CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
59,715,405 | COc1ccc(Br)cc1CCc1c(Cl)cccc1C1=NCCN1C(CC#N)C(F)(F)F |
28,559,701 | CS(=O)(=O)N1CCC[C@H](C(=O)N2CCN(Cc3ccc(Cl)c(Cl)c3)CC2)C1 |
160,299,551 | C=C(C)C(=O)CCNCCCCC(NS(=O)(=O)c1cc(N)c2ccc3c(S(=O)(=O)O)cc(SOOO)c4ccc1c2c43)C(=O)O |
161,156,642 | C=CCN(C(=O)[C@H](Cc1cc(F)cc(F)c1)CS(=O)(=O)c1ccccc1S(=O)(=O)C[C@@H](Cc1cc(F)cc(F)c1)C(=O)N(CC=C)c1ccc(OC)cc1)c1ccc(OC)cc1.C=CCN(C(=O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)c1cc(F)c(F)cc1C(=O)N[C@@H](Cc1cc(F)cc(F)c1)C(=O)N(CC=C)c1ccc(OC)cc1)c1ccc(OC)cc1.C=CCN(C(=O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)c1ccccc1C(=O)N[C@@H](Cc1cc(F)cc(F)c1)C(... |
95,208,149 | CC(C)Oc1ccc(C(=O)N2CCC(N3CCC[C@H](O)C3)CC2)cc1 |
139,913,547 | CC(=O)N[C@@H]1[C@@H](O)C([N+](=O)[O-])[C@](O)(C(=O)ON)O[C@H]1C(O)[C@H](O)CO |
70,000,272 | COC(=O)CC/C(=N/CC(C)CCC(=O)NCC(=O)C(O)CCc1ccccc1)OC |
140,699,417 | CCCC(C(N)=O)C(CCC(F)(F)F)C(=O)N[C@H]1N=C(c2ccccc2)c2cccc3c2N(CCO3)C1=O |
92,888,204 | C[C@@H](CCc1ccccc1)NC(=O)CCc1cn(-c2ccccc2)nc1-c1ccc2c(c1)OCO2 |
59,401,239 | O=C(O[C@H]1C[N+]2(CC(O)c3ccccc3)CCC1CC2)[C@H](Nc1ccccc1)c1ccccc1 |
156,707,860 | O=C(/C=C/c1ccc([N+](=O)[O-])cc1)N/N=C1\CCCc2oc([N+](=O)[O-])cc21 |
2,501,618 | CC(C)Nc1nnc(SCC(=O)c2c[nH]c3ccccc23)s1 |
3,998,996 | CC(C)C(=O)N1CCN(c2ccccc2NC(=S)NC(=O)c2ccc(-c3ccccc3[N+](=O)[O-])o2)CC1 |
129,555,742 | Cc1ncnc2c1CCN(C(=O)C1CC(F)C1)CC2 |
118,957,013 | CNC(=O)Nc1ccc2c(c1)CC[C@@]21OC(=O)N(CC(=O)N(Cc2ccc(F)cc2)CC2CN(C(C)=O)C2)C1=O |
25,681,427 | Cc1ccc([C@H](C(=O)NCCC(C)C)N(C(=O)Cn2nnc3ccccc32)c2ccccc2C)o1 |
69,250,676 | CCCCC(C)(C)[C@@H](O)C=C[C@H]1CCC(=O)N1CCc1ccc(C(=O)O)cc1 |
10,821,415 | Cc1cn(C)c2cc3c(cc12)NCC3 |
140,173,285 | FC(F)Oc1cccc(Nc2cnc3ccccc3n2)c1 |
140,326,180 | CCCCCCCCCCCCc1ccc(CS(C)(C)Cl)cc1 |
134,324,133 | Cc1cc2c3ccc(=O)cc3c(=O)n(C)c2c[nH]1 |
129,573,616 | Cc1cccc(OC[C@]2(O)CCCN(Cc3cc(C)on3)C2)c1 |
169,922,260 | CC[C@H]1C[C@@H]2NC(=O)c3ccc4c(c3)[C@@H](CCO4)N3C(=O)C[C@@](CC)(CCCCc4ccc(c2c4)O1)N=C3N |
137,523,657 | CCOC(=O)n1ccn(C)c1=S.Cc1cc(=O)oc2cc(O)ccc12.O=c1c(-c2ccc(O)cc2)coc2cc(O)cc(O)c12 |
143,788,227 | CSc1ccc(/C=C(/C(N)=O)c2ccccc2F)cc1.Cc1ccc(C(=O)Nc2ccccc2N)cc1 |
88,107,148 | Cc1cccc(C)c1C(=O)C(C(=O)OCC(C)C)c1ccccc1.O=P |
100,218,376 | CC[C@H](C(=O)NC(C)(C)C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(Cl)cc1 |
140,466,100 | C[C@]1(N)C(=O)OOCCCN1NC1=C(OC(=O)C(F)(F)F)C=C(O)C2C(=O)c3ccccc3C(=O)C12 |
87,925,973 | CC(C)=CCN.O=S=O |
87,781,086 | CC(C)(C)OC(=O)N1CSC[C@H]1C(=O)N[C@H](CCC1CCCCC1)C(=S)NCCNCc1ccccc1 |
153,609,491 | CC.CNc1ccc(N2CCN(C)CC2)cn1 |
126,585,498 | Cc1nnc(C(C)C)n1C1CC2CCC(C1)N2CC[C@H](NC(=O)Cn1ncnn1)c1ccc(CO)s1 |
125,994,888 | O=C(CSc1nc2ccc(N3C(=O)[C@@H]4CCCC[C@H]4C3=O)cc2s1)Nc1cccc(C(F)(F)F)c1 |
168,429,145 | C#C.COc1cccc(OCCOc2ccccc2N)c1OCC1OC(OC)[C@H](OC2CCCCO2)[C@@H](OC2CCCCO2)[C@@H]1C.COc1cccc(OCCOc2ccccc2NC(=O)c2cccc(O)c2O)c1OCC1OC(OC)[C@H](OC2CCCCO2)[C@@H](OC2CCCCO2)[C@@H]1C.O=C(O)c1cccc(O)c1O |
154,257,980 | CC[C@]1(N)C[C@@H](c2ncc(N3CCOCC3)cc2Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2nc(OC)ccc2N1C(=O)OCCC(=O)O |
138,556,190 | CCOC(=O)c1cc(F)c(NCc2ccc(OC)cc2OC)cc1N |
166,529,766 | CC.CCC(=O)N/N=C(\C)CCN1C(=O)CCC1=O.[H][H] |
89,595,132 | COCCOc1cc(/C=C/C(=O)O[C@@H]2CC[C@]3(CO3)[C@@H](C3(C)O[C@H]3CC=C(C)C)[C@@H]2OC)ccc1OC |
159,655,290 | O=C(C(=[Se])C(=O)c1ccccc1)c1ccccc1 |
134,809,155 | O=C(Nc1ccccc1)c1cnc2c(c1)N(C(=O)Cc1ccc(O)cc1)CCC2 |
19,799,080 | CCCCCCCCCCCCCCCCOCC(COP(=O)([O-])OCC1C2CCC(C2)[N+]1(C)C)OC(C)=O |
24,480,985 | CCCNc1nnc(SCC(=O)N2CCN(Cc3cccc4ccccc34)CC2)s1 |
11,438,695 | NC(=O)c1ccc(Cn2ccc3cc(CNCCO)ccc32)cc1 |
136,621,819 | CCC(C)(CCO[C@H]([C@H](O)CO)n1c(=O)[nH]c2c(=O)[nH]c(N)nc21)OP(=O)(O)C(C)(O)CC |
127,049,975 | O=c1c(/C=N/Nc2nc3c(c(N4CCOCC4)n2)CS(=O)(=O)CC3)coc2ccc(Cl)cc12 |
158,952,029 | CC(C)[C@H]1NC(=O)[C@@H](Cc2cc(F)c(O)c(F)c2)N[C@@H](C)COc2ccccc2CCCNC(=O)[C@H](Cn2cccc2)NC1=O.CC(C)[C@H]1NC(=O)[C@@H](Cc2ccc(O)c(Cl)c2)N[C@@H](C)COc2c(F)cccc2CCCNC(=O)[C@H](CN2CCCC2)NC1=O.CCC[C@@H]1NC(=O)[C@@H](C(C)C)NC(=O)[C@@H](Cc2cc(F)c(O)c(F)c2)N[C@@H](C)COc2ccccc2CCCNC1=O.CCC[C@@H]1NC(=O)[C@@H](C(C)C)NC(=O)[C@@H](C... |
67,537,911 | C=CCO[C@H]1O[C@@H]2COC(c3ccccc3)O[C@H]2[C@H](OCc2ccccc2)[C@H]1NC(=O)OCC(Cl)(Cl)Cl |
10,643,284 | Cc1cc2c(s1)[S+]([O-])CCc1cc(=O)n(-c3ccc(Cl)cc3)nc1-2 |
19,356,992 | COc1cc(OC)cc(N2CCN(C(=O)N(CC(=O)O)c3cc(C(C)=O)c(C)nc3OC)CC2)c1 |
60,964,831 | O=[N+]([O-])c1ccccc1NCc1nccs1 |
125,815,221 | CCOc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)c(C)c3)C2=O)cc(Br)c1OCc1cccc([N+](=O)[O-])c1 |
57,901,338 | CCN(CC)c1ccc(/C=C2\C(=O)N(c3ccccc3)N=C2OC)cc1 |
51,422,370 | COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@H]1c1ccc(C)o1 |
145,577,588 | CC.CCOC(=O)Cn1c(C)c(Cc2ccc(NC(=O)c3ccc4ccccc4c3)cc2)c2ccccc21 |
58,758,026 | O=P(c1ccc(P(=O)(n2ccc3ccccc32)n2ccc3ccccc32)cc1)(n1ccc2ccccc21)n1ccc2ccccc21 |
140,483,164 | CC(=O)Nc1ccc(O)cc1Cc1ccccc1 |
67,625,556 | CC1(C)CC=C(c2cccs2)c2cc(C(=O)Oc3ccccc3C(=O)O)ccc21 |
157,674,844 | CC(C)(C)O.O=C(OOC(=O)c1ccccc1)c1ccccc1 |
166,462,920 | CC(C)Oc1cc(C(=O)Nc2cnc(-n3nccn3)c(Cl)c2)c(F)cc1-c1ccc(F)cc1Br |
155,771,940 | O=S12(c3ccccc3-c3ccccc31)c1ccccc1-c1cc(-c3ccc(N4c5ccccc5Oc5ccccc54)cc3)ccc12 |
154,617,398 | CCS(=O)(=O)N[C@@H]1[C@H](Cc2cccc(-c3cccc(F)c3)c2)N(C(=O)C23CC(C2)C3)CC1(F)F |
118,328,120 | CC=C1CCSc2ccc(C)cc21 |
134,562,928 | CCOC(=O)C(Cc1cc(Br)ccc1OC)C(C)=O |
169,966,972 | CC(C)CC(NC(=O)c1cc2ccccc2[nH]1)C(=O)N1C[C@]2(CC1C(=O)c1nc3ccccc3s1)C(=O)Nc1ccccc12 |
137,645,797 | CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2CN1CCN(/C(Cc2ccc(F)cc2)=N\S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1 |
69,162,252 | O=c1c2c(c(-c3ccc(Br)cc3)nn1-c1cc(N3CC[C@H](O)C3)ccc1C(F)(F)F)CCC2 |
89,026,935 | CC1(C)c2ccccc2-c2ccc(-c3c4ccccc4c(-c4ccc(C#N)cc4)c4ccccc34)cc21 |
163,727,544 | COC(=O)CCC1C(=O)CCC2(C)C(C(C)=O)CCC12 |
159,432,685 | c1cc(Cc2cc(-c3ccc4sc5ccccc5c4c3)cc(-c3ncncn3)c2)cc(-c2ncncn2)c1.c1ccc(-c2cc(Cc3cccc(-c4ncncn4)c3)cc(-c3ncncn3)c2)cc1.c1ccc(-c2cccc(Cc3cc(-c4ccc5sc6ccccc6c5c4)cc(-c4ccccn4)c3)n2)cc1.c1ccc(-c2cccc(Cc3cc(-c4ccccn4)cc(-c4cccc5c4oc4ccccc45)c3)n2)cc1.c1ccc(-c2cccc(Cc3cc(-c4ccccn4)cc(-c4cccc5c4sc4ccccc45)c3)n2)cc1 |
155,535,695 | O=C(c1ccc(F)cc1)N1CC=C(c2cc3ncccc3[nH]2)CC1 |
84,590,823 | Cc1nc(-c2ccc(I)cc2)nn1CCC#N |
59,867,224 | CC1=CC(OC=C2C(=O)O[C@]34C(=CC2[C@H]3O)CCCC4(C)C)OC1=O |
69,182,938 | CC(C)CN(C(=O)O)c1cc(F)c(Oc2ccnc3[nH]cc(Cl)c23)c(F)c1 |
58,274,500 | COc1ccc(Cl)c(Nc2nc3ccccc3nc2NS(=O)(=O)c2cccc(CC(=O)CN(C)CCN(C)C)c2)c1 |
146,308,678 | Cc1cc(CCN2CCCOCC2)cc2c(=O)[nH]c(-c3cnc4sccc4c3)nc12 |
162,455,538 | COCC[C@@H]1[C@H](C)C/C=C\[C@H](O)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)NS1(=O)=O |
7,054,427 | CC1(C)[C@@H]2CCC(=O)[C@@]1(C)CC2 |
169,193,152 | CC(C)(C)[C@H](NC(=O)CC1CCOCC1)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(C#N)c1nncc3ccccc13)C2(C)C |
67,519,019 | O=[N+]([O-])c1ccc(NNCc2ccc(F)cc2)c(S(=O)(=O)Nc2ccccc2Cl)c1 |
58,880,121 | CCS(=O)(=O)c1cccc(-c2cc(C(=O)OC)c(Br)c3[nH]c4ncc(C)cc4c23)c1 |
4,695,560 | O=C(CCN1CCN(c2ccc([N+](=O)[O-])cc2)CC1)c1cccs1 |
135,770,626 | CC(C)OCn1cnc2c(=O)[nH]c(N)nc21 |
56,779,570 | Cc1cc(C)n(CC2CCCN2C(=O)c2ccc(NC3CC3)nc2)n1 |
52,656,142 | COc1cc2c(cc1OC)CN(C(=O)N[C@H](C)c1cc(OC)c(OC)c(OC)c1)CC2 |
159,736,554 | C=C(COC(C)COC(C)COC)c1ccc(C(=C)COC(C)COC(C)COC)cc1.C=C(COC(C)COC(C)COC)c1ccc(C(C)=COC(C)COC(C)COC)cc1.CC(=O)OC(C)=O.COCC(C)OCC(C)OC=C(C)c1ccc(C(C)=COC(C)COC(C)COC)cc1.COCC(C)OCC(C)OCC(C)(O)c1ccc(C(C)(O)COC(C)COC(C)COC)cc1 |
67,617,703 | CC1(C)OC[C@H]([C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@]2(O)NC(=O)OCC2c3ccccc3-c3ccccc32)O1 |
169,636,822 | CC(C)(CN1CCCC1)Nc1ccc(C(C)(C)C)cc1 |
139,691,935 | CC(CCl)C(CCl)CCl |
49,812,817 | Cc1ccc(NC(=O)Cn2nc3c(-c4nc(-c5cccc(F)c5)no4)cccn3c2=O)c(Cl)c1 |
69,518,135 | CCCCCCCCCCC1(C(=O)O)CCCC(C)C1(CCCCCCCCCC)C(=O)O |
152,107,623 | COc1ccc(OC)c(-c2ccc(N=[N+]=[N-])cc2)c1 |
33,846,425 | CC(C)c1nnc(NC(=O)C2=NN(C)C(=O)CC2)s1 |
156,288,717 | N#Cc1cc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)ccc1-n1c2ccccc2c2c3ccccc3ccc21 |
87,643,772 | NC(=O)N(S)c1cccc(OCCCCCOc2ccccc2-c2ccccc2)c1 |
146,653,626 | CCCCN(C(=O)NC)C1=CC=CN(C)C1N(C)C |
140,784,048 | C=CC1C=CC=CC1F |
24,868,966 | COCCOC(=O)N1C(=O)[C@@]2(C3=C1CCCC3)[C@H](C1CCCCC1OCCO)N1[C@H](C3CCCCC3)[C@H](C3CCCCC3)OC(=O)[C@H]1[C@@H]2C(=O)N1CCC2CC(OC)C(OC)CC2C1 |
124,150,593 | CC[C@@H]1OCC2(CCN(c3nc(N)c(-c4ccccc4)c(=O)n3C)CC2)[C@@H]1N |
158,716,391 | CNC(C)CCCC(=O)OC |
161,307,583 | COC(C)(C)C1CCN(C(=O)OC(C)(C)C)C1.COC(C)(C)C1CCNC1 |
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