CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
57,891,521 | CCN(CCOC)C(=O)c1cccc2oc(C(=O)Nc3ccc(C)cn3)c(NC(=O)C3CCC(C(=O)N(C)C)CC3)c12 |
163,917,728 | CC(=O)OC1C=C2[C@@H](O)[C@@H](OC(C)=O)CCC2(C)C2CCC3(C)C(C)CCC3C12 |
20,207,685 | CC(=O)CCc1ccc(S(N)(=O)=O)cc1C |
146,225,665 | C=CC(=O)N1C[C@H](C)N(C2=NP(C)(=O)N(c3c(C)ccnc3C(C)C)c3nc(-c4ccccc4F)c(Cl)cc32)C[C@H]1C |
19,384,074 | CCCCc1cn(-c2c(C(C)C)cnn2CC)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)nc1 |
163,792,524 | CC(C)COC(=O)C1=NC2=CC=C(F)CC2C1=C(N)C=[N+](N)CC1CCN(S(=O)(=O)c2ccc3c(c2)OCC3)CC1 |
162,087,517 | CCCCOCCOCCOCCO.CCOC(CO)OCC |
168,786,659 | Cc1cc2c(-c3ccc4c(c3)c3ccccc3n4C)cccc2[c-]1[Si](C)(CCCCCCOC(C)(C)C)[c-]1cc(CCCCCCOC(C)(C)C)c2ccccc21.Cl[Zr+2]Cl |
134,400,166 | CC1=CCCC(C(=O)O)=N1 |
69,702,692 | CN1C(=O)C2CNC(C(=O)O)C2C1=O |
136,365,276 | CCCCCCCCOc1ccc(C(C)(C)C)cc1C(O)(c1cc(C(C)(C)C)ccc1OCCCCCCCC)C(C)/N=C/c1cc(C(=O)OC(C)C)ccc1O |
53,445,248 | C=C(C)C(=O)O.C=C(C)C(=O)O.CC(C)(C)C(O)O |
16,670,382 | COc1cccc(Cn2c3cc(C)sc3c3cnn(Cc4cccnc4)c(=O)c32)c1 |
39,773,356 | CC(C)(CNCCCCN1CCCCCC1)CN1CCOCC1 |
135,629,803 | Cc1ccc(OCCCn2c(O)c(N=O)c3cc(C)cc(C)c32)cc1 |
53,579,676 | O=C(NCc1ccccc1N1CCCC1)c1cc(F)ccc1[N+](=O)[O-] |
152,976,926 | Cc1[nH]nc(C(=O)O)c1Cc1ccc(-c2ccc(C#N)cc2)cc1 |
15,986,609 | Cc1ccc2oc(=O)c(CC(Cc3cccc(OCCCN4CCCCC4)c3)C(=O)NO)cc2c1 |
71,190,195 | CSC[C@H]1[C@H]2CC[C@@]3(CC[C@@H]4[C@](C)(CN=[N+]=[N-])CCC[C@@]4(C)[C@@H]3C2)[C@@H]1O |
66,547,117 | O=C(Cn1nc(SCC2CC2)sc1=S)Nc1ccc2ncnc(Nc3cc(Cl)c(Cl)cc3F)c2c1 |
60,181,849 | CCNC(=O)c1cc(C)nc(N2CCCCC2)n1 |
89,660,632 | c1ccc(-n2c3ccccc3c3cc4c(ccc5c6ccccc6n(-c6ccc(-c7ccncc7)cn6)c45)cc32)cc1 |
160,358,602 | C.CC(C)n1cccc1.CC(C)n1cccn1.CC(C)n1cccn1.CC(C)n1ccnc1.CC(C)n1ccnn1.CC(C)n1cnnc1.CC(C)n1nccn1.CC(C)n1ncnn1 |
100,012,055 | CN(c1ccc(C(=O)NCCCc2ccc(Cl)cc2)cc1)S(C)(=O)=O |
2,997,088 | NC(=O)C1CCN(Cc2nc(-c3ccccc3Cl)no2)CC1 |
77,560,395 | C=CC1(C)C=C2CCC3C(C)(C(=O)O)CCCC3(C)C2CC1.C=CC1(C)CCC2C(=CCC3C(C)(C(=O)O)CCCC23C)C1 |
157,650,986 | COC(=O)c1cnc2[nH]c(=O)n([C@@H](C)c3ccccc3)c2n1.C[C@@H](c1ccccc1)n1c(=O)[nH]c2ncc(C#N)nc21 |
40,673,084 | C[C@@H](NS(=O)(=O)c1ccccc1F)c1cccnc1 |
169,849,395 | C=C(CC)C(COC)CC(F)CC |
52,510,237 | COc1ccc(C(=O)NC[C@]2(N(C)C)CCC[C@@H](C)C2)cc1S(=O)(=O)N1CCOCC1 |
80,510,191 | COc1nnccc1C#N |
159,580,043 | C.C.C.C.C.Cc1ccc(N)c(Br)c1.Cc1ccc(Nc2nc(Cl)nc(Cl)n2)c(Br)c1.Cc1ccc(Nc2nc(Cl)nc(Nc3ccc(C#N)cc3)n2)c(Br)c1.Cc1ccc(Nc2nc(N)nc(Nc3ccc(C#N)cc3)n2)c(Br)c1.Cc1ccc(Nc2nc(NCNc3nc(Nc4ccc(C#N)cc4)nc(Nc4ccc(C)cc4Br)n3)nc(Nc3ccc(C#N)cc3)n2)c(Br)c1.Clc1nc(Cl)nc(Cl)n1.II(I)I(I)I(I)I(I)I.I[IH]I(I)I(I)I(I)I.I[IH]I(I)I(I)I(I)I(I)I.N#Cc1... |
57,665,698 | CC(C)C[C@H](NC(=O)c1cc2ccccc2s1)C(=O)NC[C@@H](O)[C@H](O)CNS(=O)(=O)c1ccc(F)cc1Cl |
44,332,978 | C[C@H](NC(=O)Nc1cccc2cc(OP(=O)(O)O)ccc12)c1nc(Cc2ccc(Cl)c(Cl)c2)no1 |
144,060,117 | CC.CC1(C)c2ccccc2-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc(-c4ccc5c(c4)c4c6ccccc6ccc4n5-c4ccccc4)cc3)cc21 |
13,978,778 | C=C(COC(=O)OCC)CS(=O)(=O)c1ccccc1 |
24,821,334 | CN(C)Cc1cc(=O)c2c(OCCCCOc3ccccc3)c3ccoc3cc2o1 |
66,852,527 | Cc1noc(C)c1S(=O)(=O)n1cc(CCl)c2ccccc21 |
76,397,145 | CC(=NOCC(=O)NCCCCNC(=O)CON=C(C)c1cccs1)c1cccs1 |
126,763,764 | Cc1cnc2c(C(=O)NC3(c4ccc(C(F)(F)F)cc4F)CCOCC3)cnn2c1 |
16,339,234 | Cc1cc(C(=O)CSc2nnc(N3CCOCC3)n2Cc2ccccc2)c(C)n1Cc1ccco1 |
58,744,602 | CN(C)CCCCNC(=O)c1cn2c3cc4oc5cc([N+](=O)[O-])ccc5[nH]c4cc3oc3c(NCCN4CCCC4)c(F)cc(c1=O)c32 |
57,075,715 | COC(=O)c1nc(-c2ccc(Cl)c(Cl)c2)ccc1N=O |
2,550,236 | Cc1nc2ccc(NC(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)cc2s1 |
53,070,762 | Cc1ccc(-n2nc(N3CCC(C(=O)NCCc4cccs4)CC3)ccc2=O)cc1Cl |
129,380,328 | O=C(CCc1ccc(Cl)cc1Cl)N1CCCC[C@H]1c1ncc[nH]1 |
144,311,108 | C=O.CCCCOC(=O)/C(=C/NCc1ccc(OC)cc1)NCc1ccc(OC)cc1 |
99,990,901 | O=C1C[C@H](c2cccc(O)c2)c2cc3c(cc2O1)OCO3 |
131,707,503 | O=C1OC[C@@H](Cc2ccccc2)N1C(=O)[C@@H]1CC=C[C@@H]1O |
155,248,078 | C=C(F)/C=C(/NC)c1[nH]c2ncc(-c3cnc4c(c3)c(=O)c(C(=O)O)cn4C)c(N3CCC4CN(C)CCC43)c2c1F |
67,584,036 | COc1cc(C=Cc2sc3ccccc3[n+]2C)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O |
126,148,636 | C/C(=N/NC(=O)[C@@H](C)Sc1ccc(C)cc1)c1ccc(Br)cc1 |
140,957,612 | c1ccc(-n2c3ccccc3c3c2ccc2c4c5oc6cccnc6c5ccc4n(-c4ccccc4)c23)cc1 |
19,855,289 | CC(C)(C)Oc1cc([N+](=O)[O-])sn1 |
125,471,533 | COP(=O)(O)[C@@](C)(O)c1ccc2c(c1)OCO2 |
99,787,458 | CCNC(=O)CN1CCC[C@@H](N2CCN(C(=O)OC(C)(C)C)CC2=O)C1 |
9,368,354 | CC[C@H](C)NS(=O)(=O)c1ccc(C(=O)N[C@@H](C)c2cc3ccccc3o2)cc1 |
25,478,827 | Cc1ccc([C@H](CN2CCOCC2)NC(=O)COc2ccccc2C)cc1 |
2,324,892 | O=C(CCl)N(Cc1ccc(Cl)c([N+](=O)[O-])c1)c1ccccc1 |
143,904,018 | CCOC(=O)c1cn(CC2CCOCC2)c2ccc(C)cc2c1=O |
58,186,735 | COC(=O)c1ccc(O/C(=C\N(C)C)C(=O)c2ccc3cc(C)ccc3c2)cc1 |
5,358,782 | O=C1/C(=C/c2ccc3c(c2)OCO3)C(=S)SN1Cc1ccco1 |
142,314,433 | NS(=O)(=O)c1ccccc1C1CNCc2ncsc21 |
166,812,764 | Cc1ccc(Sc2ccc(N)c(/N=N/c3cc(C)cc(C(C)(C)C)c3O)c2)c(C)c1 |
170,370,774 | c1ccc2c(c1)oc1cccc(-c3nc(-c4ccc5oc6cccc(-n7c8ccccc8c8ccccc87)c6c5c4)nc(-n4c5ccccc5c5ccccc54)n3)c12 |
88,813,420 | CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CCSC)NC(=O)[C@H](Cc1c... |
118,959,714 | COc1c(-c2cc(Cl)c(=O)n(Cc3nccs3)c2)nn(C(=O)c2ccsc2)c1NCc1ccc(Cl)s1 |
124,850,137 | CCOc1cccc(CNC(=O)[C@@H]2COCCN2CC(F)(F)F)c1 |
69,660,243 | C[C@]12CC[C@H]3[C@@H](CC=C4C=C(O)C=C[C@@]43C)[C@H]1CC[C@@H]2[C@H]1CCC(=O)OC1 |
70,660,865 | c1ccc(OCC2C[C@H]3CC[C@@H](C2)C3)cc1 |
99,994,204 | O=C([C@H]1CCOC1)N1CCC[C@@H](Cc2nc(-c3cnccn3)no2)C1 |
163,682,835 | COc1cccc2[nH]c(C(=O)N3C[C@@H]4CCC[C@@H]4[C@H]3C(=O)N[C@@H](CC3CCCC3=O)C(=O)C(=O)NC3CCCCC3)cc12 |
67,510,529 | Cc1cc(C(=O)NCc2cnc(OCC(F)(F)F)c(Br)c2)cc(NC(=O)C2CC2)n1 |
153,631,551 | CN(C)CCOc1ccc(Nc2ncc3c(n2)N(C2CCCC2)C(=O)C2(CC(=O)N(C)C2=O)C3)cc1F |
20,560,907 | CCCCCCCCCC(=O)C1CCC(c2ccc(F)cc2)CC1 |
97,063,626 | C[C@@H](NC[C@H]1CCCn2ccnc21)C(=O)NC1(C#N)CCCCC1 |
125,145,047 | C[C@@H]1CCCC[C@H]1NC(=O)C(=O)NCCCc1ccccc1 |
5,253,577 | Cc1nn(CCC(=O)Nn2c(=S)[nH]c3ccccc3c2=O)c(C)c1Cl |
57,217,869 | CC1CCC(C(C)C)C(OOC(CCN2C(=O)C=CC2=O)OOC2CC(C)CCC2C(C)C)C1 |
58,769,062 | O=C1/C(=C/c2cc(-c3ccc(C(F)(F)F)cc3)co2)SC(=S)N1Cc1ccccc1 |
138,710,606 | CCCCCCCC(CCCCC)CCCCn1cc(CCC(=O)C(CCCC)CCCCC)nn1 |
143,772,183 | CCCCC(=O)/C(C)=C(/C)C(C)=O.CNc1cc(C(F)(F)F)cc(C)n1 |
70,700,242 | CC(C)(C)OC(=O)c1nc(N)c(C(=O)O)s1 |
88,174,553 | CCCC(O)N(C)C(=O)C(F)(F)F |
71,728,466 | C[N+](C)(C)C[C@@H](CC(=O)[O-])OC=O |
161,825,924 | C=CC(=O)N1CCc2cc(S(=O)(=O)N3CCC[C@@H](Nc4ncc(SCc5ncc(C(C)(C)C)o5)s4)C3)ccc21.C=CC(=O)NC1CCC(C(=O)N2CCC[C@@H](Nc3ncc(SCc4ncc(C(C)(C)C)o4)s3)C2)c2ccccc21.C=CC(=O)Nc1ccc(C(=O)N2CCC[C@@H](Nc3ncc(COCc4ncc(C(C)(C)C)o4)s3)C2)cc1.C=CC(=O)Nc1ccc(S(=O)(=O)N2CCC[C@@H](Nc3ncc(SCc4ncc(C(C)(C)C)o4)s3)C2)cc1 |
71,144,436 | COc1ccc(C(=O)NC(c2ccc(F)cc2)c2ncccc2C(F)(F)F)cn1 |
2,432,585 | O=C(CNC(=O)c1ccc(Oc2ccccc2)cc1)O[C@H]1CCOC1=O |
164,555,941 | CN1C[C@H](N)CCN1 |
158,171,523 | O=C(Nc1ccc(Oc2ccc(NC(=O)c3ccc4nc5c(nc4c3)-c3cccc4cccc-5c34)cc2)cc1)c1ccc2nc3c(nc2c1)-c1cccc2cccc-3c12.O=C(Nc1ccc2c(c1)NOc1ccccc1-2)C(=O)Nc1ccc2c(c1)NOc1ccccc1-2.O=C1c2ccccc2-c2nc3ccccc3c(=O)n21.O=C1c2ccccc2-c2nc3ccccc3nc21.O=c1[nH]c2nc3ccccc3n2c2ccccc12.O=c1[nH]c2nc3ccccc3n2c2ccccc12.O=c1nc2oc3ccccc3n2c2ccccc12.O=c1nc2... |
145,144,933 | C(=C\c1cccc2cc3c(cc12)-c1ccccc1C31c2ccccc2-c2ccc(-c3ccccc3)cc21)\C(=C/C=C/Nc1ccc(-c2ccccc2)cc1)c1ccccc1 |
14,245,861 | CN1C[C@H](Cc2ccccc2)N(C)[C@H](c2ccccc2)[C@H]1c1ccccc1 |
158,035,816 | CSC1CC(=O)N(CCOCCOCCN2C(=O)C=CC2=O)C1=O.CSC1CC(=O)N(CCOCCOCCN2C(=O)C[C@@H](C)C2=O)C1=O |
143,878,691 | CC[C@@H](C)CC(C(=O)Nc1ccn(CCCOC(C)(C)O)n1)N1CC(Oc2ccccc2Cl)=CC1=O |
21,351,075 | Cc1cc(C)cc(O[Al]Oc2cccc3c(C)cc(C)nc23)c1 |
140,263,202 | CC#N.COc1ccc(Oc2cc(C)c(C(=O)CBr)c(C)c2)cc1 |
160,503,548 | CC.CC.CC.CC.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C1CCC(C(C)C)C1.CC(C)C1CCN(C(C)C)C1.c1ccccc1.c1ccncc1 |
59,935,213 | CCCCN1/C(=C/C=C/C=C2\C(=O)NC(=O)N(c3cccc(C)c3)C2=O)Oc2ccc(-c3ccccc3)cc21 |
58,401,192 | CCCCCCc1cc(C)sc1-c1sc2cccc3c4c(-c5sc(-c6ccc(-c7cc(CCCCCC)c(-c8sc9cccc%10c%11c(-c%12sc(-c%13sc(C)c%14c%13C(=O)c%13cc(CC(CC)CCCC)c(CC(CC)CCCC)cc%13C%14=O)cc%12CCCCCC)sc%12cccc(c8c9%10)c%12%11)s7)c7nsnc67)cc5CCCCCC)sc5cccc(c1c23)c54 |
171,063,195 | CO[C@@]1(O)c2ccccc2O[C@H](c2ccccc2)[C@H]1O |
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