CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
88,352,146 | O=P(O)(O)C1(S(=O)(=O)O)CC2CCCNC2C1 |
70,375,068 | CC(N)=O.O=C1C=c2ccc3[nH]ccc3c2=NC1=O |
125,017,913 | CC(=O)N1CCN(CC(N)=O)[C@H](c2ccc(OC(C)C)cc2)C1 |
59,244,082 | CCCCCCOc1ccc(C2(c3ccc(OCCCCCC)c(C(=O)O)c3)c3cc(Br)ccc3-c3ccc(CCCS)cc32)cc1C(=O)O |
142,416,465 | C/C=C/C(=O)N1CCCc2cccc(S)c21.Nc1ccc(F)cc1Cl |
69,011,415 | c1nscc1CC1CN(Cc2cnsc2)NN(Cc2cnsc2)C1 |
167,204,208 | Cc1c(-n2nccn2)sc2[nH]c(=O)n(C(C)(C)C(=O)NS(=O)(=O)C3(C)CC3)c(=O)c12 |
60,163,557 | COc1cc2c(cc1OCCCOc1ccc(Oc3cc(OC)c(OC)c(OC)c3)c([N+](=O)[O-])c1)N=C[C@@H]1CCCN1C2=O |
126,121,976 | CC(C)CN1C(=O)/C(=C\c2cc(Br)ccc2OCc2ccc(Cl)cc2)c2ccccc21 |
59,636,194 | Cc1ccncc1N1CCN(c2ccc(C(=O)C(F)(F)F)c(F)c2)C1=O |
152,867,322 | COc1cc(C2=NCc3ccnc(OC4CCOCC4)c32)ccn1 |
156,737,244 | CC.COc1nc(C)nc(N)c1C |
14,013,075 | O=c1[nH]c2c(Cl)ncnc2n1CCN1CCC(Cc2nc3ccccc3n2Cc2ccc(F)cc2)CC1 |
129,312,721 | CC(C)NC(=O)C1CCC(CC(C)NC(=O)C2CC(N)C2)C1 |
44,441,908 | COC(=O)c1ccc(N2CCN(C(=O)[C@@H]3C[C@@H]4Cc5c(cccc5OC)C[C@H]4N(C)C3)CC2)cc1 |
170,321,380 | Cc1c(OCCC[C@@H]2CCCN(CC(=O)Nc3ccc4c(C5CCC(=O)NC5=O)nn(C)c4c3)C2)cccc1-c1ccc(N2CCc3cccc(C(=O)Nc4nc5ccccc5s4)c3C2)nc1C(=O)O |
158,868,787 | CC(C)(C)c1ccc(OP(Oc2ccc(C(C)(C)C)cc2C(C)(C)C)Oc2ccc(C(C)(C)C)cc2C(C)(C)C)c(C(C)(C)C)c1.CC(C)(C)c1ccc(OP2OCCCO2)c(C(C)(C)C)c1.CCCCCCCCCCOP(Oc1ccccc1)Oc1ccccc1 |
6,598,946 | CCN(C(=O)CSc1nnc2ccccn12)[C@H]1CCS(=O)(=O)C1 |
90,305,408 | Cc1cc(O)cc([C@H](N)C(=O)O)c1-c1cc([C@@H](N)C(=O)O)ccc1I |
54,454,053 | Clc1ccc(C2CNC3Cc4ccccc4C32)cc1Cl |
97,035,048 | CCOc1ccc(SC)cc1N |
160,601,024 | C[C@@H]1C[C@H](Cn2ccc3nc(-c4cn[nH]c4)ccc32)CN1C(=O)C(C)(C)C.C[C@@H]1C[C@H](Cn2ccc3nc(-c4cn[nH]c4)ccc32)CN1C(=O)CCc1ccc(F)cc1.C[C@@H]1C[C@H](Cn2ccc3nc(-c4cn[nH]c4)ccc32)CN1C(=O)CCc1ccccc1.C[C@H]1C[C@H](Cn2ccc3nc(-c4cn[nH]c4)ccc32)CN1C(=O)CCc1ccccc1 |
145,553,180 | NCC(c1cccnc1)N1CCCCOCC1 |
87,832,800 | COC(=O)CN(C(=O)OC(C)(C)C)C(=O)C(CSCC=CCSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)NC(=O)CCC(N)C(=O)OC |
12,399,497 | COC(=O)c1ccc([N+](=O)[O-])cc1NC(C)=O |
166,024,403 | CC(C)C1(N(C)C)CN(C)C1 |
138,595,427 | N#CCC[C@H]1CCC[C@@H](Nc2c(C(=O)OCC3CC3)cnc3[nH]ccc23)C1 |
138,578,305 | CC(C)(C)OC(=O)N1CC2CC(CO)C[C@@H]2C1 |
56,828,935 | CCN(CCO)c1ccc(Br)cc1N |
84,662,407 | O=C(O)c1cnc(-c2ccn[nH]2)nc1 |
86,697,596 | CNC(=O)c1cc(I)cc(C(=O)NC)c1 |
90,193,852 | COc1ccc([C@H](Cc2c(Cl)cncc2Cl)OC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc(C=O)cc2)cc1OC |
18,945,409 | CCCCc1ccc(C(=O)N=C(N)N)cc1-n1cccc1 |
121,467,799 | Cc1ccc(C(Nc2ccc3c(c2)Sc2cccc(-c4cc(N5CCOCC5)cc(=O)[nH]4)c2S3)C2CCCCCC2)nc1 |
148,795,993 | NC1=N[C@](CF)(c2cc(CC(=O)c3ccc(Cl)cn3)ccc2F)[C@@H]2C[C@]2(CO)S1 |
5,479,409 | O=C(N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O)O[C@H]1CCOC1 |
137,383,720 | CCCCC(C)C(CC)NC(CC)CCC(C)CCCCC(C)C1CCCC(C)C1C |
145,577,652 | CCCCN(CC[C@H](O)c1ncccn1)c1nnnc2cc(N3CCOCC3)ccc12 |
155,785,368 | Cc1ccc2c(c1)c1cc(C)ccc1n2-c1ccc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)cc1-c1cc(-c2ccccc2)nc(-c2ccc(-c3ccc(N4c5ccccc5B5c6ccccc6N(c6ccccc6)c6cccc4c65)cc3)cc2)n1 |
90,297,172 | c1ccc(-c2c(-c3cccs3)nn3c(-c4ccccn4)cc4ccccc4c23)cc1 |
129,536,502 | Cc1cccn(CC(=O)N2CCCC[C@@H]2c2nnc(C3CCC3)o2)c1=O |
129,401,431 | CCOc1ccnc(N2CCN(C(=O)[C@@H]3CCCO[C@H]3C)CC2)n1 |
14,972,989 | CC(=O)c1cc(O)ccc1F |
44,602,044 | COc1cc(CN(CC(C)C)S(=O)(=O)c2ccccc2Br)cc(OC)c1 |
121,278,647 | CCC1CN(C)c2cccc3c2N1[C@H]1CCN(C(=O)O)C[C@@H]31 |
135,389,250 | Nc1nc2c(c(N3CCN(CCOC4CC4C(=O)O)CC3)n1)CCc1cc(OCc3ccc(Cl)cc3)ccc1-2 |
134,257,749 | CC(O)C1CCC(c2ccc3ccn(C)c3c2)CC1 |
45,141,605 | Cn1nc(C(N)=O)c2c1-c1nc(NCc3ccccc3)ncc1CC2 |
70,161,781 | CCOC(=O)C(NC(C)=O)[C@@]1(N=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)CCC(=O)C1 |
21,833,529 | CN(C(=O)CNc1cc(C(F)(F)F)nc(-c2ccccc2)n1)c1ccccc1 |
125,521,135 | C=CCNc1ccc(C(=O)N2CC[C@H](O)CC(C)(C)C2)cc1 |
89,103,840 | CN1CCNC[C@@H]1C(=O)NC1CCC1 |
59,444,662 | C/C(=N\[C@@H](C)c1ccccn1)c1ccccn1 |
136,799,793 | COC(=O)C(/C=N/c1ccc2c(c1)OCO2)=C(O)c1ccccc1 |
38,001,021 | CC[C@@H]1CN(C(=O)CCc2c(C)nc3ncnn3c2C)CCO1 |
170,421,834 | Cc1cc(N2C(=O)c3n[nH]c(CC(C)C)c3C2c2ccc(Cl)cc2)n(C)n1 |
23,159,401 | CN(C/C=C/C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OC1CCC1)CC1CC1 |
9,933,325 | CC(C)(C)OC(=O)N1CCN(c2ccc(-c3nc4cccc5c4n3CCNC5=O)cc2)CC1 |
157,852,298 | Oc1ccccc1-c1cccc(-c2ccccc2N(c2ccc(-c3ccc(-c4ccccc4)cc3)cc2)c2cccc(-c3cccc4c3-c3ccccc3C4(c3ccccc3)c3ccccc3)c2)c1 |
100,584,789 | C=CCOc1c(C#N)cc(F)cc1[N+](=O)[O-] |
166,924,693 | Cc1ccc(C(C)(C)N2CC[C@](CCc3ccccc3)(C3CCCO3)C2)cn1 |
141,199,731 | COc1cc(CCN2C[C@H](CN)[C@H](O)C2)ccn1 |
278,406 | CC1C(O)C(n2cnc3c(N)ncnc32)OC1C(O)CO |
155,215,483 | C=C(COC)C(=O)Oc1ccc(C2CC=C(OC)CC2)cc1 |
17,569,913 | Cc1ccc(/C=C/C(=O)N2CCC(NC(=O)c3ccccc3)CC2)c(C)c1 |
92,594,343 | COc1cc2c(cc1CN1CC[C@](Cc3cccc(-c4ccncc4)c3)(C(N)=O)C1)CCC2 |
141,202,305 | NCc1ccc(OS(=O)(=O)CF)c(OC(F)(F)F)c1 |
21,810,787 | COCOc1ccc(/C(=C2\CCOc3ccccc32)c2ccc(OC(C)N(C)C)cc2)cc1 |
162,524,745 | COc1ccc2c(O)cc3c(c2c1)[C@H](Cl)CN3C(=O)c1cc2cc(C(C)=O)c(O)cc2[nH]1 |
129,489,850 | N#Cc1cc(CN2CCC([C@@H](O)C(N)=O)CC2)ccc1F |
110,197,563 | O=C(C1CC(=O)N(C2CCCCC2)C1)N1CCC2(CC1)NCCc1c2[nH]c2ccccc12 |
988,386 | Cc1cn([C@@H]2O[C@H](COC(=O)c3ccccc3)[C@@H](O)[C@H]2O)c(=O)[nH]c1=O |
42,064,253 | Cc1nnc(NC(=O)CN2C(=O)N[C@@]3(CCc4ccccc43)C2=O)s1 |
87,171,259 | Cc1cc(OCCCO)cc(C)c1CCS(=O)(=O)N1CCC2(CC1)N=C(c1cccc(OCCCC(F)(F)C(F)(F)F)c1)NC2=O |
169,636,470 | CNC(I)NC |
156,875,636 | O=C(C(CO)c1ccncc1)N1Cc2cn(S(=O)(=O)c3ccc4ncsc4c3)nc2C1 |
57,224,641 | CC(C)C(=O)OCC(=O)[C@@]12OC(C)(C)O[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)C3(F)[C@@H](O)C[C@@]12C |
143,563,644 | CC(C)Nc1ccccc1SN |
53,588,945 | CCOCCN1CCN(Cc2nc(C(C)(C)C)no2)CC1 |
118,468,528 | CC(C)C(O)C(C)C(=O)n1c(=O)oc2ccccc21 |
127,046,766 | [H]/N=c1/c(C(=O)NCC)cc(Cl)cn1Cc1ccccc1 |
132,154,240 | CC[C@H](Cc1coc2ccc(C)cc12)N1CC2C=CC1CC2 |
154,189,073 | Cc1cc(N)c(Sc2c(N)nc(N)nc2N)cc1C |
1,743,367 | COc1cc(/C=C2\N=C(c3ccc(C(C)(C)C)cc3)OC2=O)cc(OC)c1OCc1ccc(I)cc1 |
9,104,524 | O=C(CNc1cc([N+](=O)[O-])ccc1NCCO)Nc1ccc(F)c(F)c1 |
89,766,213 | CC(C[C@@H]1OC(=O)N(c2cc(Cl)nc(N3CCOCC3)n2)[C@H]1C)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C |
168,909,408 | CC(O)CN1CCCN(C(C)C)[C@@H](C)C1 |
169,966,828 | CCC(O)CCCCCCCCCC(=O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1 |
140,763,454 | CC=Cc1cc(Cl)ccc1-c1cccc(C(=O)OC)c1 |
18,705,066 | CCC1C2C(C(=O)N1Cc1ccc3c(c1)OCO3)C(c1ccc(C#N)cc1)N1CCCC21 |
42,247,314 | COC(=O)c1cn([C@H]2C[C@@H](C(=O)NCCc3ccccc3)N(Cc3cc(C)ccc3C)C2)nn1 |
88,765,100 | SSCN1N=CC=Cc2ccccc21.c1cn[nH]n1 |
91,897,439 | COc1ccc(C/N=N/c2ccc(C(=O)O)cc2)cc1Br |
163,561,329 | CC(C)/N=C(/N=C/N)c1nc2c(s1)CCOc1ccc(C3CN(C(=O)[C@H](C)O)C3)cc1-2 |
69,408,620 | CCCCCCCCN1C=CN(CCCCCCCC)C1C(C)C |
100,702,527 | CCCOc1ccccc1CCCNC(=S)Nc1cccc(C(F)(F)F)c1 |
165,152,061 | c1ccc(-c2cc(-c3ccccc3)cc(-c3cc(-c4ccccc4)nc(-c4cc5ccccc5c5c4-c4ccccc4C5(c4ccccc4)c4ccccc4)n3)c2)cc1 |
102,294,750 | COc1cc2c3c(ccc(-c4ccccc4)c3c1O[C@@H]1O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]1O)C(=O)OC2 |
71,091,252 | CC(=O)c1cccc(-c2nc(N3CCOCC3)nc(N3Cc4ccccc4C[C@H]3CO)n2)c1 |
67,305,124 | CC(C)Oc1ccn(Cc2ccc(Cl)cc2Cl)c(=O)c1 |
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