CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
144,727,117 | CC.OB(O)c1ccc2c(c1)CNC[C@H]2c1ccc2ccccc2c1 |
157,462,688 | C.CCOC(=O)C(F)F.NCc1ccc(Cl)nc1.O=C(NCc1ccc(Cl)nc1)C(F)F |
125,897,120 | COc1ccc(/C=C(\C#N)C(=O)Nc2c(C)cccc2Cl)cc1 |
100,304,335 | COc1ccc(F)cc1S(=O)(=O)N(C)Cc1ccc(F)cc1 |
46,642,331 | NC(=O)C1CCN(C(=O)c2ccccc2-n2cnnn2)CC1 |
143,884,314 | CCCc1ccc(C(=O)OC)s1.Cc1cc(Cl)cc(OCC2CCCC2)c1 |
70,259,443 | CCCN(C(=O)NC1CC1)C(=O)c1cc(O)c(OC)cc1C |
146,020,526 | C/C(=N\NC(=O)c1ccnc(C)c1)c1cccs1 |
16,310,020 | CN(C1CCCCC1)S(=O)(=O)c1ccc(SCC(=O)c2c(N)n(C3CC3)c(=O)[nH]c2=O)nc1 |
155,008,963 | c1ccc2c(-c3ccc4ccc5c(-c6ccc(-c7ccc8c(c7)c7ccccc7c7c8ccc8oc9ccccc9c87)cc6)ccc6ccc3c4c65)cccc2c1 |
17,378,072 | C=CCn1c(SCc2cccc(Br)c2)nnc1C1CC1 |
90,030,512 | Cc1cc(C)c(-c2nc(C(C)O)[nH]c2C)cc1C(=O)N1CC(c2ccc(C#N)cc2)C1 |
31,584,047 | Cc1nc2ccccc2c(C)c1C(=O)OCC(=O)N1CCNC(=O)C1 |
171,359,188 | Cc1cc(N[C@H]2CCOC2)c2ccc(C(F)(F)F)cc2n1 |
11,507,027 | CCCCn1cc(C(=O)O)c(=O)c2ccccc21 |
161,685,882 | Cc1ccc2sc(C(C)C)nc2c1-c1n(-c2ccccc2)c2ccccc2[n+]1C |
155,148,386 | CCNC(=O)[C@H](C)NC(=O)C(NC(=O)CCC(C)(C)SC)C(C)C |
164,829,983 | COC1(C(=O)N[C@@H](C)c2ccc(-n3cc(F)cn3)nc2)CCC(c2nc3c(c(Nc4cc(C)[nH]n4)n2)NC(=O)CC3)CC1 |
96,526,170 | C[S@+]([O-])C[C@H](NC(=O)Cc1cccc(O)c1)c1ccccc1 |
775,528 | COc1ccc(C)cc1S(=O)(=O)n1nnc2ccccc21 |
137,354,747 | CN1CCCC1(C)c1nnc2ccc(O[C@@H]3CC[C@H](NC(=O)Nc4cc(C(C)(C)C)nc(C(=O)NCCO)n4)c4ccccc43)cn12 |
167,363,837 | c1ccc(-c2cc(-c3cccc(-c4c(-c5ccccc5)c(-c5ccccc5)nc(-c5ccccc5)c4-c4ccccc4)c3)nc(-c3cccc(-c4ccc5c6ccccc6c6ccccc6c5c4)c3)n2)cc1 |
122,641,264 | C/C(=C\c1ccccc1)C1CC1NC1CCN(CCO)CC1 |
153,429,750 | CC(=CC(=O)C1CN(C(=O)OC(C)(C)C)CCC1C)N(C)C |
90,341,429 | C#CCOC(=O)C(C)(C)P(=O)(O)O |
132,103,194 | Cc1ccccc1CS(=O)(=O)NC12CC(NC(=O)COc3ccc(Cl)c(F)c3)(C1)C2 |
126,538,572 | CC1CN(c2ccc(C(F)(F)F)cc2)C(=O)c2c(C3CN(C(=O)OC(C)(C)C)C3)cnn21 |
135,328,413 | CCC(F)(F)CS(=O)(=O)Nc1c(F)ccc2c(Oc3ncccc3-c3ccnc(N[C@@H]4CNC[C@H](C)C4)n3)c(C)ccc12 |
69,941,331 | CCOC(=O)N(C)C(COc1cccc(-c2cccc(NC(=O)NCc3ccccn3)c2)c1)C(=O)O |
167,075,989 | CN(CC(=O)N1CC(C(=O)Nc2ccccc2)CC1C#N)C(=O)c1cc(-c2ccccc2)ccc1Cl |
57,403,172 | COc1ccccc1N1CCN(CCN(C(=O)C23CC4CC(CC(CF)(C4)C2)C3)c2ccccn2)CC1 |
143,841,834 | CNCc1ccc(-c2ccc3c(c2)COC2(CCN(C4CCC4)CC2)O3)cc1.NC=O |
163,984,181 | C/N=C1\CC=C([N+](=O)[O-])C=C1C |
132,072,083 | C/C(=N\C(C(=O)N1C2CCC1CC2)C(=S)c1cnc(N[C@@H](C)C2CCC2)cc1C(F)(F)F)C(=O)NCC(C)(C)O |
164,625,441 | NC1CCN(c2c(NC(=O)c3cn4ccccc4n3)cncc2-c2cc(Cl)cc(Cl)c2)CC1 |
19,607,759 | Cc1ccccc1C(=O)Nc1ccc(C(=O)N2CCCC(O)(CO)c3ccccc32)c(Cl)c1 |
22,360,591 | Oc1ccc(F)cc1Cn1cncn1 |
145,794,624 | CCN(C(=O)N/C(N)=N/CCOCc1ccccc1)c1c(C)cccc1Cl |
2,627,472 | O=C(COc1ccc(Cl)cc1Br)NCc1ccc(Cl)cc1 |
58,499,245 | CN(c1ccc(F)c(F)c1)n1cccc(C(=O)CC/C=C/c2ccc3c(c2)NC(=O)/C3=C\c2ccc[nH]2)c1=O |
69,623,395 | Nc1cc[nH]c1C#Cc1ccccc1 |
166,075,048 | CC(C)n1cc(C(=O)Nc2ccc(Oc3ncnc4c3CCN(CCC3CCN(C)CC3)C4)c(F)c2)c(=O)n(-c2ccc(F)cc2)c1=O |
117,663,574 | CC(=O)[C@H](CO)NC(=O)[C@@H](NN[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)S)[C@@H](C)O)[C@@H](C)O |
3,708,153 | CC1(C)C=Cc2cc(OCc3ccc([N+](=O)[O-])cc3)c(OCc3ccc([N+](=O)[O-])cc3)cc2O1 |
22,634,412 | COc1ccc(C2(C(=O)Nc3nc4ccc(C(=O)Nc5c(C)cccc5C)cc4s3)CC2)cc1 |
159,598,805 | COCc1cccc(Cn2cc(-c3cc(-c4cccc(C#N)c4)nc(N[C@@H]4CCC[C@H]4C)n3)nn2)n1 |
135,343,252 | N#C[C@@H]1C[C@H]1C(=O)Nc1cc2cc(-n3c(=O)[nH]c4ccccc43)cc(N)c2cn1 |
40,108,328 | C[C@@H]1CCCC[C@@H]1NC(=O)NC(=O)COC(=O)C1(O)CCCCC1 |
131,508,765 | COc1cc(C)ccc1C(O)C(F)(F)F |
89,319,388 | CC(C)C1=CC2CCC(=O)OC2C=C1 |
141,775,713 | CCCc1ccc(OC(=O)C2CCC(C3CCC(CCC)CC3)CC2)cn1 |
90,041,011 | CC(C)C[C@H](NC(=O)[C@@H](N)COC(F)F)C(=O)N[C@@H](Cc1ccccc1)C(=O)[C@@]1(C)CO1 |
161,351,757 | COc1nc2nc(C)n(C)c2nc1Cc1ccc(C(F)(F)F)cc1 |
88,314,072 | CC(=[Zr+2])c1ccc(C)cc1.CC(C)(C)c1ccc2[cH-]c3ccc(C(C)(C)C)cc3c2c1.Cl.Cl.[C-]1=CC=CC1 |
122,577,218 | C/C=C/CCC1COC(c2cc(F)c(C(F)(F)Oc3cc(F)c(-c4ccc(C(F)(F)F)cc4)c(F)c3)c(F)c2)OC1 |
163,918,104 | Cc1c(-c2nc3cc(CN4CC[C@@H](C(=O)O)C4)ccc3o2)cccc1-c1cccc(-c2nc3c(s2)CN(CC2CC2)CC3)c1C |
69,320,975 | CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N(C[C@@H](O)[C@@H](N)Cc2cc(F)cc(F)c2)C(CO)CO)c1 |
162,099,427 | Cn1cc(-c2ccc(N)cc2)cc1C(=O)CO.Cn1cc(Br)cc1C(=O)CO |
20,274,274 | O=C(O)CC(=S)N/C=C/Cl |
124,436,395 | O=C(c1ccoc1)N1CCCN(C(=O)[C@@H]2CC=CCC2)CC1 |
91,435,244 | CC(=O)OC1[C@@H](OC(C)=O)[C@H](O)C(N=[N+]=[N-])C[C@H]1N=[N+]=[N-] |
18,451,252 | Nc1ncc(-c2cncc3ccccc23)c2scc(-c3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)cc3)c12 |
160,723,382 | C.C.C.C.C.Cc1cc(F)c(C)c(F)c1.Cc1cc(F)c(C)c(F)c1.Cc1cc(F)c(C)c(F)c1.Cc1cc(F)c(OC(F)(F)F)c(F)c1.Cc1cc(F)c(OC(F)F)c(F)c1.Cc1ccc(C(F)(F)F)c(F)c1.Cc1ccc(C)c(F)c1.Cc1ccc(C)c(F)c1.Cc1ccc(C)cc1.Cc1ccc(C)cc1.Cc1ccc(C)cc1.Cc1ccc(C)cc1.Cc1ccc(C)cc1.Cc1ccc(Cl)c(F)c1.Cc1ccc(F)c(F)c1 |
10,352,934 | CCC(F)(F)C(CC1CCC1)C(=O)O |
90,314,915 | COc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)C(OCc3ccc4ccc5cccc6ccc3c4c56)C2O)(c2ccccc2)c2ccc(OC)cc2)cc1 |
25,155,484 | C[C@@H]1CN2c3ccc(C#C[Si](C)(C)C)cc3CC3(C(=O)NC(=O)NC3=O)[C@H]2[C@H](C)O1 |
20,486,628 | C#CCN(N)c1nc(-c2ccccc2Cl)n(CC)c(=O)n1 |
167,402,162 | c1ccc(-c2ccc(N(c3ccccc3)c3cc4c5cccc(-c6ccccc6)c5oc4c4ccccc34)c3ccccc23)cc1 |
1,247,113 | O=C(CSc1ccccc1)N1CCC2(CC1)OCCO2 |
20,693,366 | CC(CSc1ccc(OS(=O)(=O)C(F)(F)F)cc1)C(=O)OC(C)(C)C |
58,314,933 | CC(=O)NCc1cccc(-c2cc(NC3CC3)n3ncc(/C=C4\CC(=O)NC4=O)c3n2)c1 |
69,668,022 | CN1c2cccc(F)c2NC(=O)c2cc(N3CCN(C(=O)c4ccccc4C(F)(F)F)CC3)nnc21 |
99,975,739 | CCOC(=O)N1CCN([C@@H]2CS(=O)(=O)C[C@H]2O)C(=O)C1 |
125,661,670 | Cc1cc(Br)c(Cl)cc1NC(=O)[C@H](C)N1C(=O)[C@@H]2[C@H](C1=O)C1(Cl)c3ccccc3C2(Cl)c2ccccc21 |
153,781,292 | O=C(O)C(=Cc1c(Cl)cccc1Cl)C(=O)CCc1ccccc1I |
60,128,732 | C[C@H](CO)C1CCC2[C@@H](O[Si](C)(C)C(C)(C)C)CCC[C@]12C |
39,739,644 | Cc1ccc(CC(=O)/N=C2\S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(Br)cc2F)cc1 |
121,247,815 | CCN(CC)C1CC(C)(C)N(O)C(C)(C(C)C)C1 |
137,125,887 | COC(=O)C(N)C(C)Cn1nc(-c2cc(C(C)C)c(O)cc2O)n(-c2ccc3c(ccn3C)c2)c1=O |
143,212,815 | CC(C)n1c(N2CC[C@H](O)C2)nc(OCc2ccc(F)cc2F)c(Br)c1=O |
5,309,670 | CCCc1cc(C(=O)NCc2ccc(OC)cc2)no1 |
95,125,369 | COc1cccc(-c2cc(CN[C@@H](C)C(=O)NC3CCCC3)on2)c1 |
134,375,820 | FC1CCN(Cc2ccc(C#Cc3cc4cccnc4[nH]3)s2)CC1 |
3,193,465 | Cc1ccc(C(c2nnnn2Cc2ccccc2)N2CC=C(c3ccc(F)cc3)CC2)cc1 |
168,395,625 | C#C[C@@]1(Cl)[C@H](O)[C@@H](CO[P@](=O)(NC(C)C(=O)OC(C)C)Oc2ccccc2)O[C@H]1n1cnc2c(NC)nc(N)nc21 |
54,122,481 | CCON=Cc1ccc(C(=O)Nc2ccc3c(c2)CC(CC(=O)OCC)CO3)cc1 |
124,854,818 | Cc1ccc(C(=O)Nc2cnn(C[C@@H]3CCCCN3C(=O)c3ccc(C)o3)c2)o1 |
169,230,803 | COc1cc2ncnc(Nc3cc(C)c(Oc4ccn5ccnc5c4)cc3OC)c2cc1NC(=O)/C(F)=C/[C@H]1CCCN1C |
669,565 | CC(C)NC(=O)c1ccccc1Oc1ccccc1 |
2,304,557 | CCCCCCCCCNC(=O)CC[C@@H](C)O |
140,163,690 | C[C@@H](Cc1ccccc1)Oc1cc(CO)nc(C(=O)O)c1 |
156,810,909 | N#Cc1ccc(-n2ccc3cc(C(=O)N4CC[C@@H](F)C4)cnc32)cc1 |
15,728,707 | COC(=O)c1cccc(C(=O)N(O)c2ccc3ccccc3c2O)c1 |
153,303,081 | [C-]#[N+]c1cc(C(F)(F)F)ccc1-c1c(-n2c3ccccc3c3ccc(-c4ccccc4C)cc32)cc(C#N)cc1-n1c2ccccc2c2ccc(-c3ccccc3C)cc21 |
161,924,424 | CC(O)(CO)c1ccc(Br)cc1.CC(O)(CO)c1ccc(C(=O)O)cc1.C[C@@H]1[C@H](N)CCCN1c1cnc(C(N)=O)c(Nc2cnn(C)c2)n1.C[C@@H]1[C@H](NC(=O)c2ccc(C(C)(O)CO)cc2)CCCN1c1cnc(C(N)=O)c(Nc2cnn(C)c2)n1 |
160,825,758 | CC(C)(C)OC(=O)CCC(=O)NCc1nc2ccc(-c3c[nH]c4cc(F)ccc34)cc2[nH]1 |
7,316,384 | O=C(NCCSCc1ccc(Cl)c(Cl)c1)[C@H]1COc2ccccc2O1 |
135,226,523 | C=C(C)C(=O)Oc1cc(C(C)(c2ccc(C)cc2)P2(=O)Oc3ccccc3-c3ccccc32)ccc1N1C(=O)c2ccc(C(c3ccc4c(c3)C(=O)N(C)C4=O)(C(F)(F)F)C(F)(F)F)cc2C1=O |
71,124,159 | CCN(CCNc1ccc2[nH]ncc2c1)Cc1cc(OC)cc(OC)c1 |
8,035,174 | CCOC(=O)N1CCN(C(=O)Nc2sc3c(c2C#N)CCC3)CC1 |
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