CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
140,736,704 | O=C(O)C1C(c2nc(OCc3ccc(F)cc3)n(C(=O)c3cccs3)n2)CCCN1C(=O)CN1CCOCC1 |
9,569,998 | CCCCNC(=O)C1C(=O)N(CCCC)C(=O)/C1=N\N |
89,760,765 | C[C@@H]1[C@@H](C(=O)O)[C@H]1c1ccc(Cl)cc1 |
170,579,108 | CC12CCC(C(NC(=O)C3CCCC3)c3cc(Cl)c(Cl)c(Br)c3F)(CC1)C2.CNC(C)=O |
21,193,311 | Cc1cccc(CC2(C(N)=O)CCNCC2)c1 |
11,598,910 | Cc1ccc(C(=O)Nc2cc(C(F)(F)F)ccc2N(C)CCCN(C)C)cc1C#Cc1cnc(N)nc1C |
5,133,031 | Cc1ccc(-n2[nH]c(C)c(/C=N/c3ccc(/N=C/c4c(C)[nH]n(-c5ccc(C)cc5)c4=O)cc3)c2=O)cc1 |
92,712,147 | CC(C)[C@@H]1N=C2c3ccccc3N=C(SCC(=O)Nc3ccccc3F)N2C1=O |
59,996,944 | CC(C)(C)C1C(=O)NCCN(PP)C1C(C)(C)C |
59,736,501 | CC1(C)CCN2CCC(C)(C)c3c2c1cc1cc(-c2nccs2)c(=O)oc31 |
14,742,760 | CCCCc1c(C(=O)OCC)ccc2c(OC)cccc12 |
167,462,684 | COc1cc(C(=O)NN2CCC(N3CC4(CCN(c5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)C3)CC2)ccc1Nc1ncc2c(n1)N(C(C)C)CC(F)(F)C(=O)N2C |
157,179,542 | C=CCNC(=O)C(=O)C(CCC)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)N[C@H](C(=O)OCc1ccccc1)C(C)C)C(C)(C)C)C2(C)C.C=CCNC(=O)C(=O)C(CCC)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)N[C@H](C(=O)OCc1ccccc1)C1CCCCC1)C(C)(C)C)C2(C)C.C=CCNC(=O)C(=O)C(CCCC)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)N[C@H](C(=O)OC(C)(C)C)... |
125,790,291 | COc1cc(/C=C2\C(=O)NC(=O)N(c3cc(C)cc(C)c3)C2=O)cc(I)c1OCc1ccccc1C#N |
170,733,032 | CCCC(O)c1cc(N)c(C)cc1N1CCN(N2CCN(C)CC2)CC1 |
89,884,205 | CC(C)C(C)C(C)C(C)CN1CCCC1 |
155,719,857 | C=CC(CCCCCC)OC(=O)CCCCCCCN(CCO)CCCCCCCC(=O)OCCCCCC |
163,990,314 | CCn1nnc2c(C)c(C(CC(=O)O)c3ccc4c(c3)CN(C(=O)c3cnccn3)CC4)ccc21.CCn1nnc2c(C)c(C(CC(=O)OC)c3ccc4c(c3)CNCC4)ccc21.O=C(O)c1cnccn1 |
18,727,159 | CC(C)[C@@H](NS(=O)(=O)N1CCN(c2ccc(OCc3ccccc3)cc2)CC1)C(=O)NO |
97,810,132 | CC[C@H](C)[C@@H](C)C(=O)Nc1nc(OC)n[nH]1 |
100,474,385 | CCOC(=O)c1ccc(N(CC(=O)OC)S(=O)(=O)c2ccccc2[N+](=O)[O-])c(C)c1 |
91,329,677 | COC(=O)[C@H](C)NC(=O)[C@@H](C)NC(=O)[C@H](CCCCNC(=O)C(F)(F)F)NC(=O)CC[C@@H](NC(=O)OCc1ccccc1)C(N)=O |
1,540,943 | O=C(O)[C@@H]1CC=CC[C@H]1C(=O)N1CCCCCC1 |
169,599,788 | C=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc(N(C)C(/C(C)=C\N)c3c(C)ccc4[nH]ncc34)c2O)[C@@H](C)C1 |
68,826,229 | CC(=O)NNC(=O)c1ccncc1Nc1ccc(I)cc1F |
144,286,459 | C=C1/C=C(C2=CC(c3ccccc3)C(Nc3ccc(-c4ccccc4)cc3)C=C2)\C=C/N(c2ccccc2)c2ccc3c(sc4ccccc43)c21 |
154,647,776 | CCN(C)/C=N/c1cc(F)cc(Nc2cccc(C)c2)c1C |
19,057,390 | COc1ccc(C(=O)O)cc1NC(=O)/C(=C/c1c(F)cccc1Cl)NC(=O)c1ccccc1 |
125,767,943 | N#C/C(=C\c1ccc(OCC(=O)Nc2ccc(Br)cc2)cc1)C(=O)Nc1cccc2ccccc12 |
67,134,533 | c1ccc2c(c1)OCC21CCCCN1 |
130,338,440 | CCn1c(C#CCNC(=O)Nc2ccccc2)cc2cc(CN(OC(=O)C(C)(C)C)C3CCN(C)CC3)ccc21 |
161,607,785 | CC(=O)NS(=O)(=O)c1ccccc1NC(=O)c1cccc(OCC2CCCCC2)c1.NOOSc1ccccc1NC(=O)c1cccc(OCC2CCCCC2)c1 |
68,208,222 | Fc1ccc2c(c1)-c1[nH]ncc1CCC2 |
17,969,003 | CCCCCC(F)(F)c1cccc(O)c1O |
68,244,766 | CCCCOC(=O)[C@@H]1[C@@](C)([C@H](C)C(C)C)CC[C@]2(C)[C@H]3CC[C@@H]4[C@@]5(COC[C@]4(C)[C@@H](OC[C@@](C)(NS(=O)(=O)c4ccc(C)cc4)C(C)(C)C)[C@H](OC)C5)C3=CC[C@@]12C |
95,835,164 | COCC(=O)N1CCC[C@@H]1c1cccc(Nc2nccs2)n1 |
68,643,419 | CCCCc1ccc(-c2cc(F)cc(Cl)c2)c(F)c1 |
19,798,133 | Oc1ccc(C(Cl)(c2ccc(O)cc2)C(Cl)Cl)cc1 |
51,666,293 | CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1cccc(OCc2ccccc2)c1 |
67,232,149 | COc1ccc(-c2nnc(NC(=O)c3cc(C(N)=O)cc(C(=O)N(c4nnc(-c5ccc(OC)cc5)o4)c4nnc(-c5ccc(OC)cc5)o4)c3)o2)cc1 |
69,099,325 | C[C@H]1COCCN1CCCn1nc(-c2ccc(Cl)c(C#Cc3ccc(Cl)c(CN(C)C)c3)c2)c2c1CCN(C(=O)C(N)=O)C2 |
25,349,827 | C[C@H]1C[C@H](C)CN(c2ccc(C(=O)OCc3nc4ccc(Cl)cc4n3CCO)cc2[N+](=O)[O-])C1 |
158,074,219 | CC(C)CN1C(=O)C=CC1=O.CC(C)CO.CCC(C)C.CCC(C)C |
156,717,073 | CC=O.Cc1cncc(Nc2cc(-c3cncnc3)nc([C@@H]3CC[C@H](C)N(C)C3)n2)c1 |
165,085,991 | CCC(C)[C@@H]([C@@H](CC(=O)N1CC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@H](C)Cc1ccccc1)OC)N(C)C(=O)[C@@H](NC(=O)[C@@H](NC)C(C)C)C(C)C.O=C=O |
68,692,035 | Cc1c(CCCC(=O)O)c2c(F)ccc(/C=C/c3ccc(OC/C=C/COc4cc(F)ccc4Cl)cc3)c2n1CC(=O)O |
1,125,064 | COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1cccc(Cl)c1 |
156,569,287 | CCCC(=O)N(CCC)OCc1ccccc1 |
39,635,156 | CC(=O)Nc1cccc([C@@H](C)NS(=O)(=O)c2cccc(Cl)c2C)c1 |
92,332,823 | CC[C@H](C(=O)N1CCN(c2cccc(C)c2C)CC1)n1nc(C)c2sc3ccccc3c2c1=O |
137,132,149 | O=c1[nH]nnn1-c1cccc(F)c1I |
148,105,136 | C=CNC(CC)NC |
132,047,901 | O=C(Cc1ccc(OC2CC2)cc1)N1CCC[C@@H](F)C1 |
67,241,167 | CC(C)(C)C[C@H](Oc1ccc(F)cc1-c1ccc(S(=O)(=O)c2ccccc2)cc1Cl)C(=O)O |
16,410,607 | CCCCOc1ccc(/C=C(/C#N)c2nc(-c3ccc(Br)cc3)cs2)cc1 |
141,444,389 | O=C(O)NC[C@H](c1cccc(Cl)c1)N1C(=O)c2ccccc2C1=O |
66,096,627 | CCC(C)(CN)CC(=O)O |
4,184,788 | Cc1c(C(=O)N2CCc3ccccc3C2)oc2ccc(S(=O)(=O)N3CCCCCC3)cc12 |
118,527,920 | C/C(Cl)=C/c1cc(F)ccc1CNc1c(C)cccc1C |
6,012,949 | O=C(COc1ccc2ccccc2c1)N/N=C\c1ccc(N2CCCC2)c([N+](=O)[O-])c1 |
88,980,508 | C=Cc1ccc2nc(-c3ccccc3)cc(O[C@H]3CN[C@H](C=O)C3)c2c1 |
97,366,059 | c1ccc(O[C@H]2CC[C@H]3[C@H]2OCCN3Cc2ccoc2)nc1 |
84,240,921 | CC(=O)NCCCNC(=O)C(C)C |
118,569,067 | CC(C)n1nc(C(C)(C)C)c2c(N)ncnc21 |
164,720,569 | COc1cc(-c2cn(C)c(=O)c3[nH]ncc23)cc(OC)c1CN1CCC(C(C)C)CC1 |
91,801,173 | O=C(CCc1ccc(O)cc1)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O |
87,323,220 | NC(=O)CCCOS(=O)(=O)c1ccc(Br)cc1F |
145,778,977 | O=C(O)C1CCC([N+](=O)[O-])CC1CONCC1CCC(CNC(=O)C2CC([N+](=O)[O-])CCC2C(=O)O)CC1 |
118,534,454 | N/C(=N\N=C\c1ccccc1)c1cccc(-c2ccccc2)c1 |
139,364,365 | C=CC(=O)N1CCN(c2nc(O[C@@H]3CN(C)C[C@H]3OCC)nc3c(Oc4c(Cl)c(F)cc5[nH]ncc45)nccc23)CC1 |
22,804,601 | CCC(=O)[C@]1(C(=O)O)NCC(C)C1S |
59,785,775 | CC1=C(c2cnc(NC(=O)c3ccncc3F)cn2)CN(c2nccs2)CC1 |
126,167,421 | Nn1c(SCC(=O)Nc2ccc(O)c([N+](=O)[O-])c2)nnc1-c1ccc(Cl)cc1Cl |
146,467,610 | CN(CCN1CCN(c2cc(OC3CC[S+]([O-])CC3)c(F)cc2F)CC1)c1nc(N)n2nc(-c3ccco3)nc2n1 |
67,405,545 | COC(=O)C1CCC(OC(F)(C(=O)Cc2ccc3nc(Nc4ccccc4Cl)oc3c2F)N2CCCC2)CC1 |
46,883,727 | COc1ccc(/C=C/C(=O)c2cccc(N)c2)cc1OC |
31,124,735 | CC(C)CNC(=O)c1ccccc1NC(=O)COC(=O)CN1C(=O)[C@H]2CCCC[C@@H]2C1=O |
100,694,007 | CS(=O)(=O)N(Cc1c(Cl)cccc1Cl)c1ccc(C(=O)NCc2cccc(C(F)(F)F)c2)cc1 |
89,427,405 | C#Cc1nn(C2CCCCO2)c2nc(Cl)cc(C(=O)OCC)c12.C1CC2CC2C1 |
124,151,585 | O=C(Cl)[C@H](F)C(=O)OCc1ccccc1 |
118,473,446 | CC(=O)N[C@@H](C)c1ccc(OC2CCN(c3cccc(Cl)c3)C2)cc1 |
71,167,384 | CO[C@@H](O)C(O[C@@H]1O[C@@H](CSC)C(O)C1O)[C@@H](O)[C@H](O)C(C)CO |
101,556,859 | C=C(C)CC(O)CC#CCCc1cccc(OC)c1 |
39,152,618 | Nc1nccnc1C(=O)N1CCN(Cc2ccc(-c3ccccc3)s2)CC1 |
135,399,502 | CCCCCc1c(C)nc(N2CCCCC2)[nH]c1=O |
129,374,770 | CCOC(=O)[C@H](CN)[C@]1(N(CC)CC)C[C@@H]2CC[C@]1(C)C2(C)C |
95,051,239 | CNC(=O)N[C@H]1CCN(c2ccc(C)cc2)C1=O |
1,231,884 | O=C(Nc1ccc(C(=O)N2CCCC2)cc1)[C@@H]1C[C@H]1c1ccc(Cl)cc1 |
38,097,180 | CCCNC(=O)c1ccccc1NC(=O)[C@@H]1CCN(S(C)(=O)=O)c2cc(Cl)ccc2O1 |
1,374,541 | Cc1nc2cc(NC(=O)CSc3nc4c(C)cccc4cc3C#N)ccc2s1 |
140,148,779 | COc1cc(N2CCN(C3CCN(c4cccc5c(F)ccnc45)CC3)CC2)c2ncccc2c1 |
70,996,903 | COc1ccc(-c2c(C3CCCCC3)c3ccc(C(=O)NS(C)(=O)=O)cc3n2CC2(C(=O)N3CCN4CCC3CC4)CC2)cc1 |
156,435,477 | CC1(C)c2cc(-c3cccc4c3-c3ccccc3C43c4ccccc4-c4ccccc43)ccc2-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc(-c4ccccc4)cc3)cc21 |
95,304,569 | CCN(CC)c1ccc(NC(=O)N2CCC[C@H](CNC(=O)Nc3ccc(C)cc3)C2)cn1 |
86,653,688 | Cc1c(C(=O)NC[C@@H]2C[C@@H]3C[C@@H]3N2C(=O)c2nc(N)sc2-c2cccc(F)c2)c2ccccc2n1C |
129,595,271 | Cc1nc(Nc2ccc(C#N)nc2)cc([C@H]2CCCCN2Cc2nccn2C)n1 |
69,155,858 | CN(C)C(=O)C=CC1CCCCC1 |
143,185,323 | CCN(C)C1=CC(O)=CCC=C1/C(C#N)=C/C#Cc1ccc(NC(C)=O)cc1 |
10,650,638 | CCCCCS(=O)(=O)N(CCC)CCN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1c1ccc(F)c(F)c1 |
46,388,558 | C[C@H](NS(=O)(=O)c1ccc(F)cc1)C(=O)NCc1cscn1 |
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