smiles stringlengths 13 37 | canonsmiles stringlengths 12 39 | isSmilesEqual bool 2 classes | generic_scaffold stringlengths 12 31 | scaffold stringlengths 0 37 | rdkit_WT float64 146 259 | rdkit_MR float64 29.7 65.2 | rdkit_LogP float64 -3.99 5.42 | rdkit_HA float64 0 7 | rdkit_HD float64 0 5 | rdkit_NumAtoms float64 10 35 | rdkit_TPSA float64 0 158 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CCNC1C2CNN(C12)C(=S)NO | CCNC1C2CNN(C(=S)NO)C21 | false | CCCC1C2CCC(C(C)CC)C12 | C1NNC2CC12 | 202.283 | 52.1046 | -0.9532 | 4 | 4 | 27 | 59.56 |
CC=NNC1C=CC(C)CS1(=O)=O | CC=NNC1C=CC(C)CS1(=O)=O | true | CCCCC1CCC(C)CC1(C)C | O=S1(=O)CC=CCC1 | 202.279 | 53.1805 | 0.5285 | 4 | 1 | 27 | 58.53 |
CCC1=CC(OC(=O)C=C)=C(C)S1 | C=CC(=O)Oc1cc(CC)sc1C | false | CCC(C)CC1CC(CC)CC1C | c1ccsc1 | 196.271 | 54.266 | 2.71032 | 3 | 0 | 25 | 26.3 |
NC1=C(OCC(=C)OC=O)SC=N1 | C=C(COc1scnc1N)OC=O | false | CCCC(C)CCC1CCCC1C | c1cscn1 | 200.219 | 48.3104 | 0.7908 | 6 | 1 | 21 | 74.44 |
CC12CC(N1)(C#C)C1=C(O)SN=C21 | C#CC12CC(C)(N1)c1nsc(O)c12 | false | CCC12CC(C)(C1)C1CCC(C)C12 | c1snc2c1C1CC2N1 | 192.243 | 49.3945 | 0.8993 | 4 | 2 | 21 | 45.15 |
CC(O)C=C1C=C(OS1(=O)=O)C=O | CC(O)C=C1C=C(C=O)OS1(=O)=O | false | CCC1CC(CC(C)C)C(C)(C)C1 | C=C1C=COS1(=O)=O | 204.203 | 43.9156 | -0.3061 | 5 | 1 | 21 | 80.67 |
NC(C#CC=C)C1=C(N)SC(O)=C1 | C=CC#CC(N)c1cc(O)sc1N | false | CCCCC(C)C1CC(C)CC1C | c1ccsc1 | 194.259 | 55.2976 | 1.2251 | 4 | 3 | 23 | 72.27 |
CC1=C(O)C(C)=C(O1)S(=O)(=O)CO | Cc1oc(S(=O)(=O)CO)c(C)c1O | false | CCC(C)(C)C1CC(C)C(C)C1C | c1ccoc1 | 206.219 | 44.1184 | 0.32554 | 5 | 2 | 23 | 87.74 |
CNC(CC=C)S(=O)(=O)C(C)=CC | C=CCC(NC)S(=O)(=O)C(C)=CC | false | CCCC(CC)C(C)(C)C(C)CC | 203.307 | 56.0125 | 1.4465 | 3 | 1 | 30 | 46.17 | |
CCN(N=C)C(=S)NC=CC(O)=O | C=NN(CC)C(=S)NC=CC(=O)O | false | CCC(CC)C(C)CCCC(C)C | 201.251 | 54.4385 | 0.3967 | 3 | 2 | 24 | 64.93 | |
CC12CS(=O)(=O)C(C(O)C=O)C1N2 | CC12CS(=O)(=O)C(C(O)C=O)C1N2 | true | CCC(C)C1C2CC2(C)CC1(C)C | O=S1(=O)CC2NC2C1 | 205.235 | 44.9743 | -1.9263 | 5 | 2 | 24 | 93.38 |
CCC(=CC1=CC(=O)SN1)C1CO1 | CCC(=Cc1cc(=O)s[nH]1)C1CO1 | false | CCC(CC1CCC(C)C1)C1CC1 | O=c1cc(C=CC2CO2)[nH]s1 | 197.259 | 52.9477 | 1.6286 | 3 | 1 | 24 | 45.39 |
CNC(CC=CC=O)C1=NC=NS1 | CNC(CC=CC=O)c1ncns1 | false | CCCCCC(CC)C1CCCC1 | c1ncsn1 | 197.263 | 51.5307 | 0.9438 | 5 | 1 | 24 | 54.88 |
ClC1=CSC(C#C)=C1NCCC=C | C#Cc1scc(Cl)c1NCCC=C | false | CCCCCC1C(C)CCC1CC | c1ccsc1 | 211.717 | 60.5677 | 3.3708 | 2 | 1 | 23 | 12.03 |
CNCC#CC1=C(NC(=O)S1)C=O | CNCC#Cc1sc(=O)[nH]c1C=O | false | CCCCCC1CC(C)CC1CC | O=c1[nH]ccs1 | 196.231 | 51.1319 | -0.1802 | 4 | 2 | 21 | 61.96 |
CCC1=NC=CN1CC1=CC=CS1 | CCc1nccn1Cc1cccs1 | false | CCC1CCCC1CC1CCCC1 | c1csc(Cn2ccnc2)c1 | 192.287 | 55.026 | 2.5553 | 3 | 0 | 25 | 17.82 |
CC1CC(C)N(C)S(=O)(=O)CCN1 | CC1CC(C)N(C)S(=O)(=O)CCN1 | true | CC1CCCC(C)(C)C(C)C(C)C1 | O=S1(=O)CCNCCCN1 | 206.311 | 53.0935 | 0.0183 | 3 | 1 | 31 | 49.41 |
CC1CNS(=O)(=O)OC2CC1(C)C2 | CC1CNS(=O)(=O)OC2CC1(C)C2 | true | CC1CCC(C)(C)CC2CC1(C)C2 | O=S1(=O)NCCC2CC(C2)O1 | 205.279 | 48.3005 | 0.6558 | 3 | 1 | 28 | 55.4 |
CCCCN(C)CC1=NSC=C1N | CCCCN(C)Cc1nscc1N | false | CCCCC(C)CC1CCCC1C | c1cnsc1 | 199.323 | 57.7684 | 1.9572 | 4 | 1 | 30 | 42.15 |
CCN(NS(=O)(=O)CCN)C(C)=N | CCN(NS(=O)(=O)CCN)C(C)=N | true | CCCC(C)(C)CC(CC)C(C)C | 208.287 | 51.7576 | -0.90143 | 4 | 3 | 29 | 99.28 | |
CCOC1=C(C)C(=O)N=CC(Cl)=C1 | CCOc1cc(Cl)cnc(=O)c1C | false | CCCC1CC(C)CCC(C)C1C | O=c1cccccn1 | 199.637 | 51.423 | 1.80232 | 3 | 0 | 23 | 39.19 |
CC1C(O)C1C1=C(C)OC(S1)=NO | Cc1oc(=NO)sc1C1C(C)C1O | false | CCC1CC(C)C(C2C(C)C2C)C1 | N=c1occ(C2CC2)s1 | 201.247 | 46.5833 | 1.03362 | 5 | 2 | 24 | 65.96 |
CN(C(C)=O)S(=O)(=O)ON=C(C)N | CC(=O)N(C)S(=O)(=O)ON=C(C)N | false | CC(C)CCC(C)(C)C(C)C(C)C | 209.227 | 45.7452 | -0.9818 | 5 | 1 | 24 | 102.06 | |
CC1(CS(=O)(=O)C#C)COCCN1 | C#CS(=O)(=O)CC1(C)COCCN1 | false | CCC(C)(C)CC1(C)CCCCC1 | C1COCCN1 | 203.263 | 49.8465 | -0.6296 | 4 | 1 | 26 | 55.4 |
CC1CC2=NSC(CN)=C2C=C1C | CC1=Cc2c(nsc2CN)CC1C | false | CCC1CCC2CC(C)C(C)CC12 | C1=Cc2csnc2CC1 | 194.303 | 56.5244 | 2.1973 | 3 | 1 | 27 | 38.91 |
CC(CO)S(=O)(=O)C1C(C)CC1O | CC1CC(O)C1S(=O)(=O)C(C)CO | false | CCC(C)C(C)(C)C1C(C)CC1C | C1CCC1 | 208.279 | 49.0434 | -0.4487 | 4 | 2 | 29 | 74.6 |
CNN(CC1NC1(C)C)S(N)(=O)=O | CNN(CC1NC1(C)C)S(N)(=O)=O | true | CCC(CC1CC1(C)C)C(C)(C)C | C1CN1 | 208.287 | 49.8756 | -1.6233 | 4 | 3 | 29 | 97.37 |
CCS(=O)(=O)C1(CO)C(C)NC1=O | CCS(=O)(=O)C1(CO)C(=O)NC1C | false | CCC(C)(C)C1(CC)C(C)CC1C | O=C1CCN1 | 207.251 | 46.8823 | -1.3295 | 4 | 2 | 26 | 83.47 |
ClC1=CNN=C1C1NC(=N)C2CC12 | N=C1NC(c2n[nH]cc2Cl)C2CC12 | false | CC1CCCC1C1CC(C)C2CC21 | N=C1NC(c2cc[nH]n2)C2CC12 | 196.641 | 48.7981 | 1.32077 | 2 | 3 | 22 | 64.56 |
CC(=N)NN=CC1=C(N)SC=C1O | CC(=N)NN=Cc1c(O)csc1N | false | CC(C)CCCC1C(C)CCC1C | c1ccsc1 | 198.251 | 54.5266 | 0.95657 | 5 | 4 | 23 | 94.49 |
CCC1CC(COC1C)S(N)(=O)=O | CCC1CC(S(N)(=O)=O)COC1C | false | CCC1CC(C(C)(C)C)CCC1C | C1CCOCC1 | 207.295 | 50.7072 | 0.4785 | 3 | 1 | 30 | 69.39 |
CCOC1=NOCC2=C1C(N)=CS2 | CCOC1=NOCc2scc(N)c21 | false | CCCC1CCCC2CCC(C)C12 | C1=NOCc2sccc21 | 198.247 | 51.6834 | 1.5586 | 5 | 1 | 23 | 56.84 |
CC1=CN2N=NC=C2C(=O)C(Cl)=C1 | Cc1cc(Cl)c(=O)c2cnnn2c1 | false | CC1CC(C)C(C)C2CCCC2C1 | O=c1ccccn2nncc12 | 195.609 | 49.004 | 1.05132 | 4 | 0 | 19 | 47.26 |
CCC1(OC1C#C)C(=C)S(N)(=O)=O | C#CC1OC1(CC)C(=C)S(N)(=O)=O | false | CCC1CC1(CC)C(C)C(C)(C)C | C1CO1 | 201.247 | 48.9752 | -0.0306 | 3 | 1 | 24 | 72.69 |
CC1(O)CCS(=O)(=O)NN2CCC12 | CC1(O)CCS(=O)(=O)NN2CCC21 | false | CC1(C)CCC(C)(C)C2CCC2C1 | O=S1(=O)CCCC2CCN2N1 | 206.267 | 47.2743 | -0.9502 | 4 | 2 | 27 | 69.64 |
O=C1C=CNCC11CCOS1(=O)=O | O=C1C=CNCC12CCOS2(=O)=O | false | CC1CCCCC12CCCC2(C)C | O=C1C=CNCC12CCOS2(=O)=O | 203.219 | 44.3695 | -0.8387 | 5 | 1 | 22 | 72.47 |
CC1C=C2C=COC2(C#C)S1(=O)=O | C#CC12OC=CC1=CC(C)S2(=O)=O | false | CCC12CCCC1CC(C)C2(C)C | O=S1(=O)CC=C2C=COC21 | 196.227 | 48.2538 | 0.6031 | 3 | 0 | 21 | 43.37 |
NS(=O)(=O)C12CC1(OCCN2)C=O | NS(=O)(=O)C12CC1(C=O)OCCN2 | false | CCC12CCCCC1(C(C)(C)C)C2 | C1COC2CC2N1 | 206.223 | 43.2049 | -2.0676 | 5 | 2 | 23 | 98.49 |
CNC(=S)N1NC2C3CN3CC2=C1 | CNC(=S)N1C=C2CN3CC3C2N1 | false | CCC(C)C1CC2CC3CC3C2C1 | C1=C2CN3CC3C2NN1 | 196.279 | 53.8644 | -0.7388 | 3 | 2 | 25 | 30.31 |
CC1CN=CNCC2=C1OC=C2Cl | CC1CN=CNCc2c(Cl)coc21 | false | CC1CCC2C(C)CCCCCC12 | C1=NCCc2occc2CN1 | 198.653 | 52.3317 | 2.168 | 3 | 1 | 24 | 37.53 |
C=COC1=C2C=CSN2C(=N1)C#N | C=COc1nc(C#N)n2sccc12 | false | CCCC1CC(CC)C2CCCC12 | c1cc2cncn2s1 | 191.215 | 48.609 | 1.78978 | 5 | 0 | 18 | 50.32 |
CC1=NOCCN2N=C(C1)SC2=N | CC1=NOCCn2nc(sc2=N)C1 | false | CC1CCCCC2CC(C1)CC2C | N=c1sc2nn1CCON=CC2 | 198.251 | 48.7237 | 0.37267 | 6 | 1 | 23 | 63.26 |
CC1(CC(=O)N1O)C1=CSC(O)=C1 | CC1(c2csc(O)c2)CC(=O)N1O | false | CC1CCC(C2(C)CC(C)C2C)C1 | O=C1CC(c2ccsc2)N1 | 199.231 | 46.5853 | 1.2904 | 4 | 2 | 22 | 60.77 |
CC1=CCC2=C(C1)N(C=C2)C(N)=S | CC1=CCc2ccn(C(N)=S)c2C1 | false | CC1CCC2CCC(C(C)C)C2C1 | C1=CCc2[nH]ccc2C1 | 192.287 | 57.7804 | 1.6247 | 2 | 1 | 25 | 30.95 |
OS(=O)(=O)C1CCC2NC(C1)C=C2 | O=S(=O)(O)C1CCC2C=CC(C1)N2 | false | CC(C)(C)C1CCC2CCC(C2)C1 | C1=CC2CCCCC1N2 | 203.263 | 49.0393 | 0.3233 | 3 | 2 | 26 | 66.4 |
CC1COCC=C(C(C)=C)S1(=O)=O | C=C(C)C1=CCOCC(C)S1(=O)=O | false | CC(C)C1CCCCC(C)C1(C)C | O=S1(=O)C=CCOCC1 | 202.275 | 52.0978 | 1.2799 | 3 | 0 | 27 | 43.37 |
COC(OCC=C)C1=C(N)C=CS1 | C=CCOC(OC)c1sccc1N | false | CCCCC(CC)C1CCCC1C | c1ccsc1 | 199.275 | 54.6304 | 2.1779 | 4 | 1 | 26 | 44.48 |
C=CC1=NN2C(S1)=NCC=C2C#C | C#CC1=CCN=C2SC(C=C)=NN12 | false | CCC1CC2CCCC(CC)C2C1 | C1=CN2N=CSC2=NC1 | 189.243 | 56.28 | 1.4214 | 4 | 0 | 20 | 27.96 |
CC(N)CC1(O)CNC2=C1N=CS2 | CC(N)CC1(O)CNc2scnc21 | false | CC(C)CC1(C)CCC2CCCC21 | c1nc2c(s1)NCC2 | 199.279 | 52.7669 | 0.4935 | 5 | 3 | 26 | 71.17 |
CC1NCC11NCCC2=C1SC=N2 | CC1NCC12NCCc1ncsc12 | false | CC1CCC12CCCC1CCCC12 | c1nc2c(s1)C1(CNC1)NCC2 | 195.291 | 52.9634 | 0.4758 | 4 | 2 | 26 | 36.95 |
CN(N)C(=S)NCC(O)CC(C)=C | C=C(C)CC(O)CNC(=S)N(C)N | false | CC(C)CC(C)CCC(C)C(C)C | 203.311 | 57.9889 | -0.0065 | 3 | 3 | 30 | 61.52 | |
CC1=C(NCC=O)SN2N=CN=C12 | Cc1c(NCC=O)sn2ncnc12 | false | CCCCC1CC2CCCC2C1C | c1nc2ccsn2n1 | 196.235 | 50.1547 | 0.71002 | 6 | 1 | 21 | 59.29 |
NCC(N)(CC1=NC=CS1)C1CO1 | NCC(N)(Cc1nccs1)C1CO1 | false | CCC(C)(CC1CCCC1)C1CC1 | c1csc(CCC2CO2)n1 | 199.279 | 51.5308 | -0.2594 | 5 | 2 | 26 | 77.46 |
CN1C=CN(C=O)C(=O)CNC1=S | CN1C=CN(C=O)C(=O)CNC1=S | true | CCC1CCC(C)C(C)CCC1C | O=C1CNC(=S)NC=CN1 | 199.235 | 50.4137 | -0.7375 | 3 | 1 | 22 | 52.65 |
CN1C(=S)NCCOC2CC2C1=C | C=C1C2CC2OCCNC(=S)N1C | false | CC1CCCCC2CC2C(C)C1C | C=C1NC(=S)NCCOC2CC12 | 198.291 | 55.3507 | 0.7251 | 2 | 1 | 27 | 24.5 |
CC1(C=C)C2COS(=O)(=O)N2C1=O | C=CC1(C)C(=O)N2C1COS2(=O)=O | false | CCC1(C)C(C)C2C1CCC2(C)C | O=C1CC2COS(=O)(=O)N12 | 203.219 | 43.8098 | -0.3355 | 4 | 0 | 22 | 63.68 |
C=C1C2CC(NC1S(=O)(=O)O2)C#C | C#CC1CC2OS(=O)(=O)C(N1)C2=C | false | CCC1CC2CC(C)(C)C(C1)C2C | C=C1C2CCNC1S(=O)(=O)O2 | 199.231 | 47.0945 | -0.4076 | 4 | 1 | 22 | 55.4 |
C=CC1C2CC3C(=C)C2C1S3(=O)=O | C=CC1C2CC3C(=C)C2C1S3(=O)=O | true | CCC1C2CC3C(C)C2C1C3(C)C | C=C1C2C3CC1S(=O)(=O)C2C3 | 196.271 | 50.9198 | 1.1601 | 2 | 0 | 25 | 34.14 |
CCCC12NN(CC1C2O)C(N)=S | CCCC12NN(C(N)=S)CC1C2O | false | CCCC12CC(C(C)C)CC1C2C | C1NNC2CC12 | 201.295 | 53.7629 | -0.4202 | 3 | 3 | 28 | 61.52 |
OCC1CC=CC(O)COS1(=O)=O | O=S1(=O)OCC(O)C=CCC1CO | false | CCC1CCCC(C)CCC1(C)C | O=S1(=O)CCC=CCCO1 | 208.235 | 45.5094 | -0.9855 | 5 | 2 | 25 | 83.83 |
NC(CC(N)C1=NNC(=O)S1)C=C | C=CC(N)CC(N)c1n[nH]c(=O)s1 | false | CCC(C)CC(C)C1CCC(C)C1 | O=c1[nH]ncs1 | 200.267 | 52.4525 | -0.2654 | 5 | 3 | 25 | 97.79 |
C=C1C2CS(=O)(=O)C1NNC(=O)O2 | C=C1C2CS(=O)(=O)C1NNC(=O)O2 | true | CC1CCC2C(C)C(C1)CC2(C)C | C=C1C2CS(=O)(=O)C1NNC(=O)O2 | 204.207 | 43.2552 | -1.0899 | 5 | 2 | 21 | 84.5 |
CC1=C(CN)OS(=O)(=O)CC(=N)N1 | CC1=C(CN)OS(=O)(=O)CC(=N)N1 | true | CCC1CC(C)(C)CC(C)CC1C | N=C1CS(=O)(=O)OC=CN1 | 205.239 | 47.4886 | -0.89653 | 5 | 3 | 24 | 105.27 |
N=C(CC1=CCCS1(=O)=O)N1CC1 | N=C(CC1=CCCS1(=O)=O)N1CC1 | true | CC(CC1CCCC1(C)C)C1CC1 | N=C(CC1=CCCS1(=O)=O)N1CC1 | 200.263 | 50.4035 | 0.37177 | 3 | 1 | 25 | 61 |
O=C1SNC2=C1NN=C2OC1CC1 | O=c1s[nH]c2c(OC3CC3)n[nH]c12 | false | CC1CCC2C(CC3CC3)CCC12 | O=c1s[nH]c2c(OC3CC3)n[nH]c12 | 197.219 | 48.2414 | 0.8539 | 4 | 2 | 20 | 70.77 |
OCC#CC1=NSC(=N1)C(=O)CO | O=C(CO)c1nc(C#CCO)ns1 | false | CCCCC1CCC(C(C)CC)C1 | c1ncsn1 | 198.203 | 45.2891 | -0.9431 | 6 | 2 | 19 | 83.31 |
CC1C2C3CC(=O)C1S(=O)(=O)CN23 | CC1C2C3CC(=O)C1S(=O)(=O)CN32 | false | CC1CC2C3CC(C)(C)C1C(C)C23 | O=C1CC2C3CC1S(=O)(=O)CN23 | 201.247 | 45.7778 | -0.5974 | 4 | 0 | 24 | 54.22 |
O=CN1C2C1S(=O)(=O)NCCC2=O | O=CN1C2C(=O)CCNS(=O)(=O)C21 | false | CCC1C2C(C)CCCC(C)(C)C12 | O=C1CCNS(=O)(=O)C2NC12 | 204.207 | 42.0255 | -1.9547 | 4 | 1 | 21 | 83.32 |
CN1CC2(NCC3C1C23)S(N)(=O)=O | CN1CC2(S(N)(=O)=O)NCC3C1C32 | false | CC1CC2(C(C)(C)C)CCC3C1C32 | C1NC2C3CNC1C32 | 203.267 | 47.2389 | -1.8656 | 4 | 2 | 26 | 75.43 |
O=C(N1CC1CC#N)C1=CSC=N1 | N#CCC1CN1C(=O)c1cscn1 | false | CCCC1CC1C(C)C1CCCC1 | O=C(c1cscn1)N1CC1 | 193.231 | 47.1685 | 0.88118 | 4 | 0 | 20 | 56.76 |
COC1=C(C=NO)N=C(S1)C=CC | CC=Cc1nc(C=NO)c(OC)s1 | false | CCCC1CC(CC)C(CCC)C1 | c1cscn1 | 198.247 | 52.7545 | 1.9929 | 5 | 1 | 23 | 54.71 |
CC1ONC2=C(Cl)C=C(Cl)C(N)=C12 | CC1ONc2c(Cl)cc(Cl)c(N)c21 | false | CC1CC(C)C2CCC(C)C2C1C | c1ccc2c(c1)CON2 | 219.071 | 53.9971 | 2.9937 | 3 | 2 | 21 | 47.28 |
CC(C(O)C#N)C(C=C)S(N)(=O)=O | C=CC(C(C)C(O)C#N)S(N)(=O)=O | false | CCC(C)C(C)C(CC)C(C)(C)C | 204.251 | 47.876 | -0.64992 | 4 | 2 | 25 | 104.18 | |
CCC1OCC1(C(N)=N)S(C)(=O)=O | CCC1OCC1(C(=N)N)S(C)(=O)=O | false | CCC1CCC1(C(C)C)C(C)(C)C | C1COC1 | 206.267 | 49.5199 | -0.48543 | 4 | 2 | 27 | 93.24 |
O=S(=O)(C1C2CC1C1OC21)N1CC1 | O=S(=O)(C1C2CC1C1OC21)N1CC1 | true | CC(C)(C1CC1)C1C2CC1C1CC12 | O=S(=O)(C1C2CC1C1OC21)N1CC1 | 201.247 | 44.5388 | -0.5825 | 3 | 0 | 24 | 49.68 |
OS(=O)(=O)CNC(=O)CCN1CC1 | O=C(CCN1CC1)NCS(=O)(=O)O | false | CC(CCC1CC1)CCC(C)(C)C | C1CN1 | 208.239 | 45.6153 | -1.3464 | 4 | 2 | 25 | 86.48 |
COCC1=C2SC=C(C)C2=C(C)O1 | COCc1oc(C)c2c(C)csc12 | false | CCCC1CC(C)C2C(C)CCC12 | c1cc2cocc2s1 | 196.271 | 54.278 | 3.25754 | 3 | 0 | 25 | 22.37 |
CCC1=C(C=CNC(=S)N1)C1CN1 | CCC1=C(C2CN2)C=CNC(=S)N1 | false | CCC1CC(C)CCCC1C1CC1 | S=C1NC=CC(C2CN2)=CN1 | 195.291 | 57.1171 | 0.6137 | 2 | 3 | 26 | 46 |
CC1=CCS(=O)(=O)NC1C1(C)CN1 | CC1=CCS(=O)(=O)NC1C1(C)CN1 | true | CC1CCC(C)(C)CC1C1(C)CC1 | O=S1(=O)CC=CC(C2CN2)N1 | 202.279 | 50.8752 | -0.4038 | 3 | 2 | 27 | 68.11 |
NC1=C2OC=CC(OC2=NS1)C=C | C=CC1C=COc2c(nsc2N)O1 | false | CCC1CCCC2C(C)CCC2C1 | C1=COc2csnc2OC1 | 196.231 | 50.9074 | 1.5648 | 5 | 1 | 21 | 57.37 |
CC(=C)N(C(N)=S)C(=C)NC(N)=S | C=C(C)N(C(=C)NC(N)=S)C(N)=S | false | CC(C)CC(C)C(C(C)C)C(C)C | 216.335 | 62.4995 | 0.37 | 2 | 3 | 25 | 67.31 | |
OCC1CC2=C(OCC=C1)N=NS2 | OCC1C=CCOc2nnsc2C1 | false | CCC1CCCCC2CCCC2C1 | C1=CCOc2nnsc2CC1 | 198.247 | 48.8238 | 0.6377 | 5 | 1 | 23 | 55.24 |
CC1CC=CC(C)C2=CSC=C2N1 | CC1CC=CC(C)c2cscc2N1 | false | CC1CCCC(C)C2CCCC2C1 | C1=CCc2cscc2NCC1 | 193.315 | 59.5757 | 3.6119 | 2 | 1 | 28 | 12.03 |
ONC(=S)N1NC2CC2C=CC1=N | N=C1C=CC2CC2NN1C(=S)NO | false | CCC(C)C1CC2CC2CCC1C | N=C1C=CC2CC2NN1 | 198.251 | 51.2566 | -0.00773 | 4 | 4 | 23 | 71.38 |
CCC(COC)N(C)C(=S)N1CC1 | CCC(COC)N(C)C(=S)N1CC1 | true | CCCC(CC)C(C)C(C)C1CC1 | C1CN1 | 202.323 | 57.889 | 0.9437 | 2 | 0 | 31 | 15.48 |
NCCC(N)(C=C)C1=NSC(=O)N1 | C=CC(N)(CCN)c1nsc(=O)[nH]1 | false | CCCC(C)(CC)C1CCC(C)C1 | O=c1[nH]cns1 | 200.267 | 52.4685 | -0.4798 | 5 | 3 | 25 | 97.79 |
CC1(C)CCC2NS(=O)(=O)OC2C1 | CC1(C)CCC2NS(=O)(=O)OC2C1 | true | CC1(C)CCC2CC(C)(C)CC2C1 | O=S1(=O)NC2CCCCC2O1 | 205.279 | 48.3485 | 0.7983 | 3 | 1 | 28 | 55.4 |
CONC(=S)N1CC2OCC2N=C1 | CONC(=S)N1C=NC2COC2C1 | false | CCCC(C)C1CCC2CCC2C1 | C1=NC2COC2CN1 | 201.251 | 51.4687 | -0.4664 | 4 | 1 | 24 | 46.09 |
C=C(CC=CC#N)OC1=CSN=N1 | C=C(CC=CC#N)Oc1csnn1 | false | CCCCCC(C)CC1CCCC1 | c1csnn1 | 193.231 | 49.047 | 1.90048 | 5 | 0 | 20 | 58.8 |
CCNCC(C)=CCC1=CC=CS1 | CCNCC(C)=CCc1cccs1 | false | CCCCC(C)CCC1CCCC1 | c1ccsc1 | 195.331 | 60.3237 | 2.8464 | 2 | 1 | 30 | 12.03 |
CCC1C=NOS(=O)(=O)N(C)C1=C | C=C1C(CC)C=NOS(=O)(=O)N1C | false | CCC1CCCC(C)(C)C(C)C1C | C=C1CC=NOS(=O)(=O)N1 | 204.251 | 49.1808 | 0.7189 | 4 | 0 | 25 | 58.97 |
CCC(O)C1=CC(=C)OS(=O)(=O)C1 | C=C1C=C(C(O)CC)CS(=O)(=O)O1 | false | CCC(C)C1CC(C)CC(C)(C)C1 | C=C1C=CCS(=O)(=O)O1 | 204.247 | 48.3926 | 0.5574 | 4 | 1 | 25 | 63.6 |
CN1C2C=NN=COC2CS1(=O)=O | CN1C2C=NN=COC2CS1(=O)=O | true | CC1C2CCCCCC2CC1(C)C | O=S1(=O)CC2OC=NN=CC2N1 | 203.223 | 47.1948 | -0.9569 | 5 | 0 | 22 | 71.33 |
S=C1NC(C2CN12)C1CON=CO1 | S=C1NC(C2CON=CO2)C2CN12 | false | CC1CC(C2CCCCC2)C2CC12 | S=C1NC(C2CON=CO2)C2CN12 | 199.235 | 49.3327 | -0.714 | 4 | 1 | 22 | 45.86 |
CC1=NOCC(NS(=O)(=O)C1)C#C | C#CC1CON=C(C)CS(=O)(=O)N1 | false | CCC1CCCC(C)CC(C)(C)C1 | O=S1(=O)CC=NOCCN1 | 202.235 | 48.6045 | -0.6863 | 4 | 1 | 23 | 67.76 |
CC1C(CC#C)N1C(=S)NC(C)=O | C#CCC1C(C)N1C(=S)NC(C)=O | false | CCCC1C(C)C1C(C)CC(C)C | C1CN1 | 196.275 | 54.9537 | 0.5034 | 2 | 1 | 25 | 32.11 |
CC1CC2N1S(=O)(=O)CC(=C)C2=C | C=C1CS(=O)(=O)N2C(C)CC2C1=C | false | CC1CC(C)(C)C2C(C)CC2C1C | C=C1CS(=O)(=O)N2CCC2C1=C | 199.275 | 51.7728 | 0.905 | 2 | 0 | 26 | 37.38 |
CC12C3CC(NS1(=O)=O)C3N=C2N | CC12C(N)=NC3C(CC31)NS2(=O)=O | false | CC1CC2C3CC2C1(C)C(C)(C)C3 | O=S1(=O)NC2CC3C2N=CC31 | 201.251 | 47.7659 | -1.194 | 4 | 2 | 24 | 84.55 |
CC1C=CC2=C(CN1C=O)SC=C2 | CC1C=Cc2ccsc2CN1C=O | false | CCC1CC2CCCC2CCC1C | C1=Cc2ccsc2CNC1 | 193.271 | 54.422 | 2.1218 | 2 | 0 | 24 | 20.31 |
OCCNCC1=NC=C(CC=O)S1 | O=CCc1cnc(CNCCO)s1 | false | CCCCCC1CCC(CCC)C1 | c1cscn1 | 200.263 | 50.6745 | -0.0336 | 5 | 2 | 25 | 62.22 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.