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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
OC1=C2C=CC3NCC3OC2=CS1 | Oc1scc2c1C=CC1NCC1O2 | false | CC1CCC2CC3CCC3CCC12 | C1=CC2NCC2Oc2cscc21 | 195.243 | 51.2245 | 1.1997 | 4 | 2 | 22 | 41.49 |
OC1C(=CC2=C1SN=C2)C(=C)C#N | C=C(C#N)C1=Cc2cnsc2C1O | false | CCC(C)C1CC2CCCC2C1C | C1=Cc2cnsc2C1 | 190.227 | 49.8038 | 1.65328 | 4 | 1 | 19 | 56.91 |
CNCC1C2N1S(=O)(=O)CC=C2C | CNCC1C2C(C)=CCS(=O)(=O)N12 | false | CCCC1C2C(C)CCC(C)(C)C12 | O=S1(=O)CC=CC2CN21 | 202.279 | 50.8855 | -0.4517 | 3 | 1 | 27 | 49.18 |
OS(=O)(=O)C1=CCCC2CNN=C12 | O=S(=O)(O)C1=CCCC2CNN=C12 | false | CC(C)(C)C1CCCC2CCCC21 | C1=CC2=NNCC2CC1 | 202.235 | 47.7933 | 0.1273 | 4 | 2 | 23 | 78.76 |
CNC(=S)N1OC(CCCN)C=C1 | CNC(=S)N1C=CC(CCCN)O1 | false | CCCCC1CCC(C(C)CC)C1 | C1=CNOC1 | 201.295 | 55.7981 | 0.3591 | 3 | 2 | 28 | 50.52 |
CC1(CN(CCO)C(=S)NN1)C=C | C=CC1(C)CN(CCO)C(=S)NN1 | false | CCCC1CC(C)(CC)CCC1C | S=C1NCCNN1 | 201.295 | 56.1302 | -0.3819 | 3 | 3 | 28 | 47.53 |
CC12CC1CCC(=C)OS(=O)(=O)O2 | C=C1CCC2CC2(C)OS(=O)(=O)O1 | false | CC1CCC2CC2(C)CC(C)(C)C1 | C=C1CCC2CC2OS(=O)(=O)O1 | 204.247 | 45.9758 | 1.3505 | 4 | 0 | 25 | 52.6 |
CNC(CNC1=CC=C(O)S1)C=C | C=CC(CNc1ccc(O)s1)NC | false | CCC(CC)CCC1CCC(C)C1 | c1ccsc1 | 198.291 | 57.5182 | 1.6396 | 4 | 3 | 27 | 44.29 |
C=C1CNN=CNCS(=O)(=O)C1=O | C=C1CNN=CNCS(=O)(=O)C1=O | true | CC1CCCCCCC(C)(C)C1C | C=C1CNN=CNCS(=O)(=O)C1=O | 203.223 | 47.5642 | -1.4224 | 6 | 2 | 22 | 87.63 |
CCC=C(CN=C(C)N)S(N)(=O)=O | CCC=C(CN=C(C)N)S(N)(=O)=O | true | CCCC(CCC(C)C)C(C)(C)C | 205.283 | 53.6446 | -0.0541 | 3 | 2 | 28 | 98.54 | |
CC(=C)C(C=C)C1=C(Cl)C(O)=CN1 | C=CC(C(=C)C)c1[nH]cc(O)c1Cl | false | CCC(C(C)C)C1CCC(C)C1C | c1cc[nH]c1 | 197.665 | 55.2195 | 3.2194 | 1 | 2 | 25 | 36.02 |
OCCN1C=C(Cl)C=C(C#N)C1=N | N#Cc1cc(Cl)cn(CCO)c1=N | false | CCCC1CC(C)CC(CC)C1C | N=c1cccc[nH]1 | 197.625 | 47.0975 | 0.48495 | 4 | 2 | 21 | 72.8 |
O=C1OCCC=C1OC1=CSN=N1 | O=C1OCCC=C1Oc1csnn1 | false | CC1CCCCC1CC1CCCC1 | O=C1OCCC=C1Oc1csnn1 | 198.203 | 44.196 | 0.7477 | 6 | 0 | 19 | 61.31 |
COCC(=N)N1N=CC(Cl)=C1CO | COCC(=N)n1ncc(Cl)c1CO | false | CCCC(C)C1CCC(C)C1CC | c1cn[nH]c1 | 203.629 | 48.1605 | 0.50057 | 5 | 2 | 23 | 71.13 |
CNC1=NSN=C1C(CC#N)C#C | C#CC(CC#N)c1nsnc1NC | false | CCCC(CC)C1CCCC1CC | c1cnsn1 | 192.247 | 51.2597 | 1.21028 | 5 | 1 | 21 | 61.6 |
COC1=C(CO)SC2=C1SN=C2C | COc1c(CO)sc2c(C)nsc12 | false | CCC1CC2C(C)CCC2C1CC | c1cc2sncc2s1 | 215.299 | 54.7088 | 2.16712 | 5 | 1 | 22 | 42.35 |
CC(C)N1C(=O)OC2=C1SC(O)=C2 | CC(C)n1c(=O)oc2cc(O)sc21 | false | CC1CC2CC(C)C(C(C)C)C2C1 | O=c1[nH]c2sccc2o1 | 199.231 | 50.4008 | 1.9425 | 5 | 1 | 22 | 55.37 |
CC1C(N)CC1S(=O)(=O)NN1CC1 | CC1C(N)CC1S(=O)(=O)NN1CC1 | true | CC1CC(C(C)(C)CC2CC2)C1C | O=S(=O)(NN1CC1)C1CCC1 | 205.283 | 49.1729 | -1.1279 | 4 | 2 | 28 | 75.2 |
O=CC1C2=C(C=CS2)C2=C1C=CC2 | O=CC1C2=C(CC=C2)c2ccsc21 | false | CCC1C2CCCC2C2CCCC12 | C1=CC2=C(C1)c1ccsc1C2 | 188.251 | 53.801 | 2.7577 | 2 | 0 | 21 | 17.07 |
CNCC(C)=C(COC)S(O)(=O)=O | CNCC(C)=C(COC)S(=O)(=O)O | false | CCCC(C)C(CCC)C(C)(C)C | 209.267 | 50.0513 | 0.014 | 4 | 2 | 28 | 75.63 | |
CC12CC(C1)NC(=N)C1=NSC=C21 | CC12CC(C1)NC(=N)c1nscc12 | false | CC1CC2CC(C)(C2)C2CCCC12 | N=C1NC2CC(C2)c2csnc21 | 193.275 | 52.4524 | 1.49177 | 3 | 2 | 24 | 48.77 |
CC=C1C(ONC(=S)N1C)C1CC1 | CC=C1C(C2CC2)ONC(=S)N1C | false | CCC1C(C)C(C)CCC1C1CC1 | C=C1NC(=S)NOC1C1CC1 | 198.291 | 54.8507 | 1.4203 | 2 | 1 | 27 | 24.5 |
C=C1C=CC2NC(=S)NOC1C2=O | C=C1C=CC2NC(=S)NOC1C2=O | true | CC1CCC2C(C)CCC(C1)C2C | C=C1C=CC2NC(=S)NOC1C2=O | 196.231 | 50.8174 | -0.172 | 3 | 2 | 21 | 50.36 |
CC(C)OS(=O)(=O)C1=CC=C(O)N1 | CC(C)OS(=O)(=O)c1ccc(O)[nH]1 | false | CC(C)CC(C)(C)C1CCC(C)C1 | c1cc[nH]c1 | 205.235 | 45.8643 | 0.834 | 4 | 2 | 24 | 79.39 |
CON1C(=N)SC(CC2CC2)=C1O | COn1c(O)c(CC2CC2)sc1=N | false | CCC1C(C)CC(CC2CC2)C1C | N=c1[nH]cc(CC2CC2)s1 | 200.263 | 48.7605 | 0.74557 | 5 | 2 | 25 | 58.24 |
CC1C(=C)C=NN=CC(=O)S1(=O)=O | C=C1C=NN=CC(=O)S(=O)(=O)C1C | false | CC1CCCCC(C)C(C)(C)C1C | C=C1C=NN=CC(=O)S(=O)(=O)C1 | 200.219 | 49.5128 | -0.0573 | 5 | 0 | 21 | 75.93 |
CC1C2C(C=C)C3=CSC(O)=C3N12 | C=CC1c2csc(O)c2N2C(C)C12 | false | CCC1C2CCC(C)C2C2C(C)C12 | c1scc2c1CC1CN21 | 193.271 | 54.6508 | 2.314 | 3 | 1 | 24 | 23.24 |
CC1CC2=C(O1)S(=O)(=O)ON=CN2 | CC1CC2=C(O1)S(=O)(=O)ON=CN2 | true | CC1CC2CCCCC(C)(C)C2C1 | O=S1(=O)ON=CNC2=C1OCC2 | 204.207 | 43.8225 | -0.1428 | 6 | 1 | 21 | 76.99 |
CC(N)C1=CS(=O)(=O)NC2CC12C | CC(N)C1=CS(=O)(=O)NC2CC12C | true | CC(C)C1CC(C)(C)CC2CC21C | O=S1(=O)C=CC2CC2N1 | 202.279 | 50.2999 | -0.0709 | 3 | 2 | 27 | 72.19 |
CC1NCC11N(C)N=C(C)S1(=O)=O | CC1=NN(C)C2(CNC2C)S1(=O)=O | false | CC1CC(C)C2(CCC2C)C1(C)C | O=S1(=O)C=NNC12CNC2 | 203.267 | 49.9875 | -0.632 | 5 | 1 | 26 | 61.77 |
NCC#CC1=CC=C(S1)C#CCO | NCC#Cc1ccc(C#CCO)s1 | false | CCCCC1CCC(CCCC)C1 | c1ccsc1 | 191.255 | 54.2152 | 0.4021 | 3 | 2 | 22 | 46.25 |
ON=CC#CC1ONC(=S)N2CC12 | ON=CC#CC1ONC(=S)N2CC12 | true | CCCCCC1CCC(C)C2CC12 | S=C1NOCC2CN12 | 197.219 | 49.1552 | -0.6777 | 4 | 2 | 20 | 56.86 |
NN1CC(O)(C#C)C(O)CS1(=O)=O | C#CC1(O)CN(N)S(=O)(=O)CC1O | false | CCC1(C)CC(C)C(C)(C)CC1C | O=S1(=O)CCCCN1 | 206.223 | 44.4698 | -2.7693 | 5 | 3 | 23 | 103.86 |
CNC(C)C1CC(O1)C1=CSN=N1 | CNC(C)C1CC(c2csnn2)O1 | false | CCC(C)C1CC(C2CCCC2)C1 | c1snnc1C1CCO1 | 199.279 | 50.6617 | 0.976 | 5 | 1 | 26 | 47.04 |
N=C1NC(C=NOC(=O)C#C)=CS1 | C#CC(=O)ON=Cc1csc(=N)[nH]1 | false | CCC(C)CCCC1CCC(C)C1 | N=c1[nH]ccs1 | 195.203 | 47.0434 | 0.06597 | 5 | 2 | 18 | 78.3 |
CC12NS(=O)(=O)C1(CC#N)CC=C2 | CC12C=CCC1(CC#N)S(=O)(=O)N2 | false | CCCC12CCCC1(C)CC2(C)C | O=S1(=O)NC2C=CCC21 | 198.247 | 47.1785 | 0.29048 | 3 | 1 | 23 | 69.96 |
O=CC1=CS(=O)(=O)C2=CC(=O)N=C12 | O=CC1=CS(=O)(=O)C2=CC(=O)N=C12 | true | CCC1CC(C)(C)C2CC(C)CC12 | O=C1C=C2C(=N1)C=CS2(=O)=O | 197.171 | 43.5918 | -0.6373 | 4 | 0 | 16 | 80.64 |
CCC1=C(Cl)C(NC)=CC(=N)N=N1 | CCc1nnc(=N)cc(NC)c1Cl | false | CCC1CCC(C)CC(CC)C1C | N=c1ccccnn1 | 198.657 | 51.8214 | 1.21357 | 4 | 2 | 24 | 61.66 |
CN=C1SC=NN1C1=NCCCO1 | CN=c1scnn1C1=NCCCO1 | false | CCC1CCCC1C1CCCCC1 | N=c1scnn1C1=NCCCO1 | 198.251 | 49.86 | 0.0995 | 6 | 0 | 23 | 51.77 |
CCC(N)C(CN)C1=C(C)SN=N1 | CCC(N)C(CN)c1nnsc1C | false | CCC(C)C(CC)C1CCCC1C | c1csnn1 | 200.311 | 54.7078 | 0.62612 | 5 | 2 | 29 | 77.82 |
CCC1C(C#C)C2=C(CC)SC=C12 | C#CC1c2c(csc2CC)C1CC | false | CCC1CCC2C(CC)C(CC)C12 | c1scc2c1CC2 | 190.311 | 58.303 | 3.5345 | 1 | 0 | 27 | 0 |
CC(CCC1COC1)NS(N)(=O)=O | CC(CCC1COC1)NS(N)(=O)=O | true | CC(CCC1CCC1)CC(C)(C)C | C1COC1 | 208.283 | 49.2479 | -0.4054 | 3 | 2 | 29 | 81.42 |
CC(C)(N)C=NOCC1=CSC=C1 | CC(C)(N)C=NOCc1ccsc1 | false | CC(C)(C)CCCCC1CCCC1 | c1ccsc1 | 198.291 | 55.8664 | 1.9878 | 4 | 1 | 27 | 47.61 |
CCC(C)=CC(N)(C=C)S(O)(=O)=O | C=CC(N)(C=C(C)CC)S(=O)(=O)O | false | CCC(C)CC(C)(CC)C(C)(C)C | 205.279 | 52.712 | 1.0715 | 3 | 2 | 28 | 80.39 | |
NS(=O)(=O)OC1C2CC1(O)CCN2 | NS(=O)(=O)OC1C2CC1(O)CCN2 | true | CC(C)(C)CC1C2CCCC1(C)C2 | C1CC2CC(C2)N1 | 208.239 | 43.9547 | -1.9282 | 5 | 3 | 25 | 101.65 |
CC(=C)C1CNC(=S)N2CC12CO | C=C(C)C1CNC(=S)N2CC12CO | false | CCC12CC1C(C)CCC2C(C)C | S=C1NCCC2CN12 | 198.291 | 55.4275 | 0.1135 | 2 | 2 | 27 | 35.27 |
CC1CC(OC=C1)C1=CC(N)=CS1 | CC1C=COC(c2cc(N)cs2)C1 | false | CC1CCCC(C2CCC(C)C2)C1 | C1=COC(c2cccs2)CC1 | 195.287 | 55.4784 | 2.9415 | 3 | 1 | 26 | 35.25 |
CC1CC2N1C(=O)N1C=C(Cl)C=C21 | CC1CC2c3cc(Cl)cn3C(=O)N12 | false | CC1CC2C(C)C3C(C)CC3C2C1 | O=C1N2CCC2c2cccn21 | 196.637 | 48.895 | 2.2585 | 2 | 0 | 22 | 25.24 |
CC1CCC2=C1C=C(C=O)S2(=O)=O | CC1CCC2=C1C=C(C=O)S2(=O)=O | true | CCC1CC2C(C)CCC2C1(C)C | O=S1(=O)C=CC2=C1CCC2 | 198.243 | 48.4908 | 1.1816 | 3 | 0 | 23 | 51.21 |
OCC1CCC(=NO1)C1=CC=CS1 | OCC1CCC(c2cccs2)=NO1 | false | CCC1CCC(C2CCCC2)CC1 | c1csc(C2=NOCCC2)c1 | 197.259 | 52.0488 | 1.6235 | 4 | 1 | 24 | 41.82 |
CC1(C)C(C2OCC2=O)N1C(N)=S | CC1(C)C(C2OCC2=O)N1C(N)=S | true | CC(C)C1C(C2CCC2C)C1(C)C | O=C1COC1C1CN1 | 200.263 | 51.2384 | -0.3393 | 3 | 1 | 25 | 55.33 |
CC1(CC=C)CC11CONC(=S)N1 | C=CCC1(C)CC12CONC(=S)N2 | false | CCCC1(C)CC12CCCC(C)C2 | S=C1NOCC2(CC2)N1 | 198.291 | 55.0904 | 1.1206 | 2 | 2 | 27 | 33.29 |
OC1C2CN2S(=O)(=O)C(=O)NC1=N | N=C1NC(=O)S(=O)(=O)N2CC2C1O | false | CC1CC(C)C(C)(C)C2CC2C1C | N=C1CC2CN2S(=O)(=O)C(=O)N1 | 205.195 | 41.679 | -1.93823 | 5 | 3 | 20 | 110.33 |
COS(=O)(=O)C1COCC=C1C#N | COS(=O)(=O)C1COCC=C1C#N | true | CCC1CCCCC1C(C)(C)CC | C1=CCOCC1 | 203.219 | 44.2318 | -0.18862 | 5 | 0 | 22 | 76.39 |
C=C1CC23CC1C(N2)S(=O)(=O)C3=C | C=C1CC23CC1C(N2)S(=O)(=O)C3=C | true | CC1CC23CC1C(C2)C(C)(C)C3C | C=C1CC23CC1C(N2)S(=O)(=O)C3=C | 197.259 | 49.5785 | 0.5628 | 3 | 1 | 24 | 46.17 |
CC1(C)OCCC2=NSN=C2C=C1 | CC1(C)C=Cc2nsnc2CCO1 | false | CC1(C)CCCC2CCCC2CC1 | C1=Cc2nsnc2CCOC1 | 196.275 | 52.678 | 1.9026 | 4 | 0 | 25 | 35.01 |
CN1C=NC2=C(SC=C2N)N=C1C | CC1=Nc2scc(N)c2N=CN1C | false | CC1CCC2C(C)CCC2CC1C | C1=Nc2ccsc2N=CN1 | 194.263 | 57.4154 | 1.9854 | 5 | 1 | 23 | 53.98 |
NC(=S)N(O)C(C#N)C(C=C)C#N | C=CC(C#N)C(C#N)N(O)C(N)=S | false | CCC(CC)C(CC)C(C)C(C)C | 196.235 | 49.1119 | 0.13916 | 4 | 2 | 21 | 97.07 | |
OC1CC2CC3C2C=CS(=O)(=O)C13 | O=S1(=O)C=CC2C3CC(O)C1C2C3 | false | CC1CC2CC3C2CCC(C)(C)C13 | O=S1(=O)C=CC2C3CCC1C2C3 | 200.259 | 47.5586 | 0.314 | 3 | 1 | 25 | 54.37 |
CC(C1C2CC2CN1C)S(O)(=O)=O | CC(C1C2CC2CN1C)S(=O)(=O)O | false | CC1CC2CC2C1C(C)C(C)(C)C | C1NCC2CC12 | 205.279 | 49.0256 | 0.2128 | 3 | 1 | 28 | 57.61 |
CCN1CCC(=O)N(OC=O)C1=S | CCN1CCC(=O)N(OC=O)C1=S | true | CCCC1C(C)CCC(CC)C1C | O=C1CCNC(=S)N1 | 202.235 | 48.457 | -0.0865 | 4 | 0 | 23 | 49.85 |
OC1CC(OC2=C(C1)N=NS2)C=C | C=CC1CC(O)Cc2nnsc2O1 | false | CCC1CC(C)CC2CCCC2C1 | C1CCc2nnsc2OC1 | 198.247 | 48.8498 | 0.7786 | 5 | 1 | 23 | 55.24 |
CCOC(COC)C1=C(O)N=NS1 | CCOC(COC)c1snnc1O | false | CCCC(CCC)C1CCCC1C | c1csnn1 | 204.251 | 47.8168 | 0.9677 | 6 | 1 | 25 | 64.47 |
CN=C1CCS(=O)(=O)C2=NC=NN12 | CN=C1CCS(=O)(=O)c2ncnn21 | false | CCC1CCC(C)(C)C2CCCC12 | N=C1CCS(=O)(=O)c2ncnn21 | 200.223 | 45.4488 | -0.6681 | 6 | 0 | 21 | 77.21 |
CCC#CC1=CN=C2N1NSC2=O | CCC#Cc1cnc2c(=O)s[nH]n12 | false | CCCCC1CCC2C(C)CCC12 | O=c1s[nH]n2ccnc12 | 193.231 | 50.8587 | 0.8456 | 4 | 1 | 20 | 50.16 |
C=CCC1CCC2C=CS(=O)(=O)N12 | C=CCC1CCC2C=CS(=O)(=O)N21 | false | CCCC1CCC2CCC(C)(C)C12 | O=S1(=O)C=CC2CCCN21 | 199.275 | 51.5228 | 1.2526 | 2 | 0 | 26 | 37.38 |
CNC1C(C)C(=NO)S(=O)(=O)C1=C | C=C1C(NC)C(C)C(=NO)S1(=O)=O | false | CCC1C(C)C(CC)C(C)(C)C1C | C=C1CCC(=N)S1(=O)=O | 204.251 | 49.293 | -0.0597 | 5 | 2 | 25 | 78.76 |
CC(C=C)N1CC2C=CCN2C1=S | C=CC(C)N1CC2C=CCN2C1=S | false | CCC(C)C1CC2CCCC2C1C | S=C1NCC2C=CCN12 | 194.303 | 58.597 | 1.4018 | 1 | 0 | 27 | 6.48 |
NCC1CCN(CC2=NSN=C2)C1 | NCC1CCN(Cc2cnsn2)C1 | false | CCC1CCC(CC2CCCC2)C1 | c1nsnc1CN1CCCC1 | 198.295 | 52.3474 | 0.3187 | 5 | 1 | 27 | 55.04 |
NNC(=O)C1CC2ONS(=O)(=O)C12 | NNC(=O)C1CC2ONS(=O)(=O)C21 | false | CCC(C)C1CC2CCC(C)(C)C21 | O=S1(=O)NOC2CCC21 | 207.211 | 41.1536 | -2.402 | 5 | 3 | 22 | 110.52 |
CC1C2NC1S(=O)(=O)N1C(C=C)C21 | C=CC1C2C3NC(C3C)S(=O)(=O)N12 | false | CCC1C2C3CC(C3C)C(C)(C)C12 | O=S1(=O)C2CC(N2)C2CN21 | 200.263 | 48.4075 | -0.4974 | 3 | 1 | 25 | 49.18 |
O=CCC1=CC(=CC1)C1=CSN=N1 | O=CCC1=CC(c2csnn2)=CC1 | false | CCCC1CCC(C2CCCC2)C1 | C1=CC(c2csnn2)=CC1 | 192.243 | 51.267 | 1.8406 | 4 | 0 | 21 | 42.85 |
NC1=CC(Cl)=C2C3OCC3CNN12 | Nc1cc(Cl)c2n1NCC1COC21 | false | CC1CC(C)C2C1CCC1CCC12 | c1cc2n(c1)NCC1COC21 | 199.641 | 50.2651 | 0.9683 | 4 | 2 | 23 | 52.21 |
COC(=C)C1=CC(=N)N(S1)N=CC | C=C(OC)c1cc(=N)n(N=CC)s1 | false | CCCC1CC(C(C)CC)CC1C | N=c1ccs[nH]1 | 197.263 | 53.7707 | 1.49997 | 5 | 1 | 24 | 50.37 |
CCC1NC2C3NC(C13O)S2(=O)=O | CCC1NC2C3NC(C13O)S2(=O)=O | true | CCC1CC2C3CC(C2(C)C)C13C | O=S1(=O)C2NC3C2CNC31 | 204.251 | 45.584 | -1.8483 | 5 | 3 | 25 | 78.43 |
COC=C(C)OCC1=C(C)N=NS1 | COC=C(C)OCc1snnc1C | false | CCCC(C)CCC1CCCC1C | c1csnn1 | 200.263 | 50.201 | 1.87082 | 5 | 0 | 25 | 44.24 |
CC1C2(CS1(=O)=O)COCCC2C | CC1CCOCC12CS(=O)(=O)C2C | false | CC1CCCCC12CC(C)(C)C2C | O=S1(=O)CC2(CCCOC2)C1 | 204.291 | 50.2818 | 0.8461 | 3 | 0 | 29 | 43.37 |
COC1CNN(C(=S)NO)C(C)=C1 | COC1C=C(C)N(C(=S)NO)NC1 | false | CCC1CCC(C(C)CC)C(C)C1 | C1=CNNCC1 | 203.267 | 51.9159 | -0.0109 | 4 | 3 | 26 | 56.76 |
CCC12COC1C(O)S(=O)(=O)C=C2 | CCC12C=CS(=O)(=O)C(O)C1OC2 | false | CCC12CCC1C(C)C(C)(C)CC2 | O=S1(=O)C=CC2COC2C1 | 204.247 | 46.5306 | 0.0421 | 4 | 1 | 25 | 63.6 |
CC(C)(O)C(O)CC(=N)NC(N)=S | CC(C)(O)C(O)CC(=N)NC(N)=S | true | CC(C)CC(C)CC(C)C(C)(C)C | 205.283 | 54.5694 | -0.68123 | 4 | 5 | 28 | 102.36 | |
NC1=CC2=C(N1)C(=O)C(O)S2(=O)=O | Nc1cc2c([nH]1)C(=O)C(O)S2(=O)=O | false | CC1CC2C(C)C(C)C(C)(C)C2C1 | O=C1CS(=O)(=O)c2cc[nH]c21 | 202.191 | 42.7282 | -1.1147 | 5 | 3 | 19 | 113.25 |
C=CC1=NC=NCC2=NC=C(N1)S2 | C=CC1=NC=NCc2ncc(s2)N1 | false | CCC1CCCCC2CCC(C1)C2 | C1=NC=NCc2ncc(s2)N1 | 192.247 | 55.5647 | 1.6814 | 5 | 1 | 21 | 49.64 |
ON=C(CC1=NC=C(S1)C=C)C=C | C=CC(Cc1ncc(C=C)s1)=NO | false | CCC(CC)CC1CCC(CC)C1 | c1cscn1 | 194.259 | 55.3275 | 2.3448 | 4 | 1 | 23 | 45.48 |
OC1C2CC2CS(=O)(=O)C1(O)C=C | C=CC1(O)C(O)C2CC2CS1(=O)=O | false | CCC1(C)C(C)C2CC2CC1(C)C | O=S1(=O)CCC2CC2C1 | 204.247 | 46.5374 | -0.7136 | 4 | 2 | 25 | 74.6 |
C1C2CC3OC3C3=CC(CN12)=NS3 | c1c2nsc1C1OC1CC1CN1C2 | false | C1CC2CC1CC1CC1CC1CC21 | c1c2nsc1C1OC1CC1CN1C2 | 194.259 | 48.543 | 1.1709 | 4 | 0 | 23 | 28.43 |
CC#CC1=CC(CO)=C(S1)C(N)=O | CC#Cc1cc(CO)c(C(N)=O)s1 | false | CCCC1CC(CC)C(C(C)C)C1 | c1ccsc1 | 195.243 | 51.3117 | 0.7107 | 3 | 2 | 22 | 63.32 |
NN1C(=S)NC2C=C(OC=O)C=C12 | NN1C(=S)NC2C=C(OC=O)C=C21 | false | CCCC1CC2CC(C)C(C)C2C1 | S=C1NC2=CC=CC2N1 | 197.219 | 48.8631 | -0.6268 | 4 | 2 | 20 | 67.59 |
N=CNOS(=O)(=O)C1=CC=CCC1 | N=CNOS(=O)(=O)C1=CC=CCC1 | true | CCCCC(C)(C)C1CCCCC1 | C1=CCCC=C1 | 202.235 | 48.3812 | 0.67837 | 4 | 2 | 23 | 79.25 |
CCC12CC3NS(=O)(=O)NC1C3N2 | CCC12CC3NS(=O)(=O)NC1C3N2 | true | CCC12CC3CC(C)(C)CC1C3C2 | O=S1(=O)NC2CC3NC2C3N1 | 203.267 | 47.3299 | -1.3145 | 3 | 3 | 26 | 70.23 |
C=NOC1CS(=O)(=O)C(=C)C(=C)O1 | C=NOC1CS(=O)(=O)C(=C)C(=C)O1 | true | CCCC1CC(C)C(C)C(C)(C)C1 | C=C1OCCS(=O)(=O)C1=C | 203.219 | 47.5738 | 0.4171 | 5 | 0 | 22 | 64.96 |
CC(CCN)COC1=NSC=C1C | Cc1csnc1OCC(C)CCN | false | CCCC(C)CCC1CCCC1C | c1cnsc1 | 200.307 | 55.1814 | 1.81522 | 4 | 1 | 29 | 48.14 |
OCC1=C2CC(NO)=NC2=C(O)S1 | OCc1sc(O)c2c1CC(NO)=N2 | false | CCC1CC2C(C)CC(CC)C2C1 | C1=Nc2cscc2C1 | 200.219 | 47.6278 | 0.5109 | 6 | 4 | 21 | 85.08 |
COC(=O)C1=CC2=C(SN=C2)N1O | COC(=O)c1cc2cnsc2n1O | false | CCC(C)C1CC2CCCC2C1C | c1cc2cnsc2[nH]1 | 198.203 | 46.134 | 1.1217 | 6 | 1 | 19 | 64.35 |
CC=CC1=CSC(OC=CC=C)=N1 | C=CC=COc1nc(C=CC)cs1 | false | CCCCCC1CCC(CCC)C1 | c1cscn1 | 193.271 | 56.787 | 3.2547 | 3 | 0 | 24 | 22.12 |
CC=CC(COC1CC1)S(O)(=O)=O | CC=CC(COC1CC1)S(=O)(=O)O | false | CCCC(CCC1CC1)C(C)(C)C | C1CC1 | 206.263 | 49.1246 | 0.9979 | 3 | 1 | 27 | 63.6 |
CCN(C1COC=C1)C1=NSC=C1 | CCN(c1ccsn1)C1C=COC1 | false | CCC(C1CCCC1)C1CCCC1 | C1=CC(Nc2ccsn2)CO1 | 196.275 | 54.014 | 1.8819 | 4 | 0 | 25 | 25.36 |
N=C1NNC=C2C1CC(=O)S2(=O)=O | N=C1NNC=C2C1CC(=O)S2(=O)=O | true | CC1CCCC2C1CC(C)C2(C)C | N=C1NNC=C2C1CC(=O)S2(=O)=O | 201.207 | 44.1149 | -1.12583 | 5 | 3 | 20 | 99.12 |
NCC=CCC1=C(CN)SN=C1N | NCC=CCc1c(N)nsc1CN | false | CCCCCC1C(C)CCC1CC | c1cnsc1 | 198.295 | 56.3162 | 0.2414 | 5 | 3 | 27 | 90.95 |
CNC1=C(N=CS1)C(C)(N)C#CC | CC#CC(C)(N)c1ncsc1NC | false | CCCC(C)(C)C1CCCC1CC | c1cscn1 | 195.291 | 56.6501 | 1.382 | 4 | 2 | 26 | 50.94 |
CN(CCN)C1=NS(=O)(=O)CC1O | CN(CCN)C1=NS(=O)(=O)CC1O | true | CCCC(C)C1CC(C)(C)CC1C | O=S1(=O)CCC=N1 | 207.255 | 48.913 | -2.0203 | 5 | 2 | 26 | 95.99 |
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