS(=O)(=O)NC[C@H]1CC(=O)N(c2ccc(Cl)cc2)C1
P331 "z1082a"	CC(C)(CO)NC(=O)c1csc(-c2ccsc2)n1
P332 "z1089a"	C[C@H](O)CNC(=O)Nc1cccc2cccnc12
P333 "z1090a"	CCS(=O)(=O)NCc1nc2cc(Cl)ccc2[nH]1
P334	c1nc(CCNC2=NCCCS2)no1
P335	c1nc(CCNC2=NCCCS2)no1
P336	c1ncn(CCNC2=NCCCS2)n1
P337	c1noc(CCNC2=NCCCS2)n1
P338	C[C@@H]1CCSC(NCCc2ncon2)=N1
P339	C[C@@H]1CCSC(NCCc2ncon2)=N1
P340	C[C@@H]1CN=C(NCCc2ncon2)SC1
P341	C[C@@H]1CN=C(NCCc2ncno2)SC1
P342	C[C@H](CNC1=NCCCS1)c1ncon1
P343	c1cc2cc(N3CCCCCC3)ccc2[nH]1
P344	c1cc2cc(N3CCCCCC3)ccc2[nH]1
P345	c1cc2cc(C3=NCCS3)ccc2[nH]1
P346	c1cc2cc(N3CCCCC3)ccc2[nH]1
P347	c1cc2cc(N3CCCCC3)ccc2[nH]1
P348	O=C(CCCn1ccc2cc(Cl)ccc21)O[C@@H]1CCSC1
P349	O=C(CCCn1ccc2cc(Cl)ccc21)O[C@@H]1CCSC1
P350	C=C1CCN(c2ncccn2)C1
P351	c1ncc(N2CCCC2)cn1
P352	c1cc(N2CCCC2)ncn1
P353	C[C@H]1CCSC(N[C@H](C)c2ccncc2)=N1
P394	CC(C)n1cc(NC2=NCCCS2)cn1
P395	C[C@@H](Cn1cccn1)NC1=NCCCS1
P396	CN(CCNC(=O)Cc1ccns1)C(=O)c1cncc(O)c1
P397	CN(CCNC(=O)Cc1ccns1)C(=O)c1cncc(O)c1
P398	c1cncc(-c2ncco2)c1
P399	c1ccc(-n2cccn2)nc1
P400	c1ccc(-c2nccs2)nc1
P401	c1ccc(-c2ncco2)nc1
P402	O=C(NCCc1cn[nH]c1)O[C@@H]1CCOC1
P403	O=C(NCCc1cn[nH]c1)O[C@@H]1CCOC1
P404	O=C(O)[C@]1(CNCc2cc[nH]n2)CCOC1
P405	O=C(O)[C@]1(CNCc2cc[nH]n2)CCOC1
P406	C[C@@H](NCCc1cn[nH]c1)[C@@H]1CCCO1
P407	C[C@@H](NCCc1cn[nH]c1)[C@@H]1CCCO1
P408	C[C@H](N[C@H](C)[C@@H]1CCCO1)c1cn[nH]c1
P409	C[C@H](N[C@H](C)[C@@H]1CCCO1)c1cn[nH]c1
P410	O=C(CCC[C@H]1CCOC1)c1cn[nH]c1
P411	CC[C@H]1OCC[C@@H]1CNCc1cn[nH]c1
P412	c1cc([C@H]2CCCO2)no1
P413	CC[C@H]1OCC[C@@H]1CNCc1cn[nH]c1
P414	CC[C@@H]1OCC[C@H]1CNCc1cc[nH]n1
P415	CC[C@@H]1OCC[C@H]1CNCc1cc[nH]n1
P416	CC[C@H]1C[C@H](NCCc2ccn[nH]2)CO1
P417	[O-][S@@+](CCC1CNC1)[C@H]1CCOC1
P418	c1cc([C@]23CCCC[C@H]2C3)[nH]n1
P419	C1=C[C@H](n2cccn2)CCC1
P420	C1=C[C@H](n2cccn2)CCC1
P421	C[C@H](C(=O)NCc1ccon1)[C@@H]1CCOC1
P422	O=C(NO[C@H]1CCOC1)N1CCN(c2cccnc2)C(=O)C1
P423	O=C(NO[C@H]1CCOC1)N1CCN(c2cccnc2)C(=O)C1
P424	C[C@@H]1OCC[C@@H]1[S@@+]([O-])CCC1CNC1
P425	C[C@@H]1OCC[C@@H]1[S@@+]([O-])CCC1CNC1
P426	c1ccc(N2CCN[C@@H]3C[C@@H]32)nc1
P427	C[C@H](CC(=O)N1CCO[C@H](c2cc[nH]n2)C1)C1CCNCC1
P428	c1cc(NCCCNCc2ncc[nH]2)ccn1
P429	c1ccc([C@@H](NCCCNc2ccncc2)c2ncc[nH]2)cc1
P430	O=C1CC(CC(=O)N2CCC[C@H](c3ccn[nH]3)C2)CC(=O)N1
P431	O=C1CC(CC(=O)N2CCC[C@H](c3ccn[nH]3)C2)CC(=O)N1
P432	O=C1CC[C@H](CN2CCC[C@H](c3ccn[nH]3)C2)C(=O)N1
P433	c1cc(NCCCNCc2ncc[nH]2)ccn1
P434	CC(C)n1ccnc1CNCCCNc1ccncc1
P435	c1ccc([C@H](NCCCNc2ccncc2)c2ncc[nH]2)cc1
P436	CN(C[C@@H](O)CN(C)C(=O)[C@]1(F)CCOC1)C(=O)c1cnc[nH]1
P437	CC(C)(C)n1ccnc1CNCCCNc1ccccc1
P438	CC(C)c1c[nH]c(CNCCCNc2ccccc2)n1
P439	c1ccc(NCCCNCc2nccn2C2CC2)cc1
P440	CN(Cc1cncs1)C(=O)c1c[nH]c(C(=O)O)c1
P441	[O-][S@+](CCC1CNC1)[C@H]1CCOC1
P442	CCc1ccnc(C(=O)N(C)CCCN(C)C(=O)c2cnc[nH]2)c1
P443	CN(Cc1cc[nH]n1)C(=O)Cc1scnc1-c1ccccc1
P444	CCn1cncc1CN(C)C(=O)[C@@H]1C=CCN1
P445	O=S(=O)(c1cc[nH]n1)N1CCC[C@H]1CCl
P446	O=S(=O)(c1cc[nH]n1)N1CCC[C@H]1CCl
P447	C[C@@H](NS(=O)(=O)c1c[nH]c(C(=O)O)c1)c1cccnc1
P448	CCN(C(=O)c1c[nH]c(C(=O)O)c1)[C@@H](C)c1cccnc1
P449	CN(Cc1cncn1C)C(=O)[C@@H]1CCN1
P450	Cc1cnc(CN[C@@H](C)c2ncc[nH]2)[nH]1
P451	CC(C)(CCNCc1ccc[nH]1)N1CCNCC1
P452	c1cc(N2CCCOCC2)ccn1
P453	c1cc(N2CCCOCC2)ccn1
P454	C[C@@](CO)(CC1COC1)c1ccncc1
P455	CN(CCNC(=O)C[C@H]1CCCCO1)C(=O)c1cccnc1
P456	CN(CCNC(=O)C[C@H]1CCCCO1)C(=O)c1cccnc1
P461	O=C(C=Cc1cscn1)OCCCC[C@H]1CCCO1
P462	O=C(C=Cc1cscn1)OCCCC[C@H]1CCCO1
P463	O=C1CCC(C(=O)N(C[C@@H]2CCCO2)c2ccncc2)CC1
P464	COc1ccncc1C(=O)N(C)CCNC(=O)Cc1ccno1
P465	Cc1ncsc1CC(=O)N(C)Cc1ccns1
P466	O=C(O)c1cc(S(=O)(=O)NCc2ccncc2)c[nH]1
P467	O=C(O)c1cc(S(=O)(=O)NCc2ccncc2)c[nH]1
P468	O=C(O)c1cc(S(=O)(=O)N(CCCO)Cc2ccccn2)c[nH]1
P469	O=C(O)c1cc(S(=O)(=O)N(CCCO)Cc2ccccn2)c[nH]1
P470	O=C(O)c1cc(S(=O)(=O)Nc2cnoc2)c[nH]1
P471	O=C(O)c1cc(S(=O)(=O)Nc2cnoc2)c[nH]1
P472	C[C@@H](NS(=O)(=O)c1c[nH]c(C(=O)O)c1)c1cccnc1
P473	C[C@@H](O)c1ncc(CN[C@@H](CCc2ccccc2)CC(=O)O)s1
P474	C[C@@H](O)c1ncc(CN[C@@H](CCc2ccccc2)CC(=O)O)s1
P475	S=c1[nH]nc(-c2ncc[nH]2)s1
P476	CCc1ncc(CN[C@H](CCc2ccccc2)CC(=O)O)s1
P477	CCc1ncc(CN[C@H](CCc2ccccc2)CC(=O)O)s1
P478	c1nc(-c2n[nH]c3c2CCCC3)c[nH]1
P479	Cc1ncc(COC(=O)COc2ccsc2)s1
P480	Cc1ncc(COC(=O)COc2ccsc2)s1
P481	Cc1ncsc1COC(=O)COc1ccsc1
P482	Cc1ncsc1COC(=O)COc1ccsc1
P483	CN(C)C(=O)Cc1ccc[nH]1
P484	CN(C)C(=O)Cc1ccc[nH]1
P485	O=C(CCC[C@@H]1CCOC1)c1ncc[nH]1
P486	CC(=O)NCCN(Cc1ccsc1)C(=O)c1ccc(O)nc1
P487	CC(=O)NCCN(Cc1ccsc1)C(=O)c1ccc(O)nc1
P488	c1ccc(-c2cccnc2)cc1
P489	c1ccc(-c2cccnc2)cc1
P490	c1c[nH]c(SCCS[C@H]2CCOC2)n1
P491	CC(=O)NCCN(Cc1ccsc1)C(=O)c1cnccc1O
P492	CC(=O)NCCN(Cc1ccsc1)C(=O)c1cnccc1O
P493	CC(=O)NCCN(Cc1ccccc1)C(=O)c1cccnc1O
P494	CCOC(=O)c1nc(CC)sc1-c1ccn[nH]1
P495	C[C@](Cc1ccncc1)(C(=O)O)n1cc(-c2ccncc2)cn1
P496	C[C@](Cc1ccncc1)(C(=O)O)n1cc(-c2ccncc2)cn1
P497	S=c1cc(-c2ccccn2)cn[nH]1
P498	CCOC(=O)C[C@@H](C)OC(=O)c1ccnn1-c1ccncc1
P499	CCOC(=O)C[C@H](C)OC(=O)c1ccnn1-c1ccncc1
P500	c1cc(-c2cnc[nH]2)ccn1
P501	C[C@@H](O)CCNC(=O)Nc1ncc(C[C@@H]2CCCOC2)s1
P503	CCCCN(CCCC)C(=O)Nc1ncc(C[C@H]2CCOC2)s1
P504	CCCCN(CCCC)C(=O)Nc1ncc(C[C@H]2CCOC2)s1
P505	C[C@H](CNC(=O)Nc1ncc(CC2CCOCC2)s1)S(N)(=O)=O
P506	O=C(NCCc1cncs1)OC1COC1
P507	c1ccc(N2CCCOCC2)nc1
P508	c1cnn(C2CCOCC2)c1
P509	c1cnn(C2CCOCC2)c1
P510	C[C@](C[C@H]1CCCCO1)(C(=O)O)n1ccc(C(F)(F)F)n1
P511	C[C@](C[C@H]1CCCCO1)(C(=O)O)n1ccc(C(F)(F)F)n1
P512	CSC[C@H](C)CN[C@H](C)c1cn(C)nc1C1CCOCC1
P513	CSC[C@H](C)CN[C@H](C)c1cn(C)nc1C1CCOCC1
P514	Cc1nc([C@@H](C)OC(=O)CNC(=O)Nc2ccccc2)cs1
P515	Cc1nc(-c2ccccn2)sc1C(=O)N[C@H](C)[C@@H](C)C(=O)O
P516	Cc1nc(-c2ccccn2)sc1C(=O)N[C@H](C)[C@@H](C)C(=O)O
P517	S=c1cc(-c2ccccn2)cn[nH]1
P663	O=C(Nc1nc(-c2cnco2)cs1)[C@@H]1CCCO1
P664	CC1CCN(CC(=O)NCC=Cc2cccnc2)CC1
P665	C[C@@H](CC(=O)Nc1c[nH]nc1-c1nccs1)n1cccc1
P666	O=C(CCCc1nccs1)Nc1c[nH]nc1-c1ccccc1
P667	c1cc(-c2ccc(CNCCc3cscn3)o2)[nH]n1
P668	Brc1cccnc1N1CC[C@]12C[C@@H](c1ncc[nH]1)C2
P669	O=C(NCCc1nccs1)NCc1cc(-c2ccccc2)[nH]n1
P670	O=C(Cc1ncc[nH]1)Nc1cccc(C2CC2)n1
P671	CCCn1ccnc1C(=O)c1ccn[nH]1
P672	CC(C)(NC(=O)C=Cc1cn[nH]c1)c1nc(C(F)(F)F)cs1
P673	Cc1csc(C(C)(C)NC(=O)C=Cc2cn[nH]c2)n1
P674	O=C(NCCc1ccccn1)c1cccn1C1CCNCC1
P675	Cn1nc(-c2ccccn2)nc1-c1ncc[nH]1
P676	O=C(NCc1ccccn1)c1cccn1C1CCNCC1
P677	O=C(OCCc1cn[nH]c1)c1csc(Cl)n1
P678	Cc1ccc(CCOC(=O)C[C@H](C)n2cccc2)cn1
P679	CC(C)C(=O)N[C@H](C)c1ccc(F)cn1
P680	C[C@@H](Oc1cccnc1)C(=O)NC[C@H](CO)c1cccnc1
P681	CC[C@H](CNC(=O)Cn1ccnc1C)NCc1cscn1
P682	CCN([C@@H](C)c1cccnc1)S(=O)(=O)Cc1cccnc1
P683	CCN([C@@H](C)c1cccnc1)S(=O)(=O)Cc1cccnc1
P684	COc1cc(NCc2cncs2)ccn1
P685	CCn1cnc([C@@H](O)[C@@H]2CCCCN2)c1
P686	C[C@@H](NC(=O)NCc1ccnc(C2CC2)c1)c1cscn1
P687	Cn1cncc1-c1nnc([C@H]2CCCCN2)o1
P688	Cc1nccn1CCCCNC(=O)C(=O)NCC[C@@H]1CCCCN1
P689	CC[C@H](C)n1nc(-c2ccncc2)nc1-c1ncc[nH]1
P691	CCCCCSCCn1ccnc1C(=O)c1ccncc1
P692	C[C@@H](CNC(=O)c1ccc(-c2nc[nH]n2)nc1)c1ncc[nH]1
P693	N#Cc1cc(-c2nc(-c3ncc[nH]3)no2)c[nH]1
P694	O=C(NCc1ncc[nH]1)c1ccnc(-n2cccc2)c1
P695	C[C@H](NC(=O)c1ccnc(-n2cccc2)c1)c1ncc[nH]1
P696	c1ccn(-c2cc(-c3nc(-c4ncc[nH]4)no3)ccn2)c1
P697	c1ccc(-c2nnc(-c3ccc(-n4ccnc4)nn3)o2)nc1
P698	COC(=O)Cc1ncc(-c2cccnc2)[nH]1
P699	NCCCCc1ncc(-c2cccnc2)[nH]1
P701	O[C@]1(CNCc2ccn[nH]2)CCOC1
P702	O[C@]1(CNCc2ccn[nH]2)CCOC1
P703	C[C@]1(CNCc2ccn[nH]2)CCOC1
P704	C[C@]1(CNCc2ccn[nH]2)CCOC1
P705	O[C@H]1COC[C@@H]1CNCc1ccn[nH]1
P706	O[C@H]1COC[C@@H]1CNCc1ccn[nH]1
P707	O=C(CCCn1cccc1)NCc1ccc(-n2ccnc2)nc1
P708	CCn1cnc(-n2cccc2)c1
P709	O=C(NCc1ccn[nH]1)[C@@H]1CCOC1
P710	CC(C)(CNS(=O)(=O)c1ccn[nH]1)[C@]1(O)CCOC1
P711	CC(C)(CNS(=O)(=O)c1ccn[nH]1)[C@]1(O)CCOC1
P717	O=C(CSCc1ncc[nH]1)NCCCCCN1CCCC1
P718	C=C(Cn1ccnc1)C(=O)N[C@H](CO)Cc1cccnc1
P721	C[C@H](OC[C@H]1CCCO1)C(=O)OCc1[nH]cnc1C(F)(F)F
P722	c1cncc(-c2nnc(-c3ccnc(-n4ccnc4)c3)o2)c1
P723	O=C(CCCn1ccnc1)N[C@H](CO)[C@H](O)c1cccnc1
P724	C[C@@H](Cc1cnc[nH]1)C(=O)NCc1nnc(N2CCCC2)o1
P725	Cc1cncn1CC(=O)N[C@@H](CCNC(=O)c1cccnc1)C(C)C
P726	O=C(Cc1cccnc1)NC[C@@H](O)CNCc1cscn1
P727	Cc1nc(CNC[C@H](O)CNC(=O)Cc2cccnc2)cs1
P729	c1ccc2c(CN3CCC[C@H](c4ccn[nH]4)C3)nccc2c1
P730	c1ccc2c(CN3CCC[C@H](c4ccn[nH]4)C3)nccc2c1
P731	CC[C@H](NC(=O)Nc1ccc(OC(F)F)cn1)[C@H]1CCCO1
P732	O=C(N[C@H]1CCC12CNC2)c1ccc(-c2ccncc2)nc1
P733	O=C(N[C@H]1CCC12CNC2)c1ccc(-c2ccncc2)nc1
P734	C[C@@H](CC(=O)Nc1cn[nH]c1C#N)[C@@H]1CCCO1
P735	C[C@@H](CC(=O)Nc1cn[nH]c1C#N)[C@@H]1CCCO1
P736	Cn1cc(C(=O)CNC(=O)[C@@H]2CCCO2)cn1
P737	Cn1cc(C(=O)CNC(=O)[C@@H]2CCCO2)cn1
P738	CC(C)(NCc1ccnn1C1CCCC1)[C@H]1CCCO1
P739	O=C(NC[C@H]1CCCO1)c1ccn(C2CCCC2)n1
P740	O=S(=O)(NC[C@H]1CCCO1)c1ccnn1C1CCCC1
P741	O=S(=O)(NC[C@H]1CCCO1)c1ccnn1C1CCCC1
P742	O=S(=O)(NC[C@@H]1CCCO1)c1cnn(C2CCCC2)c1
P743	O=S(=O)(NC[C@@H]1CCCO1)c1cnn(C2CCCC2)c1
P744	Clc1cc(NCc2ccn[nH]2)ccn1
P745	Fc1cnccc1NCc1ccn[nH]1
P746	C=CCNC(=O)c1ccc(N2CC[C@H](c3ccn[nH]3)C2)nc1
P747	Clc1ccc(N2CC[C@H](c3ccn[nH]3)C2)nc1
P748	CNS(=O)(=O)c1ccc(N2CC[C@H](c3ccn[nH]3)C2)nc1
P749	[H]N=[S@](C)(=O)c1ccc(N2CC[C@H](c3ccn[nH]3)C2)nc1
P750	OCc1ccnc(N2CC[C@H](c3ccn[nH]3)C2)c1
P751	CS(=O)(=O)c1ccc(N2CC[C@H](c3ccn[nH]3)C2)nc1
P752	c1cc([C@H]2CCN(c3ccc(C4CC4)cn3)C2)[nH]n1
P753	N#Cc1ccc(OCCNC(=O)CCc2nccs2)nc1
P754	[O-][S@@+](CC[C@H]1CCCNC1)[C@H]1CCOC1
P755	COC(=O)c1[nH]c(C(C)C)cc1-c1cn[nH]c1
P756	O=C(O)[C@@]1(CCc2ccccn2)CCOC1
P757	O=C(O)[C@@]1(CCc2ccccn2)CCOC1
P758	CC(=Cc1ccccn1)C(=O)N(C)[C@]1(C(=O)O)CCOC1
P759	O=C(c1ccncc1)c1c[nH]c(C(=O)O)c1
P760	C[C@H](NCc1nc(Br)c[nH]1)c1cncs1
P761	Cc1cnc(CN[C@@H](C)c2cncs2)[nH]1
P762	CC[C@@]1(CNc2ccccn2)CCCO1
P763	C[C@@H](CNC(=O)Cc1cncs1)CNC(=O)Cc1cncn1C
P764	COCCN(Cc1cncs1)C(=O)Cn1cnc(C(=O)O)c1
P765	C[C@@H](c1noc(-c2ccccn2)n1)[C@H]1CCCO1
P766	CC(C)c1[nH]ccc1C(=O)NCCN(CCO)C(=O)c1ccncc1
P767	CC(F)(F)CCSCc1csc(-c2ccccn2)n1
P768	CC(C)c1[nH]ccc1C(=O)NCCN(CCO)C(=O)c1ccncc1
P769	CC[C@@H]1OCC[C@@H]1NC(=O)NCc1ccccn1
P770	CCN(CCNC(=O)c1ccncc1)C(=O)c1cc[nH]c1C(C)C
P771	O=C(NOc1ccccc1)c1csc(-c2ccccn2)n1
P772	CC(C)CCc1ccc(NC(=O)NC[C@H](C)c2ccncc2)nc1
P773	Cc1cnccc1NCc1cncs1
P774	CNc1ccnc(NCc2cncs2)c1
P775	Nc1cnccc1NCc1cncs1
P776	Nc1cnccc1NCc1cncs1
P777	NNc1cc(NCc2cncs2)ccn1
P778	CC(C)[C@H](CNC(=O)Cc1ccc[nH]1)NC(=O)c1ccncc1
P779	Cc1ccnc(NC(=O)NC[C@H](C)c2ccccn2)c1
P780	N[C@@H](Cc1cncs1)c1ccc(Cl)cn1
P781	COCCNC(=O)CN(C)c1ccc(-c2ccncc2)cn1
P782	O=C(O)c1cc(S(=O)(=O)NCc2nccs2)c[nH]1
P783	O=C1CN(c2nc([C@H]3CCOC3)ns2)CCN1c1cccnc1
P784	CC(=O)NCC[C@H](C)NC(=O)c1csc(-c2ccccn2)n1
P785	CCN(CCc1ccccn1)S(=O)(=O)Cc1cccnc1
P786	Nc1cc(NCc2c[nH]cn2)ccn1
P787	Cc1cnccc1NCc1c[nH]cn1
P788	N#Cc1ccc(-c2nccs2)[nH]1
P789	CN(c1ccncc1N)n1cccc1
P790	CN(c1ccncc1N)n1cccc1
P791	CO[C@H](C)Cn1ccnc1C(=O)c1ccncc1
P793	C[C@@H](n1nc(-c2cncs2)nc1-c1cc[nH]c1)C(F)(F)F
P796	CC(C)(C)C[C@H](Nc1ccncc1F)c1cccnc1
P797	CC(C)(C)C[C@H](Nc1ccncc1F)c1cccnc1
P798	C[C@H](Nc1cnc(-n2cccc2)cn1)c1ccccn1
P799	COC(=O)CCN(Cc1cccnc1)S(=O)(=O)[C@@H]1CCOC1
P800	CC[C@H](C(=O)Nc1c[nH]nc1-c1ccccn1)n1ccnc1
P801	O=C(CCC(=O)c1ccc[nH]1)O[C@@H](c1cccnc1)C(F)(F)F
P802	CCCN(CCNC(=O)c1cccnc1)CC[C@H]1CCOC1
P803	C[C@H](NCCCNC(=O)C1CCC1)c1cnc(-c2ccccn2)s1
P804	C[C@H](N[C@H](C)c1ccc(-c2cccnc2)cc1)[C@@H]1CCCO1
P805	CC(C)C[C@H](NC(=O)c1cnc(-c2ccccn2)s1)C(F)(F)F
P806	CN(C)[S@@](N)(=O)=NC(=O)c1cnn(C)c1-n1cccc1
P807	CN(C)[S@@](N)(=O)=NC(=O)c1cnn(C)c1-n1cccc1
P810	CCc1nc(-n2cccc2)sc1C(=O)NS(=O)(=O)CC(C)(F)F
P811	Cn1ncc(C(=O)OCCCCC(C)(F)F)c1-n1cccc1
P812	CCc1nc(-n2cccc2)sc1C(=O)O[C@@H](C)CC
P813	O=C(O)[C@@H]1CCO[C@H]1CNCc1cncs1
P814	CC[C@@]1([C@H](N)c2cncs2)CCCO1
P815	CC[C@H]1OCC[C@@H]1[C@@H](N)c1cncs1
P816	CN[C@H](c1cncs1)[C@@H]1CCOC1
P817	Cc1cccnc1[C@H](N)Cc1cncs1
P818	Cc1ccc([C@H](N)Cc2cncs2)nc1
P819	O=C(CCCN1CCCCC1)Nc1c[nH]nc1-c1nccs1
P820	NC[C@@H]1C[C@@H](CNCc2cncs2)CO1
P821	NC[C@@H]1C[C@@H](CNCc2cncs2)CO1
P822	O=S(=O)(c1cccnc1)N1C[C@H]2CC[C@@H](C1)N2C1CCNCC1
P823	c1cc(O[C@@H]2CCN(c3ncnc4ccsc34)C2)ccn1
P824	N#Cc1cc(C(=O)OCCN2CCCCC2)c[nH]1
P825	N#Cc1cc(C(=O)OCCN2CCCCC2)c[nH]1
P826	O=C(N[C@H](CO)CN1CCCCC1)c1[nH]ncc1C(F)(F)F
P827	C[C@H](CC(=O)Nc1c[nH]nc1-c1ccccn1)C1CCNCC1
P828	CN(C)C(=O)Cn1cc(NS(=O)(=O)N2CCCCC2)cn1
P829	CN(C)C(=O)Cn1cc(NS(=O)(=O)N2CCCCC2)cn1
P830	CN(C)C(=O)Cn1ccc(NS(=O)(=O)N2CCCCC2)n1
P831	CN(C)C(=O)Cn1ccc(NS(=O)(=O)N2CCCCC2)n1