CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
157,715,267 | C=C(OS(=O)(=O)C(F)(F)F)C1(c2ccccc2)CCN(C(=O)OC(C)(C)C)CC1.C=CC1(c2ccccc2)CCN(C(=O)OC(C)(C)C)CC1.CC(=O)C1(c2ccccc2)CCN(C(=O)OC(C)(C)C)CC1.CC(=O)C1(c2ccccc2)CCNCC1.CC(C)(C)OC(=O)N1CCC(CC=O)(c2ccccc2)CC1.CC(C)(C)OC(=O)OC(=O)OC(C)(C)C |
25,347,778 | COc1ccccc1N1CCN(C(=O)[C@@H]2Cc3cc(Cl)ccc3O2)CC1 |
68,489,611 | CC(C)(NC(=O)CN1CCC(C(C)(C)S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1)c1ccccc1 |
53,903,643 | CCNC(=O)c1ccc(C=CC(=O)O)cc1 |
135,656,352 | COc1ccc(-c2cnc(N)nc2-c2ccc(OCc3cccc(Cl)c3)cc2O)cc1OC |
98,386,740 | COc1ccccc1[C@@H]1/C(=C(\O)c2c(C)nc3c(C)cccn23)C(=O)C(=O)N1CCN1CCOCC1 |
167,595,276 | CC(C)c1ccc([I+]c2ccc(F)cc2)cc1 |
57,007,207 | CCC(=O)OC(OC(=O)CC)(OC(=O)CC)C(=O)[C@@]1(O)CC[C@H]2[C@@H]3CC(C)C4=CC(=O)C=C[C@]4(C)[C@H]3C(O)C[C@@]21C |
89,586,714 | CC(C)Oc1cccc(OC(C)C)c1-c1cccc2c1[P@@](c1ccccc1)CO2 |
97,561,435 | CCOc1ccccc1[C@@H](CC)NC(=O)NCC[S@@+](C)[O-] |
70,368,508 | O=C1OCC[C@H]2CCC[C@@H]12 |
124,532,678 | N#Cc1ccccc1COc1ccc(Br)cc1/C=C1\C(=O)NC(=O)N(c2ccc(F)cc2)C1=O |
136,753,685 | COc1cc(OC)cc(-c2nc3n(n2)[C@@H](c2ccccc2)C(C(N)=O)=C(C)N3)c1 |
19,372,813 | C#Cc1cc2c(cc1CCCCC)C(C)(C)CCC2(C)C |
124,380,770 | O=C(NCCSCc1ccc(Cl)cc1)c1ccc(CSCc2ccccc2)cc1 |
166,161,944 | CC#Cc1ccc(C(=O)OC)c2c1cnn2C1(c2ccc(Br)cc2)COC1 |
145,742,959 | c1ccc(N(c2ccc(-c3cccc4oc5cc6c(cc5c34)-c3ccccc3C6(c3ccccc3)c3ccccc3)cc2)c2cccc3c2sc2ccccc23)cc1 |
159,833,218 | COc1ccc(-c2cc3nccnc3c(OC[C@@H]3CN(S(C)(=O)=O)CCO3)n2)cc1OC.S |
143,113,753 | CCc1c(C)n(C(=O)c2ccc(OC)cc2)c2ccccc12 |
88,975,683 | CCOc1cc2c(c(F)c1OCC)CNN(CC(=O)c1ccc(S(F)(F)(F)(F)F)cc1Cl)C2 |
98,197,715 | [H]/N=c1/c2c(ncn1CCCn1ccnc1)Oc1cc(O)ccc1[C@@H]2c1ccc(C)cc1 |
87,705,785 | C=C(C)C(=O)OCCOOC(=O)c1ccccc1O |
143,144,023 | O=C(O)c1ccc(OCC(=O)N2CC[C@H](NC3(c4cccc5ccccc45)CC3)C2)cc1 |
2,434,041 | Cc1ccc(SCC(=O)N[C@@H](C)CCc2ccccc2)cc1 |
136,822,487 | O=C1N/C(=N/N=C/c2ccc(Br)cc2)S[C@@H]1c1ccccc1 |
57,820,370 | Cc1ccc(Nc2ncc3ccn(-c4cc(F)c(CN5CCOCC5)c(F)c4)c3n2)cc1CN1CCNC(C)(C)C1 |
171,344,754 | Cn1cc(-c2nc(NC3CCN(S(C)(=O)=O)CC3)ncc2F)cn1 |
157,332,986 | COCC(=O)O.COCC(=O)O.COCCCS(=O)(=O)O.COCCCS(=O)(=O)O.COCCCS(=O)(=O)O.COCCCSOOO.Cc1cc(/N=N/c2c(-c3ccccc3)c(C#N)c3nc4ccccc4n3c2O)c(OCCCSOOO)cc1/N=N/c1ccc(/N=N/c2ccc(SOOO)cc2)cc1S(=O)(=O)O.Cc1cc(/N=N/c2c(C)c(C#N)c3nc4ccccc4n3c2O)c(OCCCS(=O)(=O)O)cc1/N=N/c1cc(C)c(/N=N/c2ccc(SOOO)cc2C(=O)O)cc1OCCCS(=O)(=O)O.Cc1cc(/N=N/c2c(CC... |
138,563,630 | CC(CN(C)Cc1ccc(C(=O)O)cc1)[C@@H](O)[C@H](O)[C@H](O)CO |
153,897,371 | CCC1=NN(Nc2ccccc2)NC(c2ccc(C=Cc3ccc(C4=C(N)C(CC)=NN(Nc5ccccc5)N4)c(N)c3S(=O)(=O)O)c(S(=O)(=O)O)c2)=C1N |
130,293,217 | CN(CC/C=C1/c2ccccc2COc2ccc(CC(O)O)cc21)C(C)(C)C |
1,282,401 | O=C(NCCc1ccccc1)C1CCN(C(=O)c2ccc(F)cc2)CC1 |
72,908,239 | O=C(c1cn[nH]c1-c1ccccc1)N1C[C@H]2CC=CC[C@H]2C1 |
156,928,534 | CCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCC)COP(=O)(O)OC[C@@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCC |
145,212,182 | c1ccc2c(c1)ccc1ccc(-c3ccc(Nc4ccc(-c5ccc(-n6c7ccccc7c7ccccc76)cc5)cc4)cc3)cc12.c1ccccc1 |
170,225,912 | CNC(=O)c1ccc(N2CCN(Cc3cnc4c(c3F)NC(=O)[C@@H](C3CC3)O4)CC2)c(F)n1 |
90,365,355 | COc1ccc2c(c1)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCCCNC(=O)OC(C)(C)C)c1nnc(C)n1-2 |
70,801,684 | COc1cc2c(Nc3ccc(Cl)c(Cl)c3Cl)ncnc2cc1O[C@@H]1COC2CCOC21 |
144,230,670 | Cc1ccc2c(N3CCN(CCCN4CCN(c5ccnc6cc(Cl)ccc56)CC4)CC3)ccnc2c1 |
121,483,245 | Cc1cc(-c2ccc(N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3C)nc2C(=O)O)nn1CC1(C)CCCCC1 |
145,437,109 | C=Nc1c(OCC2CCCCC2)cc(-c2ccc3c(c2)C2(c4ccccc4-c4ccccc42)c2ccccc2-3)cc1-c1ccc(-c2cccc3ccccc23)cc1 |
40,154,944 | Cc1nc(-c2ccncc2C(=O)Nc2ccc3c(c2)OC(F)(F)O3)no1 |
166,135,311 | CN1CCN(c2ccc(Nc3cc(N4Oc5ccccc5C4c4ccccc4)ncn3)cc2)CC1 |
156,679,564 | CCCCCC(O)/C=C/[C@@H](O)[C@H](O)CCCCCCCC(=O)O |
139,515,043 | N/C(Cl)=C\Nc1ccc(Cl)cc1-c1cc(=O)n(C(Cc2ccccc2)C(=O)Nc2ccc3c(c2)C(=O)NC3)cn1 |
160,188,553 | C=C(C)C(=O)OC1(C)C2CC3CC(C2)CC1C3.C=C(C)C(=O)OC1(C)CCCC1.C=C(C)C(=O)OC1(CC)CCCCC1.C=C(C)C(=O)OC1CC2CC1C1CCCC21.C=C(C)C(=O)OCC(F)(F)F |
67,721,927 | OCC(O)COC1CCCc2ccccc21 |
144,625,336 | CC.CCc1cc(C)c(F)cn1 |
5,945,812 | COCCCN1C(=O)/C(=C/c2c(C)[nH]n(-c3ccccc3)c2=O)SC1=S |
138,644,442 | C1CCCC2CCC(CCC1)SC1CCCCCCC(CC1)N2 |
57,984,036 | CCC(OC(=O)CC(C(=O)OCC(C)O)C(CC(=O)OC)C(=O)OCC(C)O)c1ccccc1 |
69,808,642 | CC1CCC(OC(=O)CC(CC(=O)OC2CCC(C)CC2)=C(CC(=O)O)C(=O)O)CC1 |
95,782,328 | CCOC(=O)[C@@H](NC(=O)Cc1ccc(N2CCCC2=O)cc1)[C@H](C)CC |
20,948,429 | COc1cccc(CNC(=O)CCCn2nc(-n3cccc3)c3c(C)cc(C)nc32)c1OC |
163,361,082 | CC1NN=C([C@@H]2O[C@H](CO)[C@H](O)[C@H](n3cc(-c4nccs4)nn3)[C@H]2O)N1c1cc(Cl)ccc1Br |
158,933,500 | c1ccc(-c2c3ccccc3c(-c3ccccc3)c3cc(-c4cccc(-c5cccc6c5sc5ccccc56)c4)ccc23)cc1.c1ccc(-c2cc(-c3ccccc3)c3oc4c(-c5ccccc5)cc(-c5cccc(-c6ccc7c(-c8ccccc8)c8ccccc8c(-c8ccccc8)c7c6)c5)cc4c3c2)cc1.c1ccc(-c2ccc3oc4c(-c5ccccc5)cc(-c5cccc(-c6ccc7c(-c8ccccc8)c8ccccc8c(-c8ccccc8)c7c6)c5)cc4c3c2)cc1.c1ccc(-c2cccc(-c3cc(-c4ccccc4)c4oc5c(... |
59,161,981 | CC(C)(C)Cc1cnc(CC(C)(O)c2ccc(-n3cccn3)cc2Cl)[nH]1 |
70,073,265 | CC(CC(N)=O)CC(=O)NCC(c1ccccc1)c1ccccc1 |
98,051,670 | C=C1[C@@]2(C)C[C@@H]3[C@](C)([C@H]4O[C@@]3(C)C3=CC(=O)OC(C)(C)[C@]35O[C@H]45)[C@]13C(=O)O[C@@H](C)[C@]3(O)C2=O |
70,715,061 | CNc1cc(C(=O)N2CC[C@@](O)(C3CCC3)[C@H](C)C2)ccn1 |
134,368,611 | CCCSc1nc2c(N)ccnc2n1C1OC(COP(=O)(O)OP(=O)(O)OCC2OC([n+]3cccc(C(N)=O)c3)C(O)C2O)[C@H](O)C1O |
90,414,318 | O=C(O)C1CCCCC1c1nc2cc(OCc3ccc4ccccc4n3)ccc2n1Cc1ccccc1Br |
170,281,046 | CC1(C)c2ccccc2-c2ccc(N(c3ccc(-c4ccc5c(c4)oc4ccccc45)cc3)c3ccc4c(c3)n3c5ccccc5c5ccc6c7ccccc7n4c6c53)cc21 |
92,735,117 | COc1ccccc1CCN1C(=O)CC[C@@]1(C)C(=O)NC1CCCC1 |
44,314,548 | CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(CCN1CCN(c2ncccn2)CC1)c1ccc(Cl)c(Cl)c1 |
70,661,743 | C/C(C#N)=C\C1C(C(=O)OCc2ccc([N+](=O)[O-])cc2)C1(C)C |
153,633,643 | N#Cc1ccc(CNc2ncc(-c3ccc4[nH]c(=O)[nH]c4c3)cn2)cc1 |
88,678,254 | CCCCC/C(=N\CCOCC)NCCOCC |
69,064,516 | COc1cc(OCC(=O)N2CCOCC2)ccc1Oc1nc(Nc2cccc(OCCCN3CCCCC3)c2)ncc1C(=O)Nc1c(C)cccc1C |
91,149,388 | O=C(Nc1coc2cnc(C(=O)N[C@@H]3C[C@H]4CC[C@@H]3N4)cc12)c1ccccc1 |
135,167,723 | CCN(c1cc(-c2ccc(OCCCN3CCNCC3)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1 |
4,042,350 | O=C(NCCO)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F |
169,763,521 | O=CN(c1ccc(F)c(F)c1)n1cc(Sc2ccc(-c3ccccc3)cc2)c2ccccc21 |
88,309,298 | CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=NO)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C |
122,645,428 | COC(=O)Oc1cccc(Cl)c1COc1ccc(C)cc1C1CC1 |
129,104,074 | O=C(Nc1ccccc1)C(F)(F)c1ccc(-c2noc(C(F)(F)F)n2)cc1 |
7,157,614 | CCN(CC)C[C@@H](O)COc1ccc(OCc2ccccc2)cc1 |
164,025,761 | CC(=O)NCCNC1C=C(C)NC(NC(=O)Nc2ccc(OC(F)(F)F)cc2)N1 |
170,334,559 | COc1cc2c(cc1Cl)OCC1CCC(C=O)N21 |
131,622,386 | NC(=O)c1cc(Br)cc(F)c1Cl |
156,133,686 | Cc1cc(F)c(C(=O)Nc2cccc(C(=O)NN)c2)cc1NC(=O)C1CC1 |
89,476,566 | O=C1C[C@@H](C(=O)Nc2cc(-c3cccc(C(F)(F)F)c3)n(-c3ccccc3Cl)n2)CN1 |
71,840,129 | CCc1nc2c(=O)n(CC(=O)NCc3ccco3)nc(C)c2s1 |
12,044,728 | Ic1ccc2nc(N3CCNCC3)ccc2c1 |
44,545,836 | O=C(O)[C@H](CCS)Nc1nc(-c2ccccc2)cs1 |
125,444,880 | CC(C)n1cnnc1[C@@H](C)NC(=O)N(Cc1cccnc1)Cc1ccsc1 |
142,401,142 | CC1C=Cc2nn(S)cc2C=N1 |
125,424,813 | [H]N=[S@](=O)(CC)c1nccc(=O)[nH]1 |
135,877,274 | COc1ccc(-c2nc(SCCCOc3ccc(C)c(C)c3)[nH]c(=O)c2C#N)cc1 |
69,935,494 | CC(C)(C)OC(=O)N1CCN(Cc2coc(-c3ccc(F)cc3)n2)CC1 |
156,831,129 | CCSC(=O)C1=CCN(Sc2ccccc2)C1.c1ccccc1 |
117,598,688 | COc1c(C(=O)NC2COC2)cc(C(C)(C)C)cc1N(C(N)=O)c1ccc(Oc2ccnc(NCc3ccccn3)c2)c2ccccc12 |
69,190,853 | COCCCC[C@H](c1cccc(Cl)c1F)[C@@H]1CNCCO1 |
142,041,371 | CCNC1CC2=C(CC(C)CC2)C1 |
124,792,756 | COC(=O)[C@@H]1C[C@@H]2CCCC[C@H]2N1C(=O)[C@@H]1CC(=O)N(Cc2ccccc2)C1 |
11,149,373 | CC1=C(c2ccccc2)[C@H](c2ccccc2)OC1=O |
23,111,311 | C/C=C/C(=O)Nc1c(C(=O)c2ccc(Cl)cc2)oc2ccc(Br)cc12 |
71,667,951 | OC(Cn1cnnn1)(c1ccc(F)cc1F)C(F)(F)c1ccc(-c2ccc(Cl)c(F)c2)cn1 |
125,675,961 | CCOC(=O)c1ccc(NC(=O)CCCC(=O)OCC(=O)Nc2cc(C)c(Br)c(C)c2)cc1 |
88,924,592 | Cc1cc(N=O)n(C)n1 |
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