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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CC(CN)N=C1SC(N)=C(C)N1O | Cc1c(N)sc(=NC(C)CN)n1O | false | CCC(C)CC1CC(C)C(C)C1C | N=c1[nH]ccs1 | 202.283 | 52.7223 | -0.07458 | 6 | 3 | 27 | 89.56 |
CNS(=O)(=O)NC(C)=CCN(C)C | CNS(=O)(=O)NC(C)=CCN(C)C | true | CCC(C)(C)CC(C)CCC(C)C | 207.299 | 53.4262 | -0.4944 | 3 | 2 | 30 | 61.44 | |
CN1C2CCC3C1C1C2C1S3(=O)=O | CN1C2CCC3C1C1C2C1S3(=O)=O | true | CC1C2CCC3C1C1C2C1C3(C)C | O=S1(=O)C2CCC3NC2C2C3C21 | 199.275 | 48.0488 | -0.1256 | 3 | 0 | 26 | 37.38 |
NNS(=O)(=O)C#CCC1=CCNC1 | NNS(=O)(=O)C#CCC1=CCNC1 | true | CCC(C)(C)CCCC1CCCC1 | C1=CCNC1 | 201.251 | 49.5886 | -1.3399 | 4 | 3 | 24 | 84.22 |
O=CC12NCC1CS(=O)(=O)NC=C2 | O=CC12C=CNS(=O)(=O)CC1CN2 | false | CCC12CCCC(C)(C)CC1CC2 | O=S1(=O)CC2CNC2C=CN1 | 202.235 | 46.3502 | -1.4098 | 4 | 2 | 23 | 75.27 |
NC(=S)NOC1ON=CCC1C#C | C#CC1CC=NOC1ONC(N)=S | false | CCC1CCCCC1CCC(C)C | C1=NOCCC1 | 199.235 | 51.3111 | -0.2672 | 4 | 2 | 22 | 68.87 |
CC1CC1(NC1=NC=C(N)S1)C#N | CC1CC1(C#N)Nc1ncc(N)s1 | false | CCC1(CC2CCC(C)C2)CC1C | c1csc(NC2CC2)n1 | 194.263 | 52.2741 | 1.43938 | 5 | 2 | 23 | 74.73 |
NCC1=C(C=CC1=C)C1=CC=CS1 | C=C1C=CC(c2cccs2)=C1CN | false | CCC1C(C)CCC1C1CCCC1 | C=C1C=CC(c2cccs2)=C1 | 189.283 | 58.5734 | 2.5864 | 2 | 1 | 24 | 26.02 |
CC1CN2C(C3=CSN=C23)C(=N)N1 | CC1CN2c3nscc3C2C(=N)N1 | false | CC1CC(C)C2C3CCCC3C2C1 | N=C1NCCN2c3nscc3C12 | 194.263 | 52.5254 | 0.97317 | 4 | 2 | 23 | 52.01 |
C=NNC1=CC2=C(NCC1)C=CS2 | C=NNC1=Cc2sccc2NCC1 | false | CCCC1CCCC2CCCC2C1 | C1=Cc2sccc2NCC1 | 193.275 | 58.0874 | 2.1098 | 4 | 2 | 24 | 36.42 |
CNC(=S)N1OC2CC3CC(O2)C13 | CNC(=S)N1OC2CC3CC(O2)C31 | false | CCC(C)C1CC2CC3CC(C2)C31 | C1C2ONC3C1CC3O2 | 200.263 | 49.7547 | 0.2414 | 3 | 1 | 25 | 33.73 |
O=S1(=O)OCCNC2(CC#C)CC12 | C#CCC12CC1S(=O)(=O)OCCN2 | false | CCCC12CCCCC(C)(C)C1C2 | O=S1(=O)OCCNC2CC21 | 201.247 | 47.4605 | -0.5296 | 4 | 1 | 24 | 55.4 |
NCC1=CCN=C2SNC(CC1)=N2 | NCC1=CCN=C2N=C(CC1)NS2 | false | CCC1CCCC2CCC(CC1)C2 | C1=CCN=C2N=C(CC1)NS2 | 196.279 | 56.8351 | 0.6712 | 5 | 2 | 25 | 62.77 |
CC1C2C3CC1(COC23)S(C)(=O)=O | CC1C2C3CC1(S(C)(=O)=O)COC32 | false | CC1C2C3CCC1(C(C)(C)C)CC32 | C1OC2C3CC1CC32 | 202.275 | 48.0758 | 0.4544 | 3 | 0 | 27 | 43.37 |
O=CC=CCC(=O)CC1=NC=NS1 | O=CC=CCC(=O)Cc1ncns1 | false | CCCCCC(C)CC1CCCC1 | c1ncsn1 | 196.231 | 48.441 | 0.7949 | 5 | 0 | 21 | 59.92 |
CC1=C(CO)C2OC1C1=CSN=C21 | CC1=C(CO)C2OC1c1csnc12 | false | CCC1C(C)C2CC1C1CCCC21 | C1=CC2OC1c1csnc12 | 195.243 | 48.4668 | 1.5779 | 4 | 1 | 22 | 42.35 |
CN(NC1CCC2CC2C1)C(N)=S | CN(NC1CCC2CC2C1)C(N)=S | true | CC(C)C(C)CC1CCC2CC2C1 | C1CCC2CC2C1 | 199.323 | 56.9201 | 0.855 | 2 | 2 | 30 | 41.29 |
CC1C=CCN(C=NN)C(=S)N1C | CC1C=CCN(C=NN)C(=S)N1C | true | CCCC1CCCC(C)C(C)C1C | S=C1NCC=CCN1 | 198.295 | 58.3484 | 0.3654 | 3 | 1 | 27 | 44.86 |
CNC1=CC(C)=C(Cl)C(=NN)N1O | CNc1cc(C)c(Cl)c(=NN)n1O | false | CCC1CC(C)C(C)C(CC)C1C | N=c1cccc[nH]1 | 202.645 | 50.6606 | 0.50332 | 5 | 3 | 24 | 75.57 |
CC(C=C)C1NNS(=O)(=O)C2NC12 | C=CC(C)C1NNS(=O)(=O)C2NC12 | false | CCC(C)C1CCC(C)(C)C2CC12 | O=S1(=O)NNCC2NC21 | 203.267 | 49.0519 | -1.0874 | 4 | 3 | 26 | 80.14 |
CC#CC1=C(C=CS1)C1=NC=NS1 | CC#Cc1sccc1-c1ncns1 | false | CCCC1CCCC1C1CCCC1 | c1nsc(-c2ccsc2)n1 | 206.295 | 55.774 | 2.638 | 4 | 0 | 19 | 25.78 |
CNC12CNN=C1C1=C(C2)N=CS1 | CNC12CNN=C1c1scnc1C2 | false | CCC12CCCC1C1CCCC1C2 | c1nc2c(s1)C1=NNCC1C2 | 194.263 | 52.1484 | -0.0353 | 5 | 2 | 23 | 49.31 |
CCC12CNCC11NC1S(=O)(=O)N2 | CCC12CNCC13NC3S(=O)(=O)N2 | false | CCC12CCCC13CC3C(C)(C)C2 | O=S1(=O)NC2CNCC23NC31 | 203.267 | 47.6019 | -1.6605 | 4 | 3 | 26 | 80.14 |
CN=CN=C1N(C)SC(O)=C1C#N | CN=CN=c1c(C#N)c(O)sn1C | false | CCCCC1C(C)CC(C)C1CC | N=c1ccs[nH]1 | 196.235 | 49.6488 | 0.22268 | 5 | 1 | 21 | 73.67 |
CC1CCN(C(C)C1(C)C)C(N)=S | CC1CCN(C(N)=S)C(C)C1(C)C | false | CC(C)C1CCC(C)C(C)(C)C1C | C1CCNCC1 | 200.351 | 60.5154 | 1.9865 | 1 | 1 | 33 | 29.26 |
NC(=O)CC#CC1=C(Cl)C=CN1O | NC(=O)CC#Cc1c(Cl)ccn1O | false | CC(C)CCCC1C(C)CCC1C | c1cc[nH]c1 | 198.609 | 47.3159 | 0.6057 | 3 | 2 | 20 | 68.25 |
CC=NN1SC(=O)C(CC=O)=C1O | CC=Nn1sc(=O)c(CC=O)c1O | false | CCCC1CC(C)C(CCC)C1C | O=c1cc[nH]s1 | 200.219 | 49.5758 | 0.2106 | 6 | 1 | 21 | 71.66 |
OCC1=CC=C(CO1)S(=O)(=O)C=C | C=CS(=O)(=O)C1=CC=C(CO)OC1 | false | CCC1CCC(C(C)(C)CC)CC1 | C1=CCOC=C1 | 202.231 | 48.3206 | 0.335 | 4 | 1 | 23 | 63.6 |
NC(=S)N(N=C)C1(CC1)C1CNC1 | C=NN(C(N)=S)C1(C2CNC2)CC1 | false | CCC(C(C)C)C1(C2CCC2)CC1 | C1CC1C1CNC1 | 198.295 | 56.4981 | -0.1004 | 3 | 2 | 27 | 53.65 |
C=CC(C=C)C1OC2=C1NSC2=N | C=CC(C=C)C1Oc2c1[nH]sc2=N | false | CCC(CC)C1CC2C(C)CCC21 | N=c1s[nH]c2c1OC2 | 194.259 | 51.7774 | 1.97737 | 3 | 2 | 23 | 48.87 |
CNC1=CC(Cl)=C(O1)C=C(O)CO | CNc1cc(Cl)c(C=C(O)CO)o1 | false | CCC(C)CC1CC(CC)CC1C | c1ccoc1 | 203.625 | 50.9563 | 1.8659 | 4 | 3 | 23 | 65.63 |
CC1OC2C3OC(CO)(C13)S2(=O)=O | CC1OC2C3OC(CO)(C13)S2(=O)=O | true | CCC12CC3C(CC(C)C31)C2(C)C | O=S1(=O)C2OC3C2COC31 | 206.219 | 41.4346 | -1.1368 | 5 | 1 | 23 | 72.83 |
COC(C=C)S(=O)(=O)C(=O)C#CC | C=CC(OC)S(=O)(=O)C(=O)C#CC | false | CCCC(C)C(C)(C)C(CC)CC | 202.231 | 48.3708 | 0.1096 | 4 | 0 | 23 | 60.44 | |
CN1C(CS(=O)(=O)N=C1C#C)C#N | C#CC1=NS(=O)(=O)CC(C#N)N1C | false | CCC1CC(C)(C)CC(CC)C1C | O=S1(=O)CCNC=N1 | 197.219 | 47.2188 | -0.81452 | 4 | 0 | 20 | 73.53 |
N1OC2OC=CC3=C(C=NS3)C2=C1 | C1=Cc2sncc2C2=CNOC2O1 | false | C1CC2CCCC2C2CCCC2C1 | C1=Cc2sncc2C2=CNOC2O1 | 194.215 | 48.2187 | 1.3458 | 5 | 1 | 19 | 43.38 |
CC1(OC2C(=O)C1NS2(=O)=O)C#C | C#CC1(C)OC2C(=O)C1NS2(=O)=O | false | CCC1(C)CC2C(C)C1CC2(C)C | O=C1C2COC1S(=O)(=O)N2 | 201.203 | 42.9615 | -1.3947 | 4 | 1 | 20 | 72.47 |
CC1(C)CC(C)(CNC(N)=S)CN1 | CC1(CNC(N)=S)CNC(C)(C)C1 | false | CC(C)CCC1(C)CCC(C)(C)C1 | C1CCNC1 | 201.339 | 59.5938 | 0.5978 | 2 | 3 | 32 | 50.08 |
CC(=C)C1=CC(C=CCCN)=CS1 | C=C(C)c1cc(C=CCCN)cs1 | false | CCCCCC1CCC(C(C)C)C1 | c1ccsc1 | 193.315 | 61.7324 | 3.1432 | 2 | 1 | 28 | 26.02 |
CC1C2N1C(C)C(CS2(=O)=O)=NO | CC1C(=NO)CS(=O)(=O)C2C(C)N12 | false | CCC1CC(C)(C)C2C(C)C2C1C | N=C1CN2CC2S(=O)(=O)C1 | 204.251 | 47.5593 | -0.3363 | 5 | 1 | 25 | 69.74 |
O=S1(=O)NOC2CNC3CC2CC13 | O=S1(=O)NOC2CNC3CC2CC31 | false | CC1(C)CCC2CCC3CC2CC31 | O=S1(=O)NOC2CNC3CC2CC31 | 204.251 | 45.2312 | -1.03 | 4 | 2 | 25 | 67.43 |
CN1C(C#C)C1(CCO)S(O)(=O)=O | C#CC1N(C)C1(CCO)S(=O)(=O)O | false | CCCC1(C(C)(C)C)C(C)C1CC | C1CN1 | 205.235 | 46.3664 | -1.0999 | 4 | 2 | 24 | 77.61 |
NN1CC2C(CC2C=C)OS1(=O)=O | C=CC1CC2OS(=O)(=O)N(N)CC12 | false | CCC1CC2CC(C)(C)C(C)CC12 | O=S1(=O)NCC2CCC2O1 | 204.251 | 46.4802 | -0.3722 | 4 | 1 | 25 | 72.63 |
CNC1CC2=CC(Cl)=CC=C2C=C1 | CNC1C=Cc2ccc(Cl)cc2C1 | false | CCC1CCC2CCC(C)CC2C1 | C1=Cc2ccccc2CC1 | 193.677 | 57.0377 | 2.4973 | 1 | 1 | 25 | 12.03 |
CC1C2C3N2C(CC=O)C1S3(=O)=O | CC1C2C3N2C(CC=O)C1S3(=O)=O | true | CCCC1C2C3C(C)C1C(C)(C)C32 | O=S1(=O)C2CC3C1N3C2 | 201.247 | 45.7558 | -0.599 | 4 | 0 | 24 | 54.22 |
NC1=CC(SN1)=NN(CC=C)C=O | C=CCN(C=O)N=c1cc(N)[nH]s1 | false | CCCC(CC)CC1CCC(C)C1 | N=c1cc[nH]s1 | 198.251 | 51.6121 | 0.1185 | 4 | 2 | 23 | 74.48 |
CC(C)(O)C1=NC=CC2=C1SN=N2 | CC(C)(O)c1nccc2nnsc12 | false | CC(C)(C)C1CCCC2CCCC21 | c1cc2nnsc2cn1 | 195.247 | 50.4548 | 1.3137 | 5 | 1 | 22 | 58.9 |
CCC(C=CC=O)C1=CC=C(C)S1 | CCC(C=CC=O)c1ccc(C)s1 | false | CCCCC(CC)C1CCC(C)C1 | c1ccsc1 | 194.299 | 57.292 | 3.30522 | 2 | 0 | 27 | 17.07 |
CONS(=O)(=O)NC(CC=C)C#C | C#CC(CC=C)NS(=O)(=O)NOC | false | CCCC(CC)CC(C)(C)CCC | 204.251 | 49.6352 | -0.4503 | 3 | 2 | 25 | 67.43 | |
CCC1(N)CC(C)(C1)C1=CSC=C1 | CCC1(N)CC(C)(c2ccsc2)C1 | false | CCC1(C)CC(C)(C2CCCC2)C1 | c1cc(C2CCC2)cs1 | 195.331 | 58.1144 | 2.9071 | 2 | 1 | 30 | 26.02 |
CN1C(=N)OC(C)(C(C)=C)S1(=O)=O | C=C(C)C1(C)OC(=N)N(C)S1(=O)=O | false | CC1CC(C)(C(C)C)C(C)(C)C1C | N=C1NS(=O)(=O)CO1 | 204.251 | 48.7135 | 0.50527 | 4 | 1 | 25 | 70.46 |
CNC1=CC(Cl)=C2CNNC(=O)N12 | CNc1cc(Cl)c2n1C(=O)NNC2 | false | CCC1CC(C)C2CCCC(C)C12 | O=C1NNCc2cccn21 | 200.629 | 49.7581 | 0.7591 | 4 | 3 | 22 | 58.09 |
NC(C=C)=C1C=NNC(=S)N1C=C | C=CC(N)=C1C=NNC(=S)N1C=C | false | CCC(C)C1CCCC(C)C1CC | C=C1C=NNC(=S)N1 | 194.263 | 57.6721 | 0.6621 | 3 | 2 | 23 | 53.65 |
CN1C=C(CS1(=O)=O)C(C)(O)C=O | CN1C=C(C(C)(O)C=O)CS1(=O)=O | false | CCC(C)(C)C1CC(C)C(C)(C)C1 | O=S1(=O)CC=CN1 | 205.235 | 46.3206 | -0.9046 | 4 | 1 | 24 | 74.68 |
CCC1C(CS1(=O)=O)OCC(C)O | CCC1C(OCC(C)O)CS1(=O)=O | false | CCC1C(CCC(C)C)CC1(C)C | O=S1(=O)CCC1 | 208.279 | 49.2866 | -0.0406 | 4 | 1 | 29 | 63.6 |
OC1CCC1C=CNS(=O)(=O)C#N | N#CS(=O)(=O)NC=CC1CCC1O | false | CCC(C)(C)CCCC1CCC1C | C1CCC1 | 202.235 | 45.5393 | -0.32852 | 4 | 2 | 23 | 90.19 |
CN1SC2=NC3=CSC=C3NC2=N1 | CN1N=C2Nc3cscc3N=C2S1 | false | CC1CC2CC3CCCC3CC2C1 | c1scc2c1N=C1SNN=C1N2 | 210.287 | 57.8257 | 2.1107 | 6 | 1 | 19 | 39.99 |
CN(C=C(CN)C(=C)C#C)C(N)=S | C#CC(=C)C(=CN(C)C(N)=S)CN | false | CCC(C)C(CC)CC(C)C(C)C | 195.291 | 59.6588 | 0.1938 | 2 | 2 | 26 | 55.28 | |
CCCCNC1C=C(C)CS1(=O)=O | CCCCNC1C=C(C)CS1(=O)=O | true | CCCCCC1CC(C)CC1(C)C | O=S1(=O)CC=CC1 | 203.307 | 54.2425 | 1.0769 | 3 | 1 | 30 | 46.17 |
CCC12C3CC(C3NS1(=O)=O)N2C | CCC12C3CC(C3NS1(=O)=O)N2C | true | CCC12C(C)C3CC1C3CC2(C)C | O=S1(=O)NC2C3CC2C1N3 | 202.279 | 48.5235 | -0.2718 | 3 | 1 | 27 | 49.41 |
C1CC2N(OCC3=C2SN=N3)C=N1 | C1=NCCC2c3snnc3CON12 | false | C1CCC2C(C1)CCC1CCCC12 | C1=NCCC2c3snnc3CON12 | 196.235 | 47.254 | 0.7584 | 6 | 0 | 21 | 50.61 |
CCC(C)=NOCC(=C)S(C)(=O)=O | C=C(CON=C(C)CC)S(C)(=O)=O | false | CCC(C)CCCC(C)C(C)(C)C | 205.279 | 53.3358 | 1.3472 | 4 | 0 | 28 | 55.73 | |
NC(=N)C(=O)CC1=C(Cl)C(O)=CN1 | N=C(N)C(=O)Cc1[nH]cc(O)c1Cl | false | CC(C)C(C)CC1CCC(C)C1C | c1cc[nH]c1 | 201.613 | 48.0926 | 0.42127 | 3 | 4 | 21 | 102.96 |
CC1=NOS(=O)(=O)OC2=CC=NN12 | CC1=NOS(=O)(=O)Oc2ccnn21 | false | CC1CCC(C)(C)CC2CCCC12 | O=S1(=O)ON=Cn2nccc2O1 | 203.179 | 41.3668 | -0.2816 | 7 | 0 | 18 | 82.78 |
CC1COC(=CC1=C)C1=NSC=C1 | C=C1C=C(c2ccsn2)OCC1C | false | CC1CCC(C2CCCC2)CC1C | C=C1C=C(c2ccsn2)OCC1 | 193.271 | 54.347 | 2.7065 | 3 | 0 | 24 | 22.12 |
CC12NC1C1COC2S(=O)(=O)C1O | CC12NC1C1COC2S(=O)(=O)C1O | true | CC1C2CCC(C1(C)C)C1(C)CC21 | O=S1(=O)CC2COC1C1NC21 | 205.235 | 43.4853 | -1.5638 | 5 | 2 | 24 | 85.54 |
CC=NN(C)C1C(C)(C)NS1(=O)=O | CC=NN(C)C1C(C)(C)NS1(=O)=O | true | CCCC(C)C1C(C)(C)CC1(C)C | O=S1(=O)CCN1 | 205.283 | 51.8515 | -0.0384 | 4 | 1 | 28 | 61.77 |
NCCCOC1=C(Cl)C=CN=C1N | NCCCOc1c(Cl)ccnc1N | false | CCCCCC1C(C)CCCC1C | c1ccncc1 | 201.657 | 52.8258 | 1.0448 | 4 | 2 | 25 | 74.16 |
CS(=O)(=O)C1(ON=C)OC=CC1=C | C=NOC1(S(C)(=O)=O)OC=CC1=C | false | CCCC1(C(C)(C)C)CCCC1C | C=C1C=COC1 | 203.219 | 47.5738 | 0.4171 | 5 | 0 | 22 | 64.96 |
CC1OC1C=C1CCS(=O)(=O)C1O | CC1OC1C=C1CCS(=O)(=O)C1O | true | CC1CC1CC1CCC(C)(C)C1C | O=S1(=O)CCC(=CC2CO2)C1 | 204.247 | 46.8286 | -0.163 | 4 | 1 | 25 | 66.9 |
CC(=C)C(NS(C)(=O)=O)C(N)CN | C=C(C)C(NS(C)(=O)=O)C(N)CN | false | CCC(C)C(CC(C)(C)C)C(C)C | 207.299 | 53.6113 | -1.2337 | 4 | 3 | 30 | 98.21 | |
C=C1C(CNS1(=O)=O)NCC1CO1 | C=C1C(NCC2CO2)CNS1(=O)=O | false | CC1C(CCC2CC2)CCC1(C)C | C=C1C(NCC2CO2)CNS1(=O)=O | 204.251 | 47.5932 | -1.2099 | 4 | 2 | 25 | 70.73 |
CC1C2CC(C)=CC(=C)C2S1(=O)=O | C=C1C=C(C)CC2C(C)S(=O)(=O)C12 | false | CC1CC(C)C2C(C1)C(C)C2(C)C | C=C1C=CCC2CS(=O)(=O)C12 | 198.287 | 53.1738 | 1.6943 | 2 | 0 | 27 | 34.14 |
O=S1(=O)CCC2C3CC(CC23)ON1 | O=S1(=O)CCC2C3CC(CC23)ON1 | true | CC1(C)CCC2CC3C(CC1)C3C2 | O=S1(=O)CCC2C3CC(CC23)ON1 | 203.263 | 46.1165 | 0.2657 | 3 | 1 | 26 | 55.4 |
CC(=C)CC1COC2C1NS2(=O)=O | C=C(C)CC1COC2C1NS2(=O)=O | false | CC(C)CC1CCC2C1CC2(C)C | O=S1(=O)NC2CCOC21 | 203.263 | 48.5045 | 0.2267 | 3 | 1 | 26 | 55.4 |
OC1=CN=C(CCOC=CC#C)S1 | C#CC=COCCc1ncc(O)s1 | false | CCCCCCCC1CCC(C)C1 | c1cscn1 | 195.243 | 51.4078 | 1.5547 | 4 | 1 | 22 | 42.35 |
OCC(OCCS(=O)(=O)C#C)C=O | C#CS(=O)(=O)CCOC(C=O)CO | false | CCC(CC)CCCC(C)(C)CC | 206.219 | 45.5096 | -1.4317 | 5 | 1 | 23 | 80.67 | |
CCC1(C)C(=O)C(C)C2=C1SC=N2 | CCC1(C)C(=O)C(C)c2ncsc21 | false | CCC1(C)C(C)C(C)C2CCCC21 | O=C1Cc2ncsc2C1 | 195.287 | 53.179 | 2.497 | 3 | 0 | 26 | 29.96 |
OC1C2C1N1CC3C2C1CS3(=O)=O | O=S1(=O)CC2C3C4C(O)C4N2CC31 | false | CC1C2C3CC4C(C3CC4(C)C)C12 | O=S1(=O)CC2C3C4CC4N2CC31 | 201.247 | 44.8436 | -1.5433 | 4 | 1 | 24 | 57.61 |
CN1CC2CC3NCS(=O)(=O)C13C2 | CN1CC2CC3NCS(=O)(=O)C31C2 | false | CC1CC2CC3CCC(C)(C)C13C2 | O=S1(=O)CNC2CC3CNC21C3 | 202.279 | 48.7955 | -0.6178 | 4 | 1 | 27 | 49.41 |
CC1C=C(OS1(=O)=O)N1C=NN=C1 | CC1C=C(n2cnnc2)OS1(=O)=O | false | CC1CC(C2CCCC2)CC1(C)C | O=S1(=O)CC=C(n2cnnc2)O1 | 201.207 | 43.7618 | -0.175 | 6 | 0 | 20 | 74.08 |
CC(=O)C(C=C)C1=C(Cl)C=C(C)N1 | C=CC(C(C)=O)c1[nH]c(C)cc1Cl | false | CCC(C(C)C)C1CC(C)CC1C | c1cc[nH]c1 | 197.665 | 54.1587 | 2.83512 | 1 | 1 | 25 | 32.86 |
CON1SC(OC)=C(C(C)C)C1=N | COc1sn(OC)c(=N)c1C(C)C | false | CCC1CC(CC)C(C(C)C)C1C | N=c1ccs[nH]1 | 202.279 | 51.3087 | 1.21947 | 5 | 1 | 27 | 47.24 |
CN1C2=CN=CN2C2=NSC(O)=C12 | Cn1c2c(O)snc2n2cncc12 | false | CC1CCC2C3CCCC3C(C)C12 | c1snc2c1[nH]c1cncn12 | 194.219 | 49.0058 | 0.9881 | 6 | 1 | 19 | 55.35 |
CCC1=C(SC(=O)N1)C1C(C)C1O | CCc1[nH]c(=O)sc1C1C(C)C1O | false | CCC1CC(C)CC1C1C(C)C1C | O=c1[nH]cc(C2CC2)s1 | 199.275 | 52.2295 | 1.093 | 3 | 2 | 26 | 53.09 |
OC1(CC2=CNS(=O)(=O)C2=C1)C#N | N#CC1(O)C=C2C(=CNS2(=O)=O)C1 | false | CCC1(C)CC2CCC(C)(C)C2C1 | O=S1(=O)NC=C2CCC=C21 | 198.203 | 43.4013 | -0.65442 | 4 | 2 | 19 | 90.19 |
C#CC1=NN2CC2C2=C(O1)SC=C2 | C#CC1=NN2CC2c2ccsc2O1 | false | CCC1CC2CCCC2C2CC2C1 | C1=NN2CC2c2ccsc2O1 | 190.227 | 50.662 | 1.4439 | 4 | 0 | 19 | 24.6 |
CCCC(=O)N(C)N1CCS1(=O)=O | CCCC(=O)N(C)N1CCS1(=O)=O | true | CCCC(C)C(C)C1CCC1(C)C | O=S1(=O)CCN1 | 206.267 | 48.1708 | -0.1947 | 3 | 0 | 27 | 57.69 |
CC(C#CC=NO)C(O)S(C)(=O)=O | CC(C#CC=NO)C(O)S(C)(=O)=O | true | CCCCCC(C)C(C)C(C)(C)C | 205.235 | 48.0691 | -0.5511 | 5 | 2 | 24 | 86.96 | |
C=NNCC(=CC#N)C1=CSC=N1 | C=NNCC(=CC#N)c1cscn1 | false | CCCCC(CCC)C1CCCC1 | c1cscn1 | 192.247 | 53.2557 | 1.25528 | 5 | 1 | 21 | 61.07 |
COC1=C2OC3=C(CCO3)C2=CS1 | COc1scc2c3c(oc12)OCC3 | false | CCC1CCC2C3CCCC3CC12 | c1scc2c3c(oc12)OCC3 | 196.227 | 49.842 | 2.4378 | 4 | 0 | 21 | 31.6 |
CNCC1=C(C(C)C)S(=O)(=O)CC1 | CNCC1=C(C(C)C)S(=O)(=O)CC1 | true | CCCC1CCC(C)(C)C1C(C)C | O=S1(=O)C=CCC1 | 203.307 | 54.1945 | 0.9344 | 3 | 1 | 30 | 46.17 |
O=S1(=O)CC=CC2COCC22CC12 | O=S1(=O)CC=CC2COCC23CC31 | false | CC1(C)CCCC2CCCC23CC13 | O=S1(=O)CC=CC2COCC23CC31 | 200.259 | 48.0738 | 0.3761 | 3 | 0 | 25 | 43.37 |
C=C1OC2=C(SN=C2)C2=NN=CN12 | C=C1Oc2cnsc2-c2nncn21 | false | CC1CC2CCCC2C2CCCC12 | C=C1Oc2cnsc2-c2nncn21 | 192.203 | 47.088 | 1.2222 | 6 | 0 | 17 | 52.83 |
CN(NC(N)=S)C1CC11COC=C1 | CN(NC(N)=S)C1CC12C=COC2 | false | CC(C)CC(C)C1CC12CCCC2 | C1=CC2(CC2)CO1 | 199.279 | 53.6141 | -0.031 | 3 | 2 | 26 | 50.52 |
CC1C=C(CC=C)NC(=S)N1C=O | C=CCC1=CC(C)N(C=O)C(=S)N1 | false | CCCC1CC(C)C(CC)C(C)C1 | S=C1NC=CCN1 | 196.275 | 55.9957 | 1.1814 | 2 | 1 | 25 | 32.34 |
NC(CC=O)=NC1=CC(Cl)=C(O)O1 | NC(CC=O)=Nc1cc(Cl)c(O)o1 | false | CCCC(C)CC1CC(C)C(C)C1 | c1ccoc1 | 202.597 | 47.3462 | 1.2163 | 4 | 2 | 20 | 88.82 |
O=C1NOC(C#C)C2C1CS2(=O)=O | C#CC1ONC(=O)C2CS(=O)(=O)C12 | false | CCC1CCC(C)C2CC(C)(C)C12 | O=C1NOCC2C1CS2(=O)=O | 201.203 | 42.9135 | -1.5372 | 4 | 1 | 20 | 72.47 |
CC12CC(N3NN=CC3=N1)S2(=O)=O | CC12CC(N3NN=CC3=N1)S2(=O)=O | true | CC12CC3CCCC3C(C1)C2(C)C | O=S1(=O)C2CC1N1NN=CC1=N2 | 200.223 | 46.6315 | -0.9347 | 6 | 1 | 21 | 74.13 |
CC1OC1C#CC1=NSC(O)=C1Cl | CC1OC1C#Cc1nsc(O)c1Cl | false | CC1CC1CCC1CCC(C)C1C | C(#CC1CO1)c1ccsn1 | 215.661 | 50.0018 | 1.6409 | 4 | 1 | 19 | 45.65 |
O=C1OCC1C=CCC1=CC=CS1 | O=C1OCC1C=CCc1cccs1 | false | CC1CCC1CCCC1CCCC1 | O=C1OCC1C=CCc1cccs1 | 194.255 | 51.612 | 2.0198 | 3 | 0 | 23 | 26.3 |
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